Index,mol_min,Drug_Name,Zhu_2_class,Source_Zhu,Fourches_2_class,Source_Fourches,LiuR_3_class,LiuR_2_class,Source_LiuR,Source_LiuZ_PLOS_SIDER,LiuZ_SIDER_Combined_Scores,LiuZ_SIDER_2_class,LiuZ_Pfizer_2_class,Source_LiuZ_Pfizer,LiuZ_OBrien_3_class,LiuZ_OBrien_2_class,Source_LiuZ_OBrien,Ekins_2_class,Source_Ekins,Rodgers_Activity,Rodgers_2_class,Source_Rodgers,DILI_3class_Chen,DILI_2class_Chen,Source_Chen,Sum_Score_DILI,Sources_total,DILI_Characterization,DILI_Total_2_class,apol,ast_fraglike,ast_fraglike_ext,ast_violation,ast_violation_ext,a_acc,a_acid,a_aro,a_base,a_count,a_don,a_donacc,a_heavy,a_hyd,a_IC,a_ICM,a_nB,a_nBr,a_nC,a_nCl,a_nF,a_nH,a_nI,a_nN,a_nO,a_nP,a_nS,balabanJ,BCUT_PEOE_0,BCUT_PEOE_1,BCUT_PEOE_2,BCUT_PEOE_3,BCUT_SLOGP_0,BCUT_SLOGP_1,BCUT_SLOGP_2,BCUT_SLOGP_3,BCUT_SMR_0,BCUT_SMR_1,BCUT_SMR_2,BCUT_SMR_3,bpol,b_1rotN,b_1rotR,b_ar,b_count,b_double,b_heavy,b_max1len,b_rotN,b_rotR,b_single,b_triple,chi0,chi0v,chi0v_C,chi0_C,chi1,chi1v,chi1v_C,chi1_C,chiral,chiral_u,density,diameter,FCharge,GCUT_PEOE_0,GCUT_PEOE_1,GCUT_PEOE_2,GCUT_PEOE_3,GCUT_SLOGP_0,GCUT_SLOGP_1,GCUT_SLOGP_2,GCUT_SLOGP_3,GCUT_SMR_0,GCUT_SMR_1,GCUT_SMR_2,GCUT_SMR_3,Kier1,Kier2,Kier3,KierA1,KierA2,KierA3,KierFlex,lip_acc,lip_don,lip_druglike,lip_violation,logP(o/w),logS,mr,mutagenic,nmol,opr_brigid,opr_leadlike,opr_nring,opr_nrot,opr_violation,PC+,PC-,PEOE_PC+,PEOE_PC-,PEOE_RPC+,PEOE_RPC-,PEOE_VSA+0,PEOE_VSA+1,PEOE_VSA+2,PEOE_VSA+3,PEOE_VSA+4,PEOE_VSA+5,PEOE_VSA+6,PEOE_VSA-0,PEOE_VSA-1,PEOE_VSA-2,PEOE_VSA-3,PEOE_VSA-4,PEOE_VSA-5,PEOE_VSA-6,PEOE_VSA_FHYD,PEOE_VSA_FNEG,PEOE_VSA_FPNEG,PEOE_VSA_FPOL,PEOE_VSA_FPOS,PEOE_VSA_FPPOS,PEOE_VSA_HYD,PEOE_VSA_NEG,PEOE_VSA_PNEG,PEOE_VSA_POL,PEOE_VSA_POS,PEOE_VSA_PPOS,petitjean,petitjeanSC,Q_PC+,Q_PC-,Q_RPC+,Q_RPC-,Q_VSA_FHYD,Q_VSA_FNEG,Q_VSA_FPNEG,Q_VSA_FPOL,Q_VSA_FPOS,Q_VSA_FPPOS,Q_VSA_HYD,Q_VSA_NEG,Q_VSA_PNEG,Q_VSA_POL,Q_VSA_POS,Q_VSA_PPOS,radius,reactive,rings,RPC+,RPC-,rsynth,SlogP,SlogP_VSA0,SlogP_VSA1,SlogP_VSA2,SlogP_VSA3,SlogP_VSA4,SlogP_VSA5,SlogP_VSA6,SlogP_VSA7,SlogP_VSA8,SlogP_VSA9,SMR,SMR_VSA0,SMR_VSA1,SMR_VSA2,SMR_VSA3,SMR_VSA4,SMR_VSA5,SMR_VSA6,SMR_VSA7,TPSA,VAdjEq,VAdjMa,VDistEq,VDistMa,vdw_area,vdw_vol,vsa_acc,vsa_acid,vsa_base,vsa_don,vsa_hyd,vsa_other,vsa_pol,Weight,weinerPath,weinerPol,zagreb,ABCG2_Inhib,ABCB1_Inhib,BSEP_Inhib,OATP1B1_Sum_Binary,OATP1B3_Sum_Binary,Binary_Characterization 1,BrC(Cl)C(F)(F)F,Halothane,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA),Positive,1,11.087793,1,1,0,0,0,0,0,0,8,0,0,7,6,17.245113,2.1556392,0,1,2,1,3,1,0,0,0,0,0,3.5411971,-2.1609554,-0.16815934,-0.014314667,2.4710751,-2.2923107,0.35296118,0.65266627,2.3941054,-2.0296006,0.1108,0.59822571,2.6164353,6.4122071,0,0,0,7,0,6,3,1,0.16666667,7,0,6.0773501,5.3090982,1.0773503,1.0773503,2.9433756,2.6441689,0.28867513,0.28867513,1,1,1.6852216,3,0,-0.57579631,-0.32815933,-0.17331371,1.6453971,-0.82461953,0.1683479,0.48503697,1.7635109,-0.47829944,-0.049199998,0.40612909,1.8686388,7,1.8518518,2.6666667,11.15408,3.1990712,5.0179791,5.0975285,0,0,1,0,2.36112,-2.41307,2.3564184,1,1,0,1,0,0,0,1.54,-1.54,0.66604131,-0.66604131,0.62363118,0.25247586,0,4.2653861,0,1.009824,0,0,9.0455017,0,43.624847,29.581947,35.725906,0,0,0,0.92661053,0.88381082,0,0.073389463,0.11618917,0.073389463,114.20792,108.9327,0,9.0455017,14.320712,9.0455017,0.33333334,0.5,1.54,-1.54,0.66233766,0.22077923,0.034606636,0.88381082,0.88381082,0.96539336,0.11618917,0.081582531,4.2653861,108.9327,108.9327,118.98803,14.320712,10.055326,2,1,0,0.66233766,0.22077923,1,2.5085001,0,7.7595162,4.5953569,0,0,0,0,0,0,129.98308,2.4623001,0,44.880341,7.7595162,4.5953569,0,0,0,85.102737,0,0.80309099,3.5849626,1.5566567,5.2844763,123.25342,117.12466,0,0,0,0,117.9782,4.5634146,0,197.381,42,6,30,0.5403887,0.0028506848,0.2,0,0,1 2,BrCCC(=O)N1CCN(CC1)C(=O)CCBr,Pipobroman,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,38.172688,0,0,1,2,2,0,0,0,32,0,2,16,10,56.78072,1.7743975,0,2,10,0,0,16,0,2,2,0,0,2.2782962,-2.7303708,-0.20654908,0.050590545,2.6667571,-2.8687437,-0.12789877,0.55630773,2.545733,-2.4482,0.074696049,0.59939069,2.9389095,25.947311,6,0.375,0,32,2,16,3,6,0.375,30,0,11.966255,12.2957,6.6568542,6.8115549,7.6850705,7.6049399,2.7071068,2.8164966,0,0,1.0459057,11,0,-0.85135502,-0.38028762,-0.10940946,2.5234125,-0.97002232,-0.34944323,0.083617188,2.458575,-0.5112831,-0.11122406,0.26791096,2.7729113,14.0625,7.3499999,4.4236112,15.836418,8.3447475,5.0529146,8.2594318,4,0,1,0,0.28200001,-1.82344,7.0076666,1,1,6,1,1,6,0,2.9200001,-2.9200001,1.4062433,-1.4062433,0.15956625,0.24095421,121.78497,34.123089,0,0,25.899061,0,0,0,87.249695,0,0,0,27.133842,0,0.82095009,0.38618213,0.091609374,0.17904988,0.61381787,0.087440506,243.15776,114.38354,27.133842,53.032902,181.80713,25.899061,0.45454547,0.83333331,2.9200001,-2.9200001,0.19486301,0.2260274,0.28916779,0.38618213,0.38618213,0.71083218,0.61381787,0.32465008,85.648804,114.38354,114.38354,210.54187,181.80713,96.158325,6,1,1,0.19486301,0.2260274,1,1.2272,0,16.766195,47.724434,111.23418,0,0,0,0,37.736813,91.908188,6.9981999,47.724434,6.2486277,0,0,0,37.736813,121.75175,91.908188,40.619999,0.54356444,5,3.1387215,7.6593847,296.19067,340.43033,27.133842,0,0,0,231.76904,25.899061,27.133842,356.05798,496,21,72,0.10922672,0.0026397544,0.2,0,0,1 3,Br[C@@H](C(C)C)C(=O)NC(=O)N,Bromisoval,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,24.748722,1,1,0,0,2,0,0,0,22,2,4,11,5,40.543972,1.8429079,0,1,6,0,0,11,0,2,2,0,0,3.7551992,-2.5856392,-0.45930287,0.38201928,2.5960484,-2.6872482,-0.27589107,0.51766998,2.6331074,-2.3416512,-0.25043502,0.53542632,2.8557363,15.231277,2,0.2,0,21,2,10,4,4,0.40000001,19,0,9.0165081,8.0125084,4.1547008,4.309401,4.9472647,4.1075258,1.776709,1.8213673,1,0,1.001325,6,0,-0.8010506,-0.39853618,0.047852173,2.2039893,-1.3709102,-0.31561732,0.1383841,2.2238393,-0.52610993,-0.1990156,0.16018876,2.4615138,11,4.7928996,4.4444447,10.494071,4.5491385,4.1992679,4.3399076,4,3,1,0,0.87599999,-1.92191,4.5301433,1,1,0,1,0,2,0,2.6600001,-2.6600001,1.3744814,-1.3744814,0.23283763,0.25587431,29.857702,4.2653861,0,25.857038,12.949531,0,17.440542,0,81.120201,0,0,13.566921,13.703812,6.6511192,0.68691289,0.56005448,0.16514035,0.31308708,0.43994552,0.14794675,141.10033,115.04205,33.921852,64.311928,90.370201,30.390074,0.5,1,2.6600001,-2.6600001,0.25939849,0.30075186,0.3486571,0.3775174,0.3775174,0.65134287,0.6224826,0.2738255,71.618446,77.5467,77.5467,133.79381,127.86555,56.247112,3,1,0,0.25939849,0.30075186,1,0.60079998,50.90794,10.088739,28.142542,0,4.4107962,0,0,0,0,136.46834,4.5279102,47.724434,0,22.421547,4.2803254,32.897186,0,10.088739,112.60612,72.190002,0.64681429,4.321928,2.4891124,6.5994034,205.41226,222.77481,27.133842,0,0,23.425066,106.9025,30.390074,50.558907,223.06999,166,12,46,0.26704642,0.0044384804,0.2,0,0,1 4,Br\C=C\C1=CN([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC1=O,Brivudine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,37.288307,0,0,2,4,5,0,0,0,32,3,8,19,9,60.230896,1.8822155,0,1,11,0,0,13,0,2,5,0,0,1.9921391,-2.5221596,-0.61711609,0.70321542,2.7554851,-2.6727114,-0.66180998,0.5759896,2.6406889,-2.3160009,-0.49727228,0.78620213,2.9642105,21.973692,3,0.15000001,0,33,4,20,4,3,0.15000001,29,0,13.991199,11.408662,6.378315,6.9996357,9.0620804,6.5467391,2.7187619,3.2079082,3,0,0.99070817,10,0,-0.80136716,-0.45011359,0.14639376,2.5536115,-1.169916,-0.41943115,0.13865332,2.4855778,-0.52688044,-0.22821082,0.2375422,2.7825956,15.39,6.6352043,3.3659606,13.73782,5.883369,2.9690251,4.2539296,7,3,1,0,-0.93099999,-1.65165,6.879077,0,1,12,1,2,4,0,4.3600001,-4.3600001,2.3087463,-2.3087463,0.14351973,0.16994835,33.978001,56.187851,14.300869,8.6190128,20.648346,12.949531,17.440542,24.553476,43.624847,0,0,13.566921,13.703812,18.038837,0.65294015,0.40880033,0.16321182,0.34705982,0.5911997,0.18384799,181.26405,113.48789,45.30957,96.347992,164.12415,51.038418,0.5,1,4.3600001,-4.3600001,0.15825687,0.1559633,0.49885428,0.46912161,0.16321182,0.50114572,0.53087837,0.3379339,138.48796,130.23381,45.30957,139.12408,147.37823,93.814522,5,0,2,0.15825687,0.1559633,1,-0.20110001,68.781204,13.213054,53.839226,20.926258,0,3.185575,0,52.370255,18.868406,69.816307,6.7898302,58.724319,53.894768,18.01075,22.162695,0,71.238663,31.014997,45.954094,99.099998,0.5023343,5.321928,3.0420721,8.2081661,277.61206,336.26248,29.637598,0,0,5.6825762,152.57756,43.339603,62.454014,333.138,699,29,96,0.062010992,0.083749592,0.2,0,0,0 5,Brc1[nH]c2c3c1CC1N(CC(C=C1c3ccc2)C(=O)N[C@]1(O[C@@]2(O)N(C(CC(C)C)C(=O)N3C2CCC3)C1=O)C(C)C)C,Bromocriptine,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/4,Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,95.55172,0,0,3,5,6,0,9,0,83,3,9,43,27,133.03188,1.6027936,0,1,32,0,0,40,0,5,5,0,0,1.151428,-2.7203164,-0.54753286,0.58121163,2.8865144,-2.8728044,-0.47253177,0.5346145,2.7732677,-2.482374,-0.35848182,0.74246675,3.1097176,57.068279,5,0.10204082,10,89,4,49,5,6,0.12244898,75,0,30.584694,26.901953,20.516144,21.731321,20.36857,16.264891,10.513597,11.924576,6,4,0.8113215,16,0,-0.84952515,-0.40857688,0.046593249,3.2792797,-1.1639259,-0.32188463,0.058313772,3.2352631,-0.53656334,-0.20862782,0.16869709,3.5146177,31.591837,11.312611,4.7454276,27.118015,9.6738281,4.04704,6.1008143,10,3,1,1,5.0999999,-7.10642,16.361883,0,1,33,0,7,5,3,7.198,-7.1999998,3.6901617,-3.6901617,0.076263748,0.09451063,166.40028,36.600922,6.2919211,17.238026,36.223236,18.549088,0,120.54932,111.75542,0,0,0,43.204517,8.0413227,0.81230873,0.50198913,0.090724036,0.18769126,0.4980109,0.096967213,458.83588,283.55057,51.245842,106.01817,281.30347,54.77232,0.5,1,7.198,-7.1999998,0.11947763,0.1125,0.65577757,0.28611508,0.11217739,0.3442224,0.71388489,0.23204502,370.41864,161.61327,63.363853,194.43542,403.24078,131.07156,8,1,7,0.11947763,0.1125,0.58139533,3.19277,43.395977,25.149292,111.31797,36.879158,19.603539,54.391869,0,78.47541,56.605217,179.25815,16.415819,82.58654,34.758167,50.654945,18.317057,7.9026761,146.04636,52.655506,212.15533,118.21,0.29901332,6.6147099,3.7771301,10.58389,564.85406,806.83923,43.204517,0,0,11.365152,404.48306,51.191368,68.136589,654.60596,5950,92,256,0.22018433,0.96472502,1.0,4,4,0 6,Brc1c(Br)c(Br)c2c(C(OC2=O)(c2cc(S(O)(=O)=O)c(O)cc2)c2cc(S(O)(=O)=O)c(O)cc2)c1Br,Buthinioninesulphoxime,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,67.887932,0,0,4,6,9,0,18,0,46,8,17,36,23,91.206726,1.9827549,0,4,20,0,0,10,0,0,10,0,2,1.8219653,-2.3824403,-0.78484768,0.74137276,2.5511639,-2.3201804,-0.73868018,0.84540701,2.6417911,-2.1143355,-0.58995986,0.98479879,2.8221538,31.91807,4,0.1025641,18,49,1,39,3,4,0.1025641,30,0,26.955301,25.00778,10.464102,12.248194,16.512615,15.283766,5.9760675,8.1320114,0,0,1.2553349,10,0,-0.75027269,-0.45781893,0.12210996,2.8043599,-0.80757421,-0.4031474,0.22667184,2.9231493,-0.46264696,-0.20291416,0.36145645,3.0950024,28.994083,9.8779297,4.8160586,32.786629,11.209249,5.47857,10.208707,10,4,0,2,5.8579998,-9.1626101,13.878224,0,1,22,0,4,4,3,7.8239999,-7.8260002,3.0615971,-3.0615971,0.1068169,0.11493709,15.63445,72.959007,23.025566,16.917038,20.648346,14.708499,8.3692026,199.0092,24.509808,0,0,64.033043,36.488438,15.535081,0.68782562,0.66344386,0.22674486,0.31217438,0.33655614,0.085429519,352.05508,339.57559,116.05656,159.78261,172.26212,43.726048,0.5,1,7.8239999,-7.8260002,0.19082311,0.087400973,0.61884922,0.7406258,0.22674486,0.38115075,0.25937417,0.15440589,316.75037,379.0802,116.05656,195.08733,132.75748,79.030754,5,1,4,0.19082311,0.087400973,0.30555555,4.2835999,96.631958,104.08884,28.166185,0,36.604515,15.321886,0,105.85911,0,194.30324,13.76793,131.20547,96.631958,15.321886,23.229156,0,105.85911,7.7454643,200.98267,175.5,0.3281796,6.2854023,3.2458479,10.125578,511.83768,632.53082,13.566921,0,0,0,312.47958,40.23782,136.75034,794.03796,3310,75,206,0.25640574,0.10077763,0.9,4,4,1 7,Brc1c(nc(nc1Oc1c(cc(cc1C)C#N)C)Nc1ccc(cc1)C#N)N,Etravirine,1,Zhu LD,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,2/2,Zhu LiuR,Positive,1,55.653896,0,0,3,5,4,0,18,0,43,2,6,28,16,72.777687,1.6925044,0,1,20,0,0,15,0,6,1,0,0,1.5537891,-2.3332367,-0.68298334,0.70084441,2.3173604,-2.3306668,-0.59841186,0.80591482,2.4907336,-2.0476351,-0.44523856,0.91269302,2.6156757,23.564104,4,0.13333334,18,45,0,30,2,6,0.2,25,2,20.258783,16.702515,11.464102,13.430357,13.405417,8.9966125,5.4760675,7.5705166,0,0,0.85184222,16,0,-0.78349084,-0.50417936,0.10880985,2.456228,-1.3347977,-0.30003089,0.27177647,2.6170957,-0.4846575,-0.21605732,0.34094691,2.7603142,22.68,10.346939,5.7956104,16.456987,7.4117494,4.1135511,4.3562527,7,3,1,0,3.8069999,-6.7491002,10.978179,1,1,18,1,3,6,1,5.3169999,-5.3179998,1.981679,-1.981679,0.10582109,0.14595668,32.291866,79.066925,39.299809,12.949531,15.681574,0,0,159.06671,0,0,41.167557,5.8194671,9.1548758,0,0.9222914,0.54552478,0.037957937,0.077708617,0.45447522,0.039750677,363.84241,215.2086,14.974342,30.655916,179.2897,15.681574,0.5,1,5.3169999,-5.3179998,0.1354147,0.16923656,0.59463489,0.45047912,0.13596545,0.40536514,0.54952091,0.26939967,234.58246,177.71326,53.638142,159.91586,216.78506,106.27772,8,0,3,0.1354147,0.16923656,0.64285713,4.7174082,43.897076,51.58181,0,95.322205,12.7423,3.0551045,0,105.85911,0,129.64792,10.92891,0,106.68966,3.0551045,56.003822,24.994511,138.75629,0,112.60612,120.64,0.38983503,5.9068904,3.6458654,9.3122663,394.49832,510.99252,46.850132,0,0,23.425066,223.53716,82.924438,70.2752,435.285,2190,45,144,0.67188567,0.43907148,0.4,3,3,1 8,Brc1c2nccnc2ccc1NC=1NCCN=1,Brimonidine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,34.57793,1,1,0,0,3,0,10,0,27,2,5,17,11,45.499294,1.685159,0,1,11,0,0,10,0,5,0,0,0,1.59092,-2.393491,-0.65420222,0.69004971,2.4757881,-2.6165967,-0.55121762,0.83364642,2.391638,-2.127656,-0.41917819,0.96225971,2.7657688,17.502069,1,0.052631579,11,29,1,19,2,2,0.10526316,17,0,11.664926,10.529217,6.2236147,7.1293921,8.3433371,6.0829968,2.4940169,3.3164966,0,0,0.93293381,9,0,-0.84504622,-0.42738435,0.091937453,2.2966471,-1.170115,-0.36443087,0.24149504,2.3979666,-0.50483513,-0.18554682,0.31794584,2.6273751,12.055402,5.3254437,2.5599999,9.5097895,4.1335397,1.9615269,2.3122995,5,2,1,0,1.4585299,-2.0613899,6.7689199,0,1,16,1,3,2,0,3.7160001,-3.7160001,1.5453967,-1.5453967,0.12789981,0.2291027,46.684155,62.966724,6.6995511,32.919601,0,0,0,68.134659,0,0,0,0,17.047728,0.27378201,0.92620546,0.36406744,0.073794536,0.073794536,0.63593256,0,217.40469,85.456169,17.32151,17.32151,149.27003,0,0.44444445,0.80000001,3.7160001,-3.7160001,0.14800861,0.22039828,0.61646861,0.36406744,0.073794536,0.38353139,0.63593256,0.30973685,144.70134,85.456169,17.32151,90.024864,149.27003,72.703354,5,0,3,0.14800861,0.22039828,1,1.7634,18.01075,53.480904,0,36.879158,0,19.840633,0,74.003357,0,48.710842,7.11654,0,50.35659,21.065855,0,25.055773,69.71508,38.778248,45.954094,62.200001,0.56150466,5.2479277,2.947526,7.8666224,234.7262,313.1412,17.047728,0,0,11.365152,178.79073,15.681574,28.41288,292.13998,515,24,90,0.32778975,0.10031661,0.2,0,0,0 9,Brc1cc(Br)cc(CN(C)C2CCCCC2)c1N,Bromhexine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,46.27586,0,0,2,3,1,0,6,0,38,1,2,18,16,55.679714,1.4652556,0,2,14,0,0,20,0,2,0,0,0,1.8685421,-2.8145618,-0.48318708,0.50176167,2.7405603,-2.7566507,-0.1645322,0.74812883,2.847904,-2.5506163,-0.11306673,0.80341822,3.0022626,25.764139,3,0.15789473,6,39,0,19,4,3,0.15789473,33,0,13.120955,13.927177,8.9746914,9.5436058,8.575387,8.0990267,4.8247504,5.5244045,0,0,0.9380964,9,0,-0.85424018,-0.35160017,0.0045097251,2.6843653,-1.3344903,-0.19354133,0.24100037,2.799042,-0.52698815,-0.075786516,0.26630315,2.943681,14.409972,6.43787,3.75,15.983519,7.1855726,4.2048254,6.3805966,2,2,1,0,4.928,-4.6291299,8.2851677,1,1,12,1,2,5,1,2.3759999,-2.3759999,1.0289882,-1.0289882,0.12046724,0.29263073,95.788429,8.5307722,17.238026,0,0,0,0,110.98451,69.72879,0,0,0,0,6.6511192,0.97846991,0.60651112,0.021530118,0.021530118,0.39348885,0,302.27054,187.36443,6.6511192,6.6511192,121.55723,0,0.44444445,0.80000001,2.3759999,-2.3759999,0.17424242,0.37878788,0.7945559,0.3904523,0.021530118,0.20544407,0.60954773,0.18391395,245.45552,120.61916,6.6511192,63.466122,188.30247,56.814999,5,0,2,0.17424242,0.37878788,1,4.8246999,32.897186,3.1243138,3.9819686,0,3.185575,39.007397,0,35.286369,94.342026,113.10452,8.4799404,0,3.1243138,6.110209,7.1675434,2.7567475,180.96516,0,124.80537,29.26,0.52150291,5.2479277,3.0187941,8.0412607,308.92166,400.95663,0,0,0,17.742489,272.22018,0,17.742489,376.13599,622,26,90,0.16430931,0.07270842,0.7,0,0,1 10,Brc1cc(Cl)c(Nc2c(cc3n(cnc3c2F)C)C(=O)NOCCO)cc1,Selumetinib,0,Zhu LD,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,52.514896,0,0,3,4,4,0,15,0,42,3,7,27,18,85.632217,2.0388622,0,1,17,1,1,15,0,4,3,0,0,1.7204859,-2.4099674,-0.66413152,0.64554101,2.409744,-2.5776126,-0.50146884,0.75738597,2.4422262,-2.184828,-0.42723423,0.8858639,2.655036,25.485106,6,0.20689656,16,44,1,29,6,7,0.24137931,27,0,19.551678,16.434921,9.8009653,11.1459,12.917923,8.9772701,4.0653839,5.4494896,0,0,0.954826,13,0,-0.8520841,-0.40828574,0.068562917,2.5228689,-1.1470715,-0.26349053,0.2226612,2.6345778,-0.5176791,-0.18230306,0.27268347,2.8267965,21.702734,9.6668653,4.9507437,18.591114,8.2290421,4.1947742,5.6661873,7,3,1,0,3.4159999,-5.6367202,10.383209,0,1,16,1,3,6,1,4.3559999,-4.355,2.4484007,-2.4484007,0.11311784,0.16037263,44.986607,105.38999,19.58395,17.639858,10.324173,12.949531,0,49.019615,73.206795,0,0,22.930788,19.606171,7.7675405,0.80809277,0.44999647,0.13120459,0.19190726,0.55000353,0.060702659,309.82681,172.53091,50.304501,73.578201,210.87411,23.273705,0.46153846,0.85714287,4.3559999,-4.355,0.12488522,0.15614237,0.63811529,0.46747032,0.10014439,0.36188471,0.53252971,0.26174033,244.6566,179.23047,38.395863,138.74841,204.17456,100.35255,7,0,3,0.12488522,0.15614237,0.7037037,3.8848,46.010311,41.954155,20.339783,41.852516,27.047791,3.0551045,3.5006065,91.646538,0,138.47353,10.38917,35.080978,59.029961,32.801205,6.6861815,27.812519,87.358269,47.111301,117.99992,88.410004,0.40063059,5.8579812,3.3742516,9.2454014,383.40503,479.34073,25.151855,0,0,16.567839,271.16537,37.740047,55.286613,457.68698,1808,44,140,0.067394033,0.62018901,0.5,2,1,0 11,Brc1cc(c2c(nccc2)c1O)C,Tilbroquinol,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,27.886345,0,0,1,1,2,0,10,0,21,1,3,13,11,35.019386,1.6675898,0,1,10,0,0,8,0,1,1,0,0,2.1321476,-2.2732072,-0.62169087,0.68612874,2.252569,-2.1078224,-0.47790176,0.80227447,2.4548113,-1.9744247,-0.41099477,0.90742874,2.5798705,11.355656,0,0,11,22,0,14,2,0,0,11,0,9.4222851,8.6677895,5.809401,6.7151785,6.1983771,4.7200851,3.032692,4.1354284,0,0,0.93826002,6,0,-0.75299793,-0.39502108,0.098662317,2.2222192,-0.76200801,-0.24203834,0.20808716,2.4236851,-0.47870594,-0.18058673,0.32372221,2.5527248,9.5510206,3.6300001,1.6460905,8.3052206,3.1167054,1.3981895,1.9911481,2,1,1,0,2.927,-3.1757801,5.5620718,0,1,11,1,2,0,0,1.857,-1.857,0.87122369,-0.87122369,0.24958371,0.40946999,34.002823,17.061544,15.158071,0,10.324173,0,0,89.090874,12.254904,0,0,0,5.6825762,7.7675405,0.87575006,0.59994978,0.070293404,0.12424991,0.40005022,0.053956505,167.56821,114.79589,13.450116,23.774288,76.546608,10.324173,0.5,1,1.857,-1.857,0.24232633,0.33387184,0.84073669,0.50197011,0.070293404,0.15926331,0.49802989,0.088969901,160.86867,96.048218,13.450116,30.473841,95.294289,17.023724,3,0,2,0.24232633,0.33387184,1,3.0113201,25.385227,16.78553,0,0,3.185575,3.0551045,0,74.861008,0,84.523537,5.5844798,0,42.170757,3.0551045,8.4290028,4.7171016,70.143913,0,79.280106,33.119999,0.64772749,4.8073549,2.3080299,7.1322675,191.3425,253.75055,5.6825762,0,0,0,162.58565,0,19.249496,238.084,218,21,68,0.11974929,0.017440157,0.2,0,0,1 12,Brc1cc(cc(Br)c1O)C(=O)c1c2c(oc1CC)cccc2,Benzbromarone,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/6,Zhu Fourches LiuR LiuZ_Pfizer Ekins Chen,Positive,1,46.427517,0,0,2,2,2,0,15,0,34,1,3,22,16,53.712429,1.5797774,0,2,17,0,0,12,0,0,3,0,0,1.7396255,-2.3705299,-0.6659292,0.68163663,2.4106538,-2.3044057,-0.43063873,0.87834501,2.4936101,-2.144351,-0.39959002,0.9425422,2.673697,18.572483,3,0.125,16,36,1,24,3,3,0.125,19,0,15.853006,14.862841,9.6712084,11.1459,10.524076,8.3426514,5.5427108,7.3981781,0,0,0.99896008,10,0,-0.83425754,-0.4208003,0.063000306,2.4806693,-0.77653939,-0.26020628,0.22103445,2.6281292,-0.51314729,-0.19564931,0.27486867,2.7891128,16.84375,6.8571429,3.1653478,15.548563,6.3046322,2.9018905,4.4558167,3,1,1,1,5.697,-7.23701,9.2397032,0,1,16,1,3,3,1,2.6300001,-2.6300001,1.5136179,-1.5136179,0.14363143,0.30322376,38.949738,27.800856,25.375559,8.458519,10.324173,0,0,124.01441,55.51239,0,0,0,13.566921,10.271297,0.8912974,0.64709491,0.075851731,0.10870261,0.35290509,0.03285088,280.11148,203.36502,23.838217,34.162392,110.90884,10.324173,0.5,1,2.6300001,-2.6300001,0.21673004,0.21673004,0.86438292,0.62138289,0.075851731,0.13561709,0.37861711,0.059765365,271.65295,195.28439,23.838217,42.620911,118.98946,18.782692,5,1,3,0.21673004,0.21673004,1,5.4567699,25.385227,5.6876111,0,0,35.682186,34.485962,0,113.26828,0,130.47763,9.25313,33.369564,25.385227,6.110209,17.063398,7.4091749,124.72751,5.6876111,125.2342,50.439999,0.46637034,5.5849624,3.0742695,8.649828,314.27386,424.52945,13.566921,0,0,0,246.90616,27.879314,27.133842,424.08798,988,38,118,0.70188624,0.37353188,0.5,0,0,1 13,Brc1ccc(O)cc1,P-bromophenol,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,17.745964,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,1,6,0,0,5,0,0,1,0,0,2.2646422,-2.1493251,-0.64091003,0.70486569,2.1126037,-1.9469454,-0.53807992,0.80591482,2.355752,-1.8244671,-0.49986199,0.9217419,2.4532511,6.7560349,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7205758,3.309401,3.9831276,3.7876937,3.0269544,1.8213673,2.6329932,0,0,1.0398443,5,0,-0.76486611,-0.3791872,0.083635651,1.8549005,-0.76168466,-0.26386139,0.16705903,2.0919991,-0.42916736,-0.21605732,0.35352746,2.1862116,6.125,2.52,1.8,6.1235204,2.5192943,1.7994354,1.9283687,1,1,1,0,2.3959999,-2.1133201,3.6303618,0,1,6,1,1,0,0,1.243,-1.243,0.56257123,-0.56257123,0.38628578,0.63961983,2.2522078,25.520063,0,0,10.324173,0,0,49.019615,43.624847,0,0,0,0,7.7675405,0.8693819,0.72495222,0.056079902,0.13061813,0.27504781,0.074538216,120.41673,100.412,7.7675405,18.091713,38.096443,10.324173,0.40000001,0.66666669,1.243,-1.243,0.36202735,0.42799678,0.8693819,0.72495222,0.056079902,0.13061813,0.27504781,0.074538216,120.41673,100.412,7.7675405,18.091713,38.096443,10.324173,3,0,1,0.36202735,0.42799678,1,2.1547,25.385227,0,0,0,0,3.0551045,0,70.572739,0,51.197521,3.5806799,0,25.385227,3.0551045,5.2434282,0,70.572739,0,45.954094,20.23,0.8112781,4,1.9905418,5.649457,138.50845,166.37971,0,0,0,0,117.56956,0,13.566921,173.009,62,7,36,0.25708416,0.0012212142,0.2,0,0,1 14,Brc1ccc(S(=O)(=O)N\C=N\CCSCc2nc(sc2)\N=C(\N)/N)cc1,Ebrotidine,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,2/2,LiuR Chen,Positive,1,55.929482,0,0,2,4,5,0,11,0,43,3,8,26,14,88.274887,2.0529044,0,1,14,0,0,17,0,6,2,0,3,1.4693468,-2.477561,-0.61767823,0.5579282,2.4257615,-2.6442325,-0.53807992,0.64523888,2.5560024,-2.1363471,-0.28581938,0.85431087,2.7747777,34.210518,8,0.2962963,11,44,2,27,5,9,0.33333334,31,0,18.993353,17.536455,8.0854216,9.2507124,12.36501,11.55673,2.9635956,3.9494898,0,0,0.97257209,18,0,-0.89241076,-0.35651234,0.026322659,2.3368902,-1.3839538,-0.41346312,0.17268471,2.4224384,-0.48507729,-0.18192644,0.23677942,2.6591091,22.29081,11.111111,8.2799997,21.84338,10.878977,8.1021709,9.1397552,8,5,1,0,2.1010001,-5.6256299,11.028312,0,1,13,1,2,8,1,7.0009999,-7.0009999,2.5237751,-2.5237751,0.12112108,0.1842365,69.731255,25.592316,21.785637,80.023849,0,0,4.1846013,69.616432,57.855816,32.016521,19.760618,13.894673,0,18.984816,0.91035336,0.51307452,0.079525366,0.08964663,0.48692551,0.010121264,376.38245,212.12888,32.87949,37.064091,201.31766,4.1846013,0.5,1,7.0009999,-7.0009999,0.20668475,0.12141123,0.46186635,0.52117324,0.20475835,0.53813368,0.47882676,0.3333753,190.95705,215.47728,84.656631,222.4895,197.96927,137.83287,9,0,2,0.20668475,0.12141123,1,2.3169,82.199371,66.856308,23.426271,35.673141,2.7567475,38.176899,0,86.388748,0,127.18563,11.17743,48.171688,50.35659,21.010836,2.7567475,66.29512,103.62231,37.572235,132.87759,135.82001,0.40176207,5.7548876,3.955502,9.0355835,413.44653,490.89627,49.064251,0,0,43.560184,233.1696,63.744324,92.624435,477.43201,2264,32,126,0.038805284,0.35432103,0.3,0,0,1 15,Brc1ccc(cc1)C(=O)c1cccc(CC(O)=O)c1N,Bromfenac,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/6,Zhu Fourches LiuR LiuZ_Pfizer Ekins Chen,Positive,1,40.957516,0,0,1,2,3,0,12,0,32,3,6,20,14,53.622204,1.6756939,0,1,15,0,0,12,0,1,3,0,0,1.9347738,-2.3303933,-0.60932356,0.6525377,2.3666527,-2.4045737,-0.52083725,0.79207075,2.4089563,-2.0406103,-0.43676153,0.86785287,2.6563723,15.664484,4,0.19047619,12,33,2,21,2,4,0.19047619,19,0,14.698306,12.05358,8.248559,9.6983061,9.4860706,6.6750016,4.772491,6.5993195,0,0,0.89910108,11,0,-0.80760872,-0.44612879,0.088284522,2.3977027,-1.3346348,-0.30605701,0.20710537,2.4953854,-0.45891336,-0.22681564,0.27931175,2.7040453,16.371881,7.3198571,4.25,12.738126,5.6141696,3.225579,3.5757,4,3,1,0,3.3080001,-4.29983,8.0143089,1,1,12,1,2,4,0,3.994,-3.9949999,1.6144052,-1.6144052,0.1635243,0.20504236,21.899611,38.559017,17.238026,8.458519,10.324173,14.708499,0,63.483059,68.134659,0,0,0,27.133842,14.418659,0.76584041,0.6089865,0.14612739,0.23415962,0.3910135,0.088032223,217.77289,173.17021,41.552502,66.585175,111.18784,25.032671,0.45454547,0.83333331,3.994,-3.9949999,0.1649975,0.2252816,0.64487368,0.6089865,0.14612739,0.35512632,0.3910135,0.20899893,183.37503,173.17021,41.552502,100.98303,111.18784,59.430531,6,1,2,0.1649975,0.2252816,1,2.88937,32.897186,13.433075,23.862217,25.385227,33.418941,21.92351,0,123.50229,0,48.710842,7.9768701,47.724434,0,28.440331,9.5567245,2.7567475,175.26788,13.433075,45.954094,80.389999,0.48464775,5.3923173,3.1787648,8.3459721,284.35806,371.6701,13.566921,0,0,17.742489,185.67018,23.167019,58.443253,334.16901,830,30,100,0.18149622,0.059445344,0.3,0,0,1 16,Brc1ccc(cc1)C(CCN(C)C)c1ncccc1,Brompheniramine,,,,,-1,0,LiuR_2015,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/3,LiuR LiuZ_OBrien Ekins,Negative,0,46.079067,0,0,2,3,2,0,12,0,38,0,2,19,17,52.710621,1.3871217,0,1,16,0,0,19,0,2,0,0,0,1.925043,-2.6471107,-0.53755766,0.58382428,2.5767224,-2.6777689,-0.40421695,0.76668894,2.639607,-2.3726449,-0.33085242,0.81177324,2.8436785,25.360933,5,0.25,12,39,0,20,6,5,0.25,27,0,13.664926,12.968754,10.110366,11.380469,9.1647034,7.270082,4.5956411,6.1161566,1,1,0.79059523,9,0,-0.86391342,-0.35636666,0.05157835,2.5741472,-0.95313859,-0.26040474,0.15641689,2.6776466,-0.51970422,-0.17216235,0.18213233,2.8484116,15.39,7.6952662,4.7950053,13.413324,6.6525331,4.1190286,4.6964517,2,0,1,0,3.6570001,-3.1472001,8.433219,0,1,12,1,2,5,0,2.734,-2.7349999,1.0618241,-1.0618241,0.07811451,0.29036164,72.61692,34.123089,0,0,0,0,0,119.59917,80.389565,0,0,0,5.6825762,0,0.98181057,0.65833503,0.018189406,0.018189406,0.341665,0,306.72873,205.67131,5.6825762,5.6825762,106.74001,0,0.44444445,0.80000001,2.734,-2.7349999,0.1049744,0.29616088,0.79081333,0.43948567,0.018189406,0.20918666,0.56051433,0.19099726,247.05904,137.30029,5.6825762,65.35228,175.11102,59.669704,5,0,2,0.1049744,0.29616088,1,3.9277,0,19.909843,0,18.439579,5.9423227,68.84948,4.4107962,140.71664,18.868406,45.954094,8.3393002,0,19.909843,3.0551045,10.353119,0,159.58505,18.439579,111.74847,16.129999,0.5023343,5.321928,3.0133755,8.2190228,312.41132,403.8046,5.6825762,0,0,0,291.85959,0,5.6825762,319.246,718,25,92,0.18387589,0.065933235,0.0,0,0,0 17,Brc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1,Bromperidol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,58.607239,0,0,2,3,3,0,12,0,49,1,4,26,22,76.840195,1.5681672,0,1,21,0,1,23,0,1,2,0,0,1.3265237,-2.7921157,-0.64061767,0.69514096,2.7403691,-2.80231,-0.53807992,0.80591482,2.7878935,-2.5297711,-0.49986199,0.85431087,2.9943738,30.57476,6,0.21428572,12,51,1,28,4,6,0.21428572,38,0,18.570704,16.21315,12.568549,13.993353,12.460146,9.7507715,7.2033944,9.0033503,0,0,0.82489818,17,0,-0.85738355,-0.38565668,0.080948919,2.780237,-0.95250767,-0.26386139,0.18520416,2.8474774,-0.52271545,-0.21605732,0.19305076,3.0269406,20.727041,9.4674559,5.75,18.053343,8.1983557,4.9585438,5.6926045,3,1,1,0,4.8039999,-5.17448,10.615342,0,1,18,1,3,8,1,3.7049999,-3.7049999,1.6507685,-1.6507685,0.1275875,0.23253988,99.262115,34.123089,9.0208454,8.458519,10.324173,0,0,115.03423,68.134659,0,0,11.908636,13.566921,7.7675405,0.88462079,0.57312387,0.088037692,0.1153792,0.42687616,0.027341507,334.03345,216.41199,33.243095,43.567268,161.18874,10.324173,0.47058824,0.8888889,3.7049999,-3.7049999,0.11443995,0.21862349,0.78894603,0.46905556,0.056500055,0.21105397,0.53094447,0.15455391,297.90659,177.11572,21.334461,79.69413,200.485,58.359665,9,1,3,0.11443995,0.21862349,1,4.8462,25.385227,8.8119249,9.1210184,55.318733,30.233366,3.0551045,0,141.14548,75.473625,60.914207,10.37943,23.862217,43.469654,12.176123,6.37115,0,216.61909,61.006344,45.954094,40.540001,0.41210872,5.8073549,3.8023999,9.0479355,377.60071,509.54407,13.566921,0,0,0,321.82407,8.458519,27.133842,420.32199,2035,39,134,0.22825092,0.53153157,0.7,1,0,0 18,Brc1ccc(cc1)\C(=C\CN(C)C)\c1cccnc1,Zimeldine,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,44.74548,0,0,2,3,2,0,12,0,36,0,2,19,17,50.630432,1.4064009,0,1,16,0,0,17,0,2,0,0,0,1.9280151,-2.5558219,-0.59536642,0.64232081,2.4267032,-2.6289365,-0.47396144,0.77709508,2.4172988,-2.2606997,-0.40732682,0.8310858,2.7173979,23.174519,4,0.2,12,37,1,20,5,4,0.2,24,0,13.664926,12.761647,9.9032593,11.380469,9.1647034,6.9713407,4.2623076,6.0244045,0,0,0.7972548,9,0,-0.85942435,-0.36379132,0.043989025,2.4413891,-0.95302314,-0.25921825,0.15644686,2.5507729,-0.51132262,-0.18024191,0.18500517,2.7420778,15.39,7.6952662,4.7950053,12.824318,6.3429689,3.9189098,4.2812767,2,0,1,0,3.8699999,-3.3718901,8.3901482,0,1,13,1,2,4,0,2.7850001,-2.786,1.028868,-1.028868,0.081209965,0.29616615,85.26799,38.388474,0,0,0,0,0,87.659172,92.644463,0,0,0,5.6825762,0,0.98164797,0.60064787,0.018352045,0.018352045,0.39935213,0,303.96011,185.98621,5.6825762,5.6825762,123.65646,0,0.44444445,0.80000001,2.7850001,-2.786,0.1464991,0.29073942,0.74936533,0.44341528,0.057929613,0.25063464,0.55658472,0.19270504,232.03549,137.30029,17.937481,77.607185,172.34238,59.669704,5,0,2,0.1464991,0.29073942,0.15789473,3.65469,0,19.909843,0,21.625153,6.37115,68.84948,0,157.931,0,45.954094,8.2950001,0,19.909843,6.2406793,6.37115,0,157.931,18.439579,111.74847,16.129999,0.5023343,5.321928,3.0133755,8.2190228,309.64267,397.90289,5.6825762,0,0,0,291.85959,0,5.6825762,317.22998,718,25,92,0.11837574,0.026876951,0.0,0,0,1 19,Brc1ccccc1,Bromobenzene,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,16.943966,1,1,0,0,0,0,6,0,12,0,0,7,7,15.900134,1.3250113,0,1,6,0,0,5,0,0,0,0,0,2.2149367,-2.1358457,-0.6540603,0.68741018,2.0808952,-1.9355369,-0.48179331,0.88434678,2.3024695,-1.8013905,-0.44643256,0.93858725,2.4353304,6.7560349,0,0,6,12,0,7,1,0,0,6,0,5.112884,5.3507123,3.3867514,4.112884,3.3938468,2.8926642,1.9106836,2.8164966,0,0,0.99463117,4,0,-0.74793333,-0.39286789,0.070500128,1.8057312,-0.54721069,-0.23635679,0.2688227,2.0277011,-0.40277147,-0.19314188,0.31302336,2.1495357,5.1428571,2.34375,1.5,5.141417,2.3429689,1.4994118,1.7208828,0,0,1,0,2.704,-2.47527,3.4754064,0,1,6,1,1,0,0,0.861,-0.861,0.32893109,-0.32893109,0.19108884,0.18755724,2.2522078,21.326929,0,0,0,0,0,24.509808,80.389565,0,0,0,0,0,1,0.81647408,0,0,0.18352593,0,128.4785,104.89937,0,0,23.579138,0,0.25,0.33333334,0.861,-0.861,0.17421603,0.17421603,1,0.81647408,0,0,0.18352593,0,128.4785,104.89937,0,0,23.579138,0,3,0,1,0.17421603,0.17421603,1,2.4491,0,0,0,0,0,3.0551045,0,88.215919,0,45.954094,3.4142001,0,0,3.0551045,0,0,88.215919,0,45.954094,0,0.86312056,3.8073549,1.7608353,5.2548308,128.4785,157.85751,0,0,0,0,124.91953,0,0,157.00999,42,5,30,0.17489143,0.0027805772,0.2,0,0,1 20,Brc1ccccc1O,O-Bromophenol,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,17.745964,1,1,0,0,1,0,6,0,13,1,2,8,7,20.986301,1.6143309,0,1,6,0,0,5,0,0,1,0,0,2.3570278,-2.1482868,-0.65630335,0.69137722,2.1144321,-1.9458007,-0.45436972,0.88187176,2.3671141,-1.8224678,-0.41974026,0.98616427,2.4564309,6.7560349,0,0,6,13,0,8,1,0,0,7,0,5.9831276,5.7205758,3.309401,3.9831276,3.8045304,3.0329375,1.8273503,2.6498299,0,0,1.0398443,4,0,-0.75814009,-0.3926543,0.068755023,1.8557726,-0.76168346,-0.22352757,0.18431768,2.0969288,-0.42811331,-0.18311906,0.33864936,2.188381,6.125,2.52,1.4876033,6.1235204,2.5192943,1.4871367,1.9283687,1,1,1,0,2.3940001,-2.1133201,3.6341,0,1,6,1,1,0,0,1.243,-1.243,0.60230941,-0.60230941,0.3608745,0.59559214,2.2522078,25.520063,0,0,10.324173,0,0,68.134659,24.509808,0,0,0,0,7.7675405,0.8693819,0.72495222,0.056079902,0.13061813,0.27504781,0.074538216,120.41673,100.412,7.7675405,18.091713,38.096443,10.324173,0.25,0.33333334,1.243,-1.243,0.36202735,0.42799678,0.8693819,0.72495222,0.056079902,0.13061813,0.27504781,0.074538216,120.41673,100.412,7.7675405,18.091713,38.096443,10.324173,3,0,1,0.36202735,0.42799678,1,2.1547,25.385227,0,0,0,0,3.0551045,0,70.572739,0,51.197521,3.5806799,0,25.385227,3.0551045,5.2434282,0,70.572739,0,45.954094,20.23,0.8112781,4,1.8352377,5.6729054,138.50845,166.37971,0,0,0,0,117.56956,0,13.566921,173.009,60,8,36,0.23226433,0.0021627492,0.2,0,0,1 21,C1CC(=CCC1C(C)=C)C,D-Limonene,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,28.268688,0,0,1,1,0,0,0,0,26,0,0,10,10,24.992151,0.9612366,0,0,10,0,0,16,0,0,0,0,0,2.2807817,-2.696497,-0.0091275238,0.046064518,2.6389494,-2.5538938,0.123,0.13631085,2.7838542,-2.4267833,0.1057,0.20767193,2.9123664,17.491312,1,0.1,0,26,2,10,4,1,0.1,24,0,7.5604777,6.9831276,6.9831276,7.5604777,4.6983771,4.009202,4.009202,4.6983771,1,1,0.58599919,6,0,-0.78806567,-0.22731471,-0.11393548,2.4512727,-0.66973978,-0.086928293,-0.037,2.5982575,-0.51883453,-0.054299999,-0.0094848843,2.7036085,8.1000004,3.4082839,2.2857144,6.8171058,2.807452,1.8497888,1.9138697,0,0,1,0,3.6040001,-3.0050199,4.4996467,0,1,7,1,1,2,0,1.14,-1.14,0.54297405,-0.54297405,0.10529424,0.18313439,55.45002,12.796158,0,0,0,0,0,63.599297,38.973251,0,0,0,0,0,1,0.60047603,0,0,0.39952397,0,170.81873,102.57255,0,0,68.246178,0,0.5,1,1.14,-1.14,0.13157895,0.2631579,0.77184439,0.22815561,0.22815561,0.22815561,0.77184439,0,131.84547,38.973251,38.973251,38.973251,131.84547,0,3,0,1,0.13157895,0.2631579,0,3.3089001,0,0,0,0,4.4107962,6.37115,0,17.643185,56.605217,98.752823,4.5911999,0,0,4.4107962,6.37115,0,74.248398,0,98.752823,0,0.72192812,4.321928,2.3442218,6.3056221,170.81873,232.48837,0,0,0,0,158.08495,0,0,136.23799,120,11,46,0.40079671,0.0057039456,0.0,0,0,1 22,ClC(C(NC(=O)C1N(CC(C1)CCC)C)C1OC(SC)C(O)C(O)C1O)C,Clindamycin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,5/6,LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,64.974167,0,0,3,5,6,0,0,0,60,4,10,27,19,99.280136,1.654669,0,0,18,1,0,33,0,2,5,0,1,2.081929,-2.7535944,-0.45238954,0.52154732,2.8146398,-2.949152,-0.45259997,0.44197202,2.7928891,-2.530822,-0.31489429,0.59449846,3.0483894,44.289829,7,0.25,0,61,1,28,5,8,0.2857143,60,0,20.3006,17.988569,12.52458,12.60193,12.704815,11.303071,5.7061253,5.7507834,9,9,0.79323983,13,0,-0.84969836,-0.37518126,0.060869541,2.9754312,-1.1643575,-0.37224111,0.034596514,2.9211447,-0.53404886,-0.20807514,0.14934109,3.2009053,23.280613,10.15625,5.3314347,24.593622,10.752112,5.6531982,9.7938299,7,4,1,0,1.046,-3.0945499,10.725042,1,1,11,1,2,10,0,5.46,-5.46,2.9737573,-2.9737573,0.080210395,0.12996922,107.03082,37.11578,26.500706,8.6190128,43.92205,0,0,80.112732,27.44899,49.342564,0,0,13.566921,25.943268,0.80116379,0.46809617,0.094160922,0.19883621,0.53190386,0.10467529,336.17059,196.41447,39.510189,83.432236,223.18837,43.92205,0.46153846,0.85714287,5.46,-5.46,0.10421246,0.14835165,0.44636372,0.21175441,0.21175441,0.55363625,0.78824556,0.34188184,187.29549,88.852753,88.852753,232.30736,330.75009,143.45459,7,1,2,0.10421246,0.14835165,1,0.38949999,94.166428,8.3830976,78.260277,18.439579,4.4107962,64.588364,0,0,56.605217,138.02022,10.68761,34.862103,79.279991,22.421547,43.39817,0,56.605217,23.698362,202.60858,102.26,0.39086518,5.8073549,3.4351699,9.2360439,419.60284,535.76483,16.070677,0,0,5.6825762,305.56448,12.949531,62.454014,424.98999,1843,45,136,0.084896907,0.35916197,0.3,1,0,1 23,ClC(Cl)(Cl)C(P(OC)(OC)=O)O,Trichlorfon,,,0,Fourches,,,,,,,,,,,,,,,,,,,,0/1,Fourches,Negative,0,25.752344,0,0,1,1,4,0,0,0,20,1,5,12,6,41.683674,2.0841837,0,0,4,3,0,8,0,0,4,1,0,4.5273967,-2.4769366,-0.23090874,0.037637472,2.6658676,-2.5389094,-0.29405445,0.62270898,2.7104309,-2.2331576,0.064532988,0.58530003,2.8914809,22.275656,3,0.27272728,0,19,0,11,6,4,0.36363637,19,0,9.9915638,9.49263,3.0773504,3.0773504,5.276021,5.4819751,0.28867513,0.28867513,1,1,1.1425276,5,0,-0.76373583,-0.35844168,-0.12236252,2.1689961,-1.2935424,-0.29246062,0.25023156,2.2567303,-0.48716274,-0.13735868,0.34580424,2.4182,12,3.8062284,2.7777777,19.167614,6.3392806,4.7786164,10.12574,4,1,1,0,0.46507999,-1.69733,4.9680991,1,1,0,1,0,3,0,3.352,-3.352,1.4404117,-1.4404117,0.22311313,0.23903809,75.587631,0,4.2653861,0,16.749615,0,13.666999,0,88.745842,0,0,15.729136,0,17.099483,0.7272079,0.52438027,0.14159784,0.2727921,0.47561976,0.13119425,168.59886,121.57446,32.828621,63.245232,110.26963,30.416613,0.40000001,0.66666669,3.352,-3.352,0.37052506,0.20883055,0.12878354,0.52438027,0.52438027,0.87121648,0.47561976,0.34683621,29.857702,121.57446,121.57446,201.98639,110.26963,80.411926,3,1,0,0.37052506,0.20883055,1,1.0907,47.818993,0,17.482744,0,0,70.767738,0,0,0,132.24541,4.7234802,36.277027,25.385227,0,3.6394844,0,0,0,203.01314,55.759998,0.61674827,4.4594316,2.2351213,6.9030256,231.84409,225.32234,25.061081,0,0,0,170.04173,13.666999,38.628002,257.43698,185,18,56,0.52068794,0.0069688181,0.0,0,0,0 24,ClC(Cl)(Cl)Cl,Carbon Tetrachloride (2),,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,10.48,1,1,0,0,0,0,0,0,5,0,0,5,4,3.6096404,0.72192812,0,0,1,4,0,0,0,0,0,0,0,3.0237157,-1.9070747,-0.066556633,-0.066556633,2.1067445,-1.807209,0.68949997,0.68949997,2.291609,-1.5768826,0.58530003,0.58530003,2.4352825,1.6799999,0,0,0,4,0,4,2,0,0,4,0,4.5,5.0355735,0.5,0.5,2,2.2677867,0,0,0,0,1.5058689,2,0,-0.55209649,-0.22655663,-0.22655663,1.2317663,-0.64141238,0.52950001,0.52950001,1.6058123,-0.30394885,0.4253,0.4253,1.6423489,5,1,0,14.463108,3.7636881,0,10.886926,0,0,1,0,2.42116,-2.81954,2.3550787,1,1,0,1,0,0,0,0.324,-0.324,0.26622653,-0.26622653,1,0.25,0,0,0,0,0,0,0,0,118.32779,0,0,0,0,0,1,1,0,0,0,0,118.32779,118.32779,0,0,0,0,0.5,1,0.324,-0.324,1,0.25,1,1,0,0,0,0,118.32779,118.32779,0,0,0,0,1,1,0,1,0.25,1,2.5529001,0,0,0,0,0,0,0,0,0,156.59457,2.6143,0,0,0,0,0,0,0,156.59457,0,0.90438145,3,0.9709506,4.25,118.32779,102.14899,0,0,0,0,118.32779,0,0,153.823,16,0,20,0.36507365,0.00070195267,0.0,0,0,1 25,ClC(Cl)(P(O)(O)=O)P(O)(O)=O,Clodronic acid,1,Zhu LD,0,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,20.859173,0,0,2,3,6,0,0,0,15,6,12,11,2,31.093584,2.0729055,0,0,1,2,0,4,0,0,6,2,0,4.7484088,-2.3665318,-0.75911105,0.66969788,2.71753,-2.421159,-1.242606,0.70018613,2.8037992,-2.1218872,-0.56034529,0.81502521,2.9366806,22.088827,2,0.2,0,14,0,10,6,2,0.2,14,0,9.5,8.0564194,0.5,0.5,4.5,5.9709792,0,0,0,0,1.3889049,4,0,-0.72536707,-0.44607165,0.15481459,2.0768056,-1.3054259,-0.74406219,0.0067596338,2.1992548,-0.40630266,-0.24475044,0.39985543,2.3289757,11,2.5,1.9753087,18.719999,4.4814811,3.7037034,7.6266661,6,4,1,0,-1.11464,0.05006,4.009572,1,1,0,1,0,2,0,5.0640001,-5.0640001,1.7528739,-1.7528739,0.22496629,0.19036843,59.163895,0,41.296692,0,0,0,27.333998,0,0,0,0,31.458273,0,39.719025,0.50489843,0.35772541,0.35772541,0.4951016,0.64227462,0.13737617,100.46059,71.177299,71.177299,98.511292,127.79458,27.333998,0.5,1,5.0640001,-5.0640001,0.24526067,0.15225118,0,0.6550734,0.6550734,1,0.34492657,0.34492657,0,130.34119,130.34119,198.97188,68.630684,68.630684,2,1,0,0.24526067,0.15225118,1,-1.7097,130.0954,0,0,0,0,0,0,0,0,107.89623,3.71522,44.867531,85.227875,0,0,0,0,0,107.89623,115.06,0.64681429,4.321928,1.9292524,6.664022,198.97188,176.31949,0,0,0,0,59.163895,27.333998,94.374817,244.89099,136,18,56,0.2697511,0.00078445626,0.0,0,0,0 26,ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CO,Chloramphenicol,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,moderate hepatotoxic,1,LiuZ_OBrien,,,,,,,,,2/3,Fourches LiuZ_SIDER LiuZ_OBrien,Positive,1,37.931515,0,0,1,2,3,0,6,0,32,3,6,20,12,63.317062,1.9786582,0,0,11,2,0,12,0,2,5,0,0,2.4953544,-2.585629,-0.61243582,0.67734885,2.6027472,-2.7590382,-0.56515354,0.65320104,2.5394073,-2.3419557,-0.4666138,0.81235904,2.8372016,16.832483,6,0.30000001,6,32,2,20,6,7,0.34999999,24,0,15.284093,11.582731,6.2485585,6.9996357,9.3622799,6.3555875,3.1402991,4.0412416,2,2,0.94665694,11,0,-0.82000434,-0.42101663,0.095765188,2.4674547,-1.1632546,-0.37380502,0.15399949,2.4838166,-0.5170452,-0.23412631,0.24593082,2.7081568,18.049999,8.4444447,5.3789062,16.215166,7.540915,4.7824607,6.1138592,7,3,1,0,1.09636,-3.32745,7.2775168,1,1,6,1,1,6,0,5.0240002,-5.0240002,2.2154553,-2.2154553,0.12238728,0.17733961,24.509808,60.513763,4.9049287,11.896376,20.648346,19.649082,0,26.718348,59.163895,0,0,0,47.497971,15.671971,0.64465511,0.51189989,0.21694875,0.35534489,0.48810011,0.13839614,187.70712,149.05219,63.169941,103.46737,142.1223,40.297428,0.45454547,0.83333331,5.0240002,-5.0240002,0.18053344,0.14530255,0.3307851,0.59607553,0.42013928,0.6692149,0.40392447,0.24907564,96.316177,173.562,122.33383,194.85831,117.6125,72.524467,6,1,1,0.18053344,0.14530255,1,1.0045,68.781204,12.344399,32.885044,71.861267,3.185575,0,0,70.572739,6.4686494,81.054039,7.2677698,30.947832,50.770454,68.945755,18.677052,2.7567475,70.572739,26.185041,78.297287,115.38,0.4689956,5.321928,3.2708652,8.3367033,291.17447,341.34012,13.566921,0,0,5.6825762,172.55054,53.711533,46.383339,323.13199,880,29,94,0.36997434,0.033073485,0.0,0,0,1 27,ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)COC(=O)CCCCCCCCCCCCCCC,Chloramphenicol Palmitate,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,86.897308,0,0,2,3,3,0,6,0,79,2,5,37,27,123.62961,1.5649318,0,0,27,2,0,42,0,2,6,0,0,2.2304568,-2.7419045,-0.57421052,0.61238098,2.6744308,-2.7584894,-0.53807992,0.6732136,2.8454947,-2.4882944,-0.40442914,0.73501348,2.928272,52.502693,21,0.56756759,6,79,3,37,16,23,0.62162161,70,0,27.468044,23.351509,17.648054,18.47648,17.756126,14.296944,10.700959,11.656596,2,2,0.76346421,25,0,-0.81938016,-0.40787953,0.087913372,2.7982051,-1.1632835,-0.27278623,0.14235227,2.8967268,-0.53496927,-0.21605732,0.21715802,3.0190845,35.027027,21.777779,16.6464,32.272869,20.018276,15.27561,17.460735,8,2,0,2,7.9063601,-10.84515,14.958351,1,1,6,0,1,21,3,5.3439999,-5.3439999,3.1492155,-3.1492155,0.08609876,0.12227137,165.43808,60.513763,4.9049287,11.896376,10.324173,34.357582,0,35.419662,182.32733,0,0,0,61.064888,10.408187,0.79857135,0.50154787,0.12394427,0.20142865,0.49845213,0.077484384,460.50015,289.22006,71.473076,116.15483,287.43491,44.681755,0.47999999,0.92307693,5.3439999,-5.3439999,0.16972305,0.13660179,0.64008677,0.31537944,0.2265427,0.35991326,0.68462056,0.13337056,369.10922,181.86513,130.63698,207.54576,394.78986,76.908798,13,1,1,0.16972305,0.13660179,1,7.0366998,43.395977,20.089865,67.747147,71.861267,3.185575,0,0,70.572739,270.62631,114.38005,14.68629,65.809937,25.385227,68.945755,18.677052,2.7567475,334.73041,33.930508,111.62331,121.45,0.30337483,6.2094536,4.3919935,10.074647,576.65497,735.52496,27.133842,0,0,5.6825762,423.27792,70.92379,46.383339,561.547,6122,47,164,0.31463903,0.2894457,0.9,4,4,1 28,ClC(Cl)C(F)(F)OC,Methoxyflurane,1,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,14.223172,1,1,0,0,1,0,0,0,12,0,1,8,6,26.264662,2.1887219,0,0,3,2,2,4,0,0,1,0,0,3.7083242,-2.3147802,-0.18529823,0.052551027,2.5087616,-2.4373825,0.11394932,0.50996667,2.3999705,-2.1515632,0.1057,0.37160176,2.6450741,9.5348282,2,0.2857143,0,11,0,7,5,2,0.2857143,11,0,6.7844572,5.5093145,2.0773504,2.0773504,3.5040359,2.5883193,0.28867513,0.28867513,0,0,1.2126164,4,0,-0.74411184,-0.35157424,-0.10744897,1.8193489,-0.8516565,-0.07370206,0.34996668,1.8561956,-0.50329822,-0.070608646,0.20835821,2.0008759,8,2.52,2.2222223,10.9026,3.5977674,3.301934,4.9031272,1,0,1,0,1.98428,-1.90377,2.7994092,1,1,0,1,0,2,0,1.8200001,-1.8200001,0.85650176,-0.85650176,0.45146075,0.37493417,24.997658,17.061544,0,3.2773626,0,0,8.4831762,0,59.163895,0,23.817272,0,0,2.503756,0.92113018,0.61365443,0.01797324,0.078869812,0.38634557,0.060896568,128.31773,85.484924,2.503756,10.986932,53.81974,8.4831762,0.5,1,1.8200001,-1.8200001,0.52747256,0.30769232,0.12247647,0.61365443,0.61365443,0.87752354,0.38634557,0.26386911,17.061544,85.484924,85.484924,122.24312,53.81974,36.758198,2,1,0,0.52747256,0.30769232,1,2.0293,0,3.8819261,16.040747,0,0,35.383869,0,0,0,108.21751,2.7449999,10.999887,29.920227,3.8819261,5.0408592,0,0,0,113.68115,9.2299995,0.75787848,3.8073549,1.8287803,5.6833258,139.30466,136.04137,2.503756,0,0,0,127.12277,6.8309531,2.503756,164.96599,62,9,34,0.52448612,0.0044134161,0.0,0,0,1 29,ClC(Cl)Cl,Chloroform,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,8.9667931,1,1,0,0,0,0,0,0,5,0,0,4,3,6.854753,1.3709506,0,0,1,3,0,1,0,0,0,0,0,2.3237901,-1.9368912,-0.087033011,-0.0031063599,2.0721002,-1.8752456,0.40175757,0.68949997,2.2247593,-1.6440728,0.34583873,0.58530003,2.3820646,2.3532071,0,0,0,4,0,3,2,0,0,4,0,3.5773504,3.9790306,0.57735026,0.57735026,1.7320508,1.963961,0,0,0,0,1.385007,2,0,-0.59503132,-0.24703301,-0.16154699,1.2079014,-0.68716395,0.23521386,0.52950001,1.5264932,-0.37391308,0.1944696,0.4253,1.5789586,4,1.3333334,0,11.37723,5.5037432,0,15.654337,0,0,1,0,1.73808,-1.32287,2.0173111,1,1,0,1,0,0,0,0.34200001,-0.34200001,0.26109904,-0.26109904,0.69141096,0.33333334,0,4.2653861,0,5.5885696,0,0,0,0,88.745842,0,0,0,0,0,1,0.90006107,0,0,0.099938899,0,98.599792,88.745842,0,0,9.8539553,0,0.5,1,0.34200001,-0.34200001,0.6520468,0.33333334,0.94332069,0.90006107,0,0.05667932,0.099938899,0.05667932,93.01123,88.745842,0,5.5885696,9.8539553,5.5885696,1,1,0,0.6520468,0.33333334,1,1.9864,0,0,5.3558908,0,0,0,0,0,0,117.44593,2.1347001,0,0,0,5.3558908,0,0,0,117.44593,0,0.95443398,2.5849626,1,3.5032582,98.599792,86.193062,0,0,0,0,88.745842,9.1421604,0,119.378,9,0,12,0.46181759,0.0009947496,0.0,0,0,1 30,ClC(F)C(F)(F)OC(F)F,Enflurane,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,NA ,,Rodgers,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA),Positive,1,12.380586,1,1,0,0,1,0,0,0,12,0,1,10,9,24.655022,2.0545852,0,0,3,1,5,2,0,0,1,0,0,3.8655589,-2.2596104,-0.19044328,0.031289548,2.5529995,-2.4344285,0.19592203,0.46929717,2.3895116,-2.1656883,0.10780989,0.21445942,2.6207893,10.537414,3,0.33333334,0,11,0,9,5,3,0.33333334,11,0,8.3618069,5.0866647,1.6547005,1.6547005,4.3598781,2.4157734,0.28867513,0.28867513,1,1,1.4245071,5,0,-0.62494206,-0.35696682,-0.12182252,1.861782,-0.85274458,0.00075019948,0.30142823,1.8544455,-0.50687307,-0.069301099,0.045856263,1.9692041,10,3.4082839,3.7024794,10.530339,3.611275,3.9427822,3.8027949,1,0,1,0,2.3497601,-1.54605,2.3264358,1,1,0,1,0,3,0,2.55,-2.55,1.2478975,-1.2478975,0.32525727,0.20456487,0,4.2653861,4.2653861,0,0,7.7784615,27.012716,0,29.581947,0,47.634544,11.908636,2.503756,0,0.6353963,0.67897975,0.10679735,0.36460367,0.32102025,0.25780633,85.747261,91.628883,14.412392,49.203571,43.321949,34.79118,0.40000001,0.66666669,2.55,-2.55,0.3764706,0.21960784,0.06321393,0.67897975,0.67897975,0.93678606,0.32102025,0.25780633,8.5307722,91.628883,91.628883,126.42006,43.321949,34.79118,3,1,0,0.3764706,0.21960784,1,2.3527999,0,3.8819261,40.000694,0,0,0,0,0,0,113.94921,2.2785001,10.999887,74.800568,3.8819261,29.000807,0,0,0,39.148643,9.2299995,0.68007702,4.1699252,2.2321022,6.3340378,134.95084,129.51216,2.503756,0,0,0,131.02348,0,2.503756,184.491,120,11,44,0.33811501,0.0034438968,0.0,0,0,1 31,ClC(OC(F)F)C(F)(F)F,Isoflurane,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,I ,0,Rodgers,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,12.380586,1,1,0,0,1,0,0,0,12,0,1,10,8,24.655022,2.0545852,0,0,3,1,5,2,0,0,1,0,0,3.7348237,-2.2743604,-0.18489316,0.023780236,2.5437744,-2.4353325,0.17246877,0.43107772,2.3899159,-2.1606805,0.10769398,0.20941798,2.6259003,10.537414,2,0.22222222,0,11,0,9,5,3,0.33333334,11,0,8.3618069,5.0866647,1.6547005,1.6547005,4.3372226,2.4181159,0.28867513,0.28867513,1,1,1.4245071,5,0,-0.67456293,-0.34669912,-0.1307947,1.8553674,-0.85375816,-0.01543886,0.26019999,1.8553002,-0.50387818,-0.066613071,0.033651374,1.9755292,10,3.4082839,4.48,10.530339,3.611275,4.7707667,3.8027949,1,0,1,0,2.3366799,-1.54605,2.3207862,1,1,0,1,0,2,0,2.55,-2.55,1.2316885,-1.2316885,0.34890133,0.23852189,0,4.2653861,4.2653861,0,7.2161355,0,27.575043,0,29.581947,0,59.543179,0,2.503756,0,0.72364056,0.67897975,0.018553099,0.27635944,0.32102025,0.25780633,97.655899,91.628883,2.503756,37.294933,43.321949,34.79118,0.40000001,0.66666669,2.55,-2.55,0.40000001,0.21960784,0.06321393,0.67897975,0.67897975,0.93678606,0.32102025,0.25780633,8.5307722,91.628883,91.628883,126.42006,43.321949,34.79118,3,1,0,0.40000001,0.21960784,1,2.3527999,0,7.7595162,36.123104,0,0,0,0,0,0,113.94921,2.2785001,10.999887,74.800568,7.7595162,25.123217,0,0,0,39.148643,9.2299995,0.68007702,4.1699252,2.2692847,6.3229475,134.95084,129.51216,2.503756,0,0,0,120.25376,10.769726,2.503756,184.491,123,10,44,0.55267042,0.0065163579,0.0,0,0,1 32,ClC1(Cl)CC1c1ccc(OC(C(O)=O)(C)C)cc1,Ciprofibrate,,,1,Fourches,,,,,,,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,5/5,Zhu Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,38.981102,0,0,1,2,3,0,6,0,32,2,5,18,13,51.836426,1.6198883,0,0,13,2,0,14,0,0,3,0,0,1.7804173,-2.5067215,-0.60848403,0.63616854,2.7906501,-2.6023881,-0.50098968,0.76646435,2.8597376,-2.291074,-0.379132,0.79384178,3.0400443,19.018898,4,0.21052632,6,33,1,19,4,4,0.21052632,26,0,13.552042,11.625355,8.0938578,8.8449354,8.221981,6.3803916,4.4105191,5.3054786,1,1,0.85485864,10,0,-0.76346993,-0.40633947,0.054202873,2.4340522,-0.94324321,-0.2730805,0.16787478,2.543869,-0.51275051,-0.20140879,0.25249845,2.6974649,14.409972,4.8355556,2.9629629,13.994146,4.6875486,2.8684447,3.644347,3,1,1,0,4.1483598,-3.93224,7.0851436,1,1,9,1,2,4,0,2.937,-2.937,1.3981493,-1.3981493,0.20869441,0.23538353,38.388474,25.520063,0,0,10.324173,14.708499,0,72.915016,24.509808,59.163895,0,0,13.566921,10.271297,0.8185721,0.66981542,0.088496797,0.18142787,0.33018458,0.092931077,220.49725,180.42694,23.838217,48.870888,88.941208,25.032671,0.5,1,2.937,-2.937,0.22437862,0.22131427,0.59893256,0.53061795,0.30813631,0.40106741,0.46938202,0.092931077,161.33336,142.93158,83.002113,108.03478,126.43656,25.032671,5,1,2,0.22437862,0.22131427,1,3.5897999,10.999887,7.7454643,23.862217,25.385227,3.185575,0,4.4107962,70.572739,18.868406,150.19275,7.0579801,23.862217,10.999887,25.385227,12.839799,0,89.441139,7.7454643,144.94931,46.529999,0.52150291,5.2479277,3.1618562,8.0053501,269.36813,338.25241,2.503756,0,0,0,209.89886,14.708499,29.637598,289.15799,660,24,98,0.067141704,0.020121707,0.0,0,0,1 33,ClC1=NOC(C1)C(N)C(O)=O,Acivicin,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,20.253551,0,0,1,1,4,0,0,0,18,3,7,11,4,37.042637,2.0579243,0,0,5,1,0,7,0,2,3,0,0,2.3807318,-2.4964788,-0.59575868,0.56815708,2.641855,-2.7808671,-0.49815133,0.7016536,2.5068388,-2.2904465,-0.32850811,0.79224336,2.8520856,10.286449,2,0.18181819,0,18,2,11,4,2,0.18181819,16,0,8.4307213,6.2839746,2.8618073,3.0165079,5.1090608,3.3537045,1.3838102,1.4831632,2,2,0.9841153,6,0,-0.80420697,-0.4321169,0.10380671,2.1942804,-1.3635638,-0.39085865,0.1923877,2.1039872,-0.51459622,-0.21044865,0.28381145,2.4173913,9.090909,3.5999999,2.2145329,8.7150679,3.435395,2.1046875,2.721791,5,3,1,0,-2.4477301,-0.68864,3.7862802,0,1,5,1,1,2,0,3.1489999,-3.1489999,1.3436784,-1.3436784,0.20778641,0.24561672,17.232086,8.5307722,34.299675,0,10.324173,14.708499,0,0,29.581947,10.885262,0,5.9023595,13.566921,14.418659,0.63047677,0.46632165,0.21252973,0.36952326,0.53367835,0.15699352,100.52974,74.355148,33.887939,58.920612,85.0952,25.032671,0.5,1,3.1489999,-3.1489999,0.20927279,0.31438553,0.1615729,0.46632165,0.46632165,0.83842707,0.53367835,0.37210545,25.762857,74.355148,74.355148,133.6875,85.0952,59.332344,3,1,1,0.20927279,0.31438553,1,-0.26050001,32.897186,10.817244,45.531597,25.385227,0,19.399862,0,0,18.868406,39.148643,3.8389201,35.080978,19.399862,25.385227,10.450618,32.897186,18.868406,10.817244,39.148643,84.910004,0.68403846,4.4594316,2.4047096,6.6004081,159.45035,181.4574,10.885262,0,0,0,60.548512,29.621616,55.761593,178.575,155,12,52,0.024407603,0.0044074599,0.0,0,0,0 34,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,Lindane,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,1,Ekins,,,,,,,1/4,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,27.640759,0,0,1,1,0,0,0,0,18,0,0,12,12,28.529325,1.5849625,0,0,6,6,0,6,0,0,0,0,0,2.760252,-2.6859431,-0.27849883,0.22424017,2.7802918,-2.8282182,0.031460579,0.67875636,2.6859603,-2.4481289,0.040936008,0.63853508,3.0254157,9.0792418,0,0,0,18,0,12,2,0,0,18,0,9.4641018,10.267462,3.4641016,3.4641016,5.4641018,5.9279222,2,2,0,0,1.2002443,5,0,-0.70564032,-0.28172526,-0.074098647,2.3467641,-0.9138031,-0.068441726,0.42139411,2.3960767,-0.48533362,-0.015444394,0.3786678,2.6258676,10.083333,3.3950617,1.5625,19.305109,6.8756051,3.3043759,11.061192,0,0,1,0,3.9879999,-4.3310599,5.4818521,1,1,6,1,1,2,0,1.74,-1.74,0.71196288,-0.71196288,0.09711609,0.16666667,25.592316,5.7969346,0,0,0,0,0,0,0,177.49168,0,0,0,0,1,0.84972656,0,0,0.15027341,0,208.88094,177.49168,0,0,31.389252,0,0.2,0.25,1.74,-1.74,0.16666667,0.16666667,0.12252107,0.84972656,0.84972656,0.8774789,0.15027341,0.02775234,25.592316,177.49168,177.49168,183.28862,31.389252,5.7969346,4,1,1,0.16666667,0.16666667,0,3.6443999,0,0,28.354965,0,0,0,0,0,0,234.89186,5.7845998,0,0,0,28.354965,0,0,0,234.89186,0,0.65002245,4.5849624,2.1339197,6.9102907,208.88094,242.31067,0,0,0,0,204.61015,0,0,290.832,174,21,60,0.35732892,0.0010481398,0.0,0,0,0 35,ClC1C2C(C3(C(C1)=CC(=O)C=C3)C)C(O)CC1(C2CC(C)C1(OC(=O)CC)C(=O)COC(=O)CC)C,Alclometasone dipropionate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,81.745338,0,0,3,5,5,0,0,0,73,1,6,36,25,104.85,1.4363014,0,0,28,1,0,37,0,0,7,0,0,1.7384133,-2.9136174,-0.48500639,0.38604927,2.9925997,-2.9130251,-0.42032078,0.44183081,2.9999218,-2.6713576,-0.28295818,0.56099486,3.2289801,48.532658,6,0.15384616,0,76,6,39,4,8,0.20512821,70,0,26.629028,22.469389,18.438793,19.214813,16.850262,13.460114,10.829717,11.716111,9,9,0.76507813,15,0,-0.79927868,-0.38235953,0.0018902058,3.4554238,-0.93263936,-0.31542718,0.013731926,3.4814472,-0.53774667,-0.21264458,0.14204748,3.6803381,28.994083,10.525495,4.5070887,25.991615,9.4049568,4.0181212,6.790278,7,1,1,1,4.4970002,-5.1349602,13.565794,1,1,20,1,4,6,1,4.9450002,-4.9460001,2.7912159,-2.7912159,0.094161697,0.14024167,146.33037,30.497244,14.951293,16.917038,10.324173,29.416998,0,50.613747,108.20183,29.581947,0,0,56.771439,10.271297,0.78807563,0.50694925,0.13305368,0.21192439,0.49305072,0.078870721,397.09348,255.44026,67.042732,106.78391,248.4371,39.741173,0.46666667,0.875,4.9450002,-4.9460001,0.13326593,0.13748483,0.62576467,0.26910901,0.22046658,0.37423533,0.73089099,0.15376873,315.30865,135.59793,111.08813,188.56871,368.27945,77.480591,8,1,4,0.13326593,0.13748483,0.52777779,3.9426999,25.385227,26.86615,128.64311,20.926258,17.643185,3.185575,0,52.929554,94.342026,205.77872,13.29478,117.44864,25.385227,17.643185,14.380052,0,147.27158,47.792408,205.77872,106.97,0.3281796,6.2854023,3.5035176,10.089844,503.87738,681.04156,54.267685,0,0,0,349.1716,51.341549,67.834602,521.04999,3486,78,202,0.13374279,0.54240042,1.0,4,4,0 36,ClC=1C2=CC(=O)C3C(C3)[C@@]2(C2C(C=1)C1CC[C@](O)(C(=O)C)[C@]1(CC2)C)C,Cyproterone,,,,,,,,LiuZ_PLOS_SIDER,6,1,,,,,,,,,,,,,,2/2,Zhu LiuZ_SIDER,Positive,1,61.30941,0,0,2,2,3,0,0,0,53,1,4,26,21,72.335442,1.3648196,0,0,22,1,0,27,0,0,3,0,0,1.5128462,-2.8928156,-0.46837553,0.44761792,2.980088,-2.8397021,-0.38426945,0.54553014,3.0325973,-2.6417878,-0.30859563,0.62559468,3.2293484,31.852589,1,0.033333335,0,57,4,30,5,1,0.033333335,53,0,18.645901,16.47459,14.076985,14.6459,12.142536,10.392961,9.1941595,9.9104853,8,5,0.75450909,11,0,-0.78971195,-0.38841513,0.0072753271,3.2969744,-0.92329168,-0.32057127,0.047221832,3.3644466,-0.53711468,-0.20607236,0.14673322,3.5308418,18.055555,5.3254437,1.9230658,16.672001,4.9010468,1.7656125,3.1427023,3,1,1,0,3.0840001,-4.58182,10.025702,0,1,22,1,5,1,1,3.017,-3.017,1.5393931,-1.5393931,0.136912,0.24718827,106.88901,8.5307722,0,16.917038,10.324173,0,0,76.71769,79.332207,0,0,0,27.133842,7.7675405,0.86443681,0.57237488,0.1046166,0.13556322,0.42762515,0.030946622,288.38672,190.95128,34.901382,45.225555,142.661,10.324173,0.45454547,0.83333331,3.017,-3.017,0.18428902,0.22538947,0.77699411,0.29945838,0.14135057,0.22300588,0.70054162,0.081655301,259.21478,99.902992,47.156284,74.397499,233.70927,27.241211,6,1,5,0.18428902,0.22538947,0.03846154,4.0367999,25.385227,11.375222,47.724434,0,22.05398,6.6861815,0,35.286369,94.342026,139.12669,9.9405804,47.724434,25.385227,22.05398,6.6861815,0,129.6284,11.375222,139.12669,54.369999,0.43230852,5.9068904,3.1159005,9.1375656,333.61227,496.88995,27.133842,0,0,0,246.23775,16.917038,40.700764,374.90799,1396,62,164,0.55588728,0.24588825,0.5,2,0,1 37,ClC=1C2=CC(=O)C3C(C3)[C@@]2(C2C(C=1)C1CC[C@](OC(=O)C)(C(=O)C)[C@]1(CC2)C)C,Cyproterone acetate,,,1,Fourches,,,,,,,,,,,,1,Ekins,,,,,,,2/2,Fourches Ekins,Positive,1,66.964996,0,0,2,2,3,0,0,0,58,0,3,29,22,80.842346,1.3938336,0,0,24,1,0,29,0,0,4,0,0,1.5014359,-2.8924694,-0.46701804,0.33881205,2.9823155,-2.838649,-0.37686336,0.5153622,3.0337558,-2.6419427,-0.26199782,0.57357752,3.2304881,36.913002,2,0.060606062,0,62,5,33,4,3,0.090909094,57,0,20.930357,18.343872,15.576985,16.223249,13.559039,11.281727,9.6941595,10.487836,8,5,0.75937092,12,0,-0.78952914,-0.39765254,-0.015203243,3.3373547,-0.90199471,-0.30105928,0.067614123,3.4022453,-0.53700989,-0.21530107,0.14155291,3.5702579,20.877869,6.5089288,2.4442148,18.817739,5.8439851,2.1882706,3.7920892,4,0,1,0,3.6730001,-5.1998901,11.079738,0,1,22,0,5,2,2,3.3369999,-3.3369999,1.723647,-1.723647,0.1508206,0.17436813,138.43285,8.5307722,0,16.917038,0,14.708499,0,76.71769,79.332207,0,0,0,40.700764,2.503756,0.84672755,0.52734631,0.11434499,0.15327248,0.47265369,0.038927484,319.93054,199.25441,43.204517,57.913017,178.58916,14.708499,0.5,1,3.3369999,-3.3369999,0.19748276,0.1708121,0.76952112,0.28637812,0.14677879,0.23047888,0.71362191,0.083700083,290.75861,108.20612,55.459423,87.084961,269.63745,31.625538,6,1,5,0.19748276,0.1708121,0.13793103,4.6076002,0,19.120686,82.58654,0,22.05398,6.6861815,0,35.286369,94.342026,172.4527,10.8953,82.58654,0,22.05398,6.6861815,0,129.6284,19.120686,172.4527,60.439999,0.39679351,6.044394,3.2571599,9.4534426,377.84357,549.06635,40.700764,0,0,0,275.64618,34.129295,40.700764,416.94498,1908,67,178,0.60284853,0.375054,0.6,2,0,1 38,ClC=1C2=CC(=O)CC[C@@]2([C@@H]2[C@H]([C@@H]3CC[C@](O)(C(=O)C)[C@]3(CC2)C)C=1)C,Chlormadinone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,59.549412,0,0,2,2,3,0,0,0,52,1,4,25,20,71.047348,1.3662952,0,0,21,1,0,27,0,0,3,0,0,1.6732426,-2.9023881,-0.47338027,0.40135816,2.9536018,-2.8430459,-0.38397652,0.53337568,3.0078247,-2.6505668,-0.30521178,0.62408054,3.1998291,31.852589,1,0.035714287,0,55,4,28,5,1,0.035714287,51,0,18.198307,16.026995,13.629392,14.198306,11.6325,9.8728876,8.6740856,9.4004488,6,0,0.74615371,11,0,-0.79065114,-0.37160707,0.0072548566,3.2663572,-0.92328984,-0.33182496,0.0062408922,3.3396127,-0.53827083,-0.1898458,0.15835822,3.499629,18.367348,5.7473969,2.3043046,16.90361,5.2702928,2.1073115,3.5634792,3,1,1,0,3.2920001,-4.48209,9.7863178,0,1,20,1,4,1,0,2.5220001,-2.5220001,1.5194958,-1.5194958,0.13870481,0.2504251,115.59032,8.5307722,0,16.917038,10.324173,0,0,76.71769,79.332207,0,0,0,27.133842,7.7675405,0.86788267,0.55782557,0.10195734,0.13211733,0.4421744,0.030159986,297.08804,190.95128,34.901382,45.225555,151.3623,10.324173,0.45454547,0.83333331,2.5220001,-2.5220001,0.19627281,0.26962727,0.78266275,0.26642728,0.13775757,0.21733727,0.73357272,0.079579696,267.91608,91.201675,47.156284,74.397499,251.11191,27.241211,6,1,4,0.19627281,0.26962727,0.039999999,4.1809001,25.385227,11.375222,47.724434,0,13.232388,6.6861815,0,35.286369,113.21043,139.12669,9.7042799,47.724434,25.385227,13.232388,6.6861815,0,148.4968,11.375222,139.12669,54.369999,0.43513325,5.8073549,3.1075201,9.0205154,342.31357,486.35687,27.133842,0,0,0,257.62915,16.917038,40.700764,362.897,1276,57,150,0.42866486,0.11234625,0.5,1,0,1 39,ClC=1C=Cc2n(C=1)c(CC(=O)N(CCC)CCC)c(n2)-c1ccc(Cl)cc1,Alpidem,,,,,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,4/4,LiuR LiuZ_Pfizer Ekins Chen,Positive,1,60.75824,0,0,2,3,2,0,11,0,50,0,2,27,21,79.157333,1.5831466,0,0,21,2,0,23,0,3,1,0,0,1.7181669,-2.6568391,-0.57419384,0.56802338,2.586966,-2.6998243,-0.41021559,0.75754476,2.6053517,-2.3849235,-0.33264101,0.85641414,2.8542507,32.22176,8,0.27586207,11,52,3,29,8,8,0.27586207,38,0,19.38854,17.094662,13.076985,14.526733,13.028407,9.9887524,6.6420465,8.2551146,0,0,0.76556718,12,0,-0.85389513,-0.38207954,0.024402283,2.6944578,-0.96573144,-0.26308101,0.13790359,2.7615442,-0.52522135,-0.16264743,0.26692793,2.9746163,21.702734,10.15625,5.3314347,18.006826,8.3627186,4.3651538,5.57726,4,0,1,1,5.3909998,-5.8885102,11.196208,0,1,16,1,3,7,1,3.48,-3.48,1.7560507,-1.7560507,0.13059868,0.19472033,118.10503,56.477863,11.190562,0,12.949531,0,0,66.422241,121.16906,0,0,5.6825762,13.566921,0,0.92060673,0.51000804,0.047463551,0.079393253,0.48999193,0.031929702,373.36475,206.84079,19.249496,32.199028,198.72299,12.949531,0.5,1,3.48,-3.48,0.16350575,0.18965517,0.81757605,0.43245548,0.063982658,0.18242393,0.56754452,0.11844128,331.57925,175.38828,25.949049,73.984543,230.17551,48.035492,6,0,3,0.16350575,0.18965517,1,5.45857,0,27.06772,23.862217,36.879158,5.0846677,22.369013,3.5006065,94.158241,72.594353,144.94931,11.2699,23.862217,21.808937,0,12.085881,5.9423227,144.82114,76.995483,144.94931,38.130001,0.40063059,5.8579812,3.3431497,9.2520666,405.56378,528.15875,19.249496,0,0,0,345.80289,24.140093,19.249496,404.341,1809,42,138,0.14750017,0.28853175,0.9,0,0,1 40,ClC=1CCC2N(C(=O)C2NC(=O)C(N)c2ccccc2)C=1C(O)=O,Loracarbef ,,,,,,,,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,47.516689,0,0,3,5,5,0,6,0,40,4,9,24,14,72.122238,1.8030559,0,0,16,1,0,16,0,3,4,0,0,1.5845311,-2.7494793,-0.64904583,0.67449731,2.7814105,-2.9321232,-0.53807992,0.7120775,2.7004991,-2.4953012,-0.43821698,0.85431087,3.0286355,22.765312,4,0.15384616,6,42,4,26,3,5,0.1923077,32,0,17.430357,13.363432,9.0330153,10.1459,11.413591,7.852191,4.8718438,6.1329932,3,3,0.84010851,12,0,-0.83551121,-0.43957791,0.081180133,2.6341946,-1.3374579,-0.34211323,0.16444275,2.5999665,-0.53721482,-0.22842537,0.21786568,2.884963,18.781065,7.7091413,3.6183696,14.710155,5.9695196,2.778873,3.6588566,7,4,1,0,0.73900002,-3.0683601,8.7651014,0,1,15,1,3,4,0,5.4330001,-5.4330001,2.5249712,-2.5249712,0.12239275,0.13515352,21.581291,37.269047,30.229498,8.6190128,23.273705,12.949531,14.708499,19.611166,90.856468,0,0,0,40.700764,14.555551,0.66220289,0.527188,0.17577705,0.33779711,0.47281197,0.16202004,208.16649,165.72395,55.256313,106.18805,148.63058,50.931732,0.5,1,5.4330001,-5.4330001,0.12994662,0.18221977,0.54992545,0.47182816,0.17577705,0.45007452,0.52817184,0.27429748,172.87157,148.32132,55.256313,141.48297,166.0332,86.226654,6,0,3,0.12994662,0.18221977,0.625,0.80629998,50.90794,21.387344,79.550583,25.385227,3.185575,6.2573543,0,88.215919,41.718781,39.148643,8.5794897,71.586647,3.1243138,43.395977,21.388836,32.897186,125.95274,18.263031,39.148643,112.73,0.43739632,5.7004399,3.3900189,8.8684988,314.35452,416.34384,27.133842,0,0,5.6825762,173.7679,40.607563,77.692749,349.77399,1383,39,128,0.017068183,0.087671496,0.0,0,0,0 41,ClCC(=O)C1(OC(=O)CC)C2(CC(O)C3(F)C(C2CC1C)CCC1=CC(=O)C=CC13C)C,Clobetasol ester,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,72.084373,0,0,3,4,4,0,0,0,64,1,5,32,24,96.293953,1.504593,0,0,25,1,1,32,0,0,5,0,0,1.7871232,-2.8982785,-0.49711579,0.36653951,3.0028179,-2.9217799,-0.4193776,0.48714185,2.9997952,-2.6717916,-0.28295013,0.5625,3.2283456,41.395622,4,0.11428571,0,67,5,35,4,5,0.14285715,62,0,23.689871,19.876158,16.284092,16.982763,14.917741,12.077317,9.8077316,10.639431,8,8,0.77952141,13,0,-0.79033196,-0.39656278,-0.00014339839,3.4262938,-0.92981601,-0.31394374,0.039389949,3.4529076,-0.53789592,-0.21530631,0.15115649,3.6444011,25.103674,8.2936983,3.1517932,22.723862,7.4824123,2.8367944,5.3134155,5,1,1,0,4.4629998,-4.9667902,11.99422,1,1,20,1,4,4,1,4.2849998,-4.2859998,2.4284194,-2.4284194,0.10822887,0.16001379,115.33596,41.509766,0,16.917038,10.324173,14.708499,0,78.062737,70.706474,29.581947,0,11.908636,40.700764,10.271297,0.80020928,0.54822022,0.14290181,0.19979072,0.45177978,0.056888908,352.11392,241.23186,62.880695,87.913368,198.79544,25.032671,0.46153846,0.85714287,4.2849998,-4.2859998,0.15379229,0.15865609,0.62549311,0.29869941,0.24299875,0.37450686,0.70130062,0.13150811,275.23404,131.4359,106.92609,164.79324,308.5914,57.867161,7,1,4,0.15379229,0.15865609,0.375,4.1030998,25.385227,19.120686,89.055183,19.183437,13.232388,3.185575,0,52.929554,94.342026,187.41281,11.77428,82.58654,40.345341,13.232388,9.6542244,0,147.27158,38.304123,172.4527,80.669998,0.3597711,6.129283,3.298907,9.752305,440.02728,599.05603,40.700764,0,0,0,321.00473,34.129295,54.267685,466.97699,2420,77,186,0.22825946,0.2676813,1.0,3,3,0 42,ClCC(=O)[C@@]12OC(OC1CC1C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(O)C[C@@]12C)(C)C,Halcinonide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,70.324379,0,0,3,3,5,0,0,0,63,1,6,31,23,94.919891,1.506665,0,0,24,1,1,32,0,0,5,0,0,1.5858617,-2.9152937,-0.43693069,0.34351304,3.0223341,-2.93255,-0.34486142,0.48901176,3.0012138,-2.6888111,-0.23039967,0.58093286,3.2419176,42.353622,2,0.057142857,0,67,3,35,4,2,0.057142857,64,0,22.61252,19.428564,15.836499,16.198307,14.354792,11.971432,9.4661446,9.9467258,8,4,0.7897138,12,0,-0.78992808,-0.36433297,-0.061827462,3.4604652,-0.94438124,-0.31555125,0.0088669471,3.4781823,-0.53880602,-0.1982464,0.14093931,3.6723199,22.775511,6.7804356,2.6060941,21.748314,6.4643669,2.4817336,4.5351319,5,1,1,0,3.6170001,-4.6683202,11.397244,1,1,24,0,5,2,2,3.9820001,-3.9820001,2.3773918,-2.3773918,0.088294908,0.16345288,119.60135,42.149307,0,18.025583,10.324173,0,0,93.256828,39.703896,29.581947,0,11.908636,27.133842,12.775052,0.84635907,0.52999032,0.12811515,0.15364093,0.47000971,0.02552578,342.31891,214.3602,51.817532,62.141701,190.10042,10.324173,0.5,1,3.9820001,-3.9820001,0.14063285,0.17076845,0.67171055,0.23701423,0.20671485,0.32828945,0.76298577,0.12157459,271.68045,95.862923,83.608017,132.78015,308.59769,49.172134,6,1,5,0.14063285,0.17076845,0.096774191,3.8893001,25.385227,11.375222,82.661507,19.183437,8.8215923,3.185575,0,17.643185,113.21043,187.41281,11.23268,69.724205,40.345341,8.8215923,16.122873,0,130.85362,30.558659,172.4527,72.830002,0.37643659,6.129283,3.2486529,9.6558371,404.4606,576.11505,32.141354,0,0,0,311.4462,18.025583,45.708275,454.966,2185,76,192,0.030429674,0.065981477,0.9,2,1,0 43,ClCC(=O)[C@]1(O)[C@@]2([C@@H]([C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C2)C[C@@H]1C)C,Clobetasol,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/3,Zhu LiuZ_SIDER Rodgers,Negative,0,63.335205,0,0,3,3,4,0,0,0,56,2,6,28,22,84.498444,1.5089008,0,0,22,1,1,28,0,0,4,0,0,1.7703513,-2.8985333,-0.49988741,0.47668764,2.9996283,-2.9224494,-0.42676795,0.50904948,2.9976714,-2.6716533,-0.33575603,0.62864769,3.226301,34.148796,2,0.064516127,0,59,4,31,5,2,0.064516127,55,0,20.698307,17.299767,14.076985,14.698306,12.963233,10.627892,8.7470713,9.5240755,8,0,0.78651083,12,0,-0.79044002,-0.38322434,0.010859407,3.3678806,-0.94214034,-0.31846192,0.027801113,3.3954847,-0.53789455,-0.21323228,0.15695097,3.5863049,21.240376,6.4976859,2.3951247,19.598719,5.9769287,2.1983182,4.1835766,4,2,1,0,3.3989999,-4.1469498,10.46702,1,1,20,1,4,2,0,3.9649999,-3.9660001,2.1884131,-2.1884131,0.096313782,0.17756273,85.307716,41.509766,0,16.917038,20.648346,0,0,78.062737,51.958797,29.581947,0,11.908636,27.133842,15.535081,0.8012861,0.56577247,0.14417,0.19871388,0.43422753,0.054543883,303.33801,214.18105,54.577557,75.225906,164.38287,20.648346,0.5,1,3.9649999,-3.9660001,0.13644388,0.17145739,0.59820318,0.32526278,0.26051861,0.40179685,0.67473722,0.14127821,226.45813,123.13276,98.622948,152.10577,255.43115,53.482834,6,1,4,0.13644388,0.17145739,0.2857143,3.1422,50.770454,11.375222,54.193081,19.183437,13.232388,3.185575,0,52.929554,75.473625,154.08681,10.35786,47.724434,65.730568,13.232388,9.6542244,0,128.40317,30.558659,139.12669,74.599998,0.39893496,5.9541965,3.152231,9.3609161,378.5639,522.4505,27.133842,0,0,0,275.78778,16.917038,54.267685,410.91299,1670,70,168,0.14081666,0.1274537,0.5,0,1,0 44,ClCC(=O)[C@]1(O)[C@@]2([C@H]([C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C2)C[C@@H]1C)C,Halobetasol propionate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,63.22541,0,0,3,3,4,0,0,0,56,2,6,29,23,88.72242,1.5843289,0,0,22,1,2,27,0,0,4,0,0,1.8039637,-2.8909407,-0.50071114,0.47639167,3.0037854,-2.9300392,-0.42621171,0.52581435,2.9910493,-2.6709046,-0.33568776,0.62891841,3.226716,34.258591,2,0.0625,0,59,4,32,5,2,0.0625,55,0,21.56855,17.547976,13.947229,14.568549,13.373917,10.689479,8.5904417,9.3574095,9,0,0.8160367,12,0,-0.78959429,-0.38388708,0.011295874,3.37236,-0.94214231,-0.32078233,0.078996249,3.3892913,-0.53789425,-0.21318321,0.15696086,3.5869513,22.203125,6.7477684,2.5007267,20.41502,6.1850257,2.2869194,4.3540492,4,2,1,0,3.5469999,-4.27527,10.519152,1,1,20,1,4,2,0,4.3049998,-4.3060002,2.3312216,-2.3312216,0.090413682,0.16668539,76.776947,45.77515,5.4672546,16.917038,20.648346,0,0,71.569962,49.750259,29.581947,0,23.817272,27.133842,15.535081,0.7724787,0.56763351,0.17360538,0.2275213,0.43236649,0.053915914,295.83856,217.38837,66.486191,87.134537,165.58473,20.648346,0.5,1,4.3049998,-4.3060002,0.12566783,0.15791918,0.55745804,0.35261324,0.28861448,0.44254196,0.64738673,0.15392749,213.49142,135.0414,110.53159,169.48167,247.93172,58.950089,6,1,4,0.12566783,0.15791918,0.27586207,3.0901999,50.770454,11.375222,64.539322,19.183437,13.232388,3.185575,0,52.929554,56.605217,169.04692,10.38576,47.724434,80.690681,13.232388,20.000463,0,109.53477,30.558659,139.12669,74.599998,0.38828552,6,3.1509857,9.4700441,382.97311,525.59277,27.133842,0,0,0,280.90875,16.917038,54.267685,428.90298,1810,73,174,0.40238214,0.27707118,0.5,2,1,0 45,ClCC1OC1,Sevelamer,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,11.595965,1,1,0,0,1,0,0,0,10,0,1,5,4,16.854753,1.6854753,0,0,3,1,0,5,0,0,1,0,0,1.9989395,-2.2203004,-0.097391814,0.058602318,2.6645091,-2.3629324,0.048131783,0.4746789,2.5475848,-2.0186152,0.1057,0.41897619,2.8863688,7.8020349,1,0.2,0,10,0,5,3,1,0.2,10,0,3.6986706,3.5337055,1.9915638,1.9915638,2.4318516,2.1426578,0.81649661,0.81649661,1,1,0.92613113,3,0,-0.7218532,-0.27465948,-0.10139768,1.7863575,-0.86603171,-0.16969201,0.1615587,1.7613688,-0.46770412,-0.085796334,0.19919351,2.0025978,3.2,1,0.32653061,4.3330374,1.4782542,0.54846984,1.2810661,1,0,1,0,0.53100002,-0.6473,2.1061442,1,1,3,1,1,1,0,0.685,-0.685,0.49321944,-0.49321944,0.19333659,0.75126094,8.5307722,43.664902,0,0,0,0,0,0,0,29.581947,0,0,0,2.503756,0.97029287,0.38069743,0.029707111,0.029707111,0.61930257,0,81.777618,32.085705,2.503756,2.503756,52.195671,0,0.33333334,0.5,0.685,-0.685,0.56204379,0.43211678,0.48863882,0.61629188,0.38069743,0.51136118,0.38370815,0.13066374,41.183151,51.941925,32.085705,43.098225,32.339451,11.01252,2,1,1,0.56204379,0.43211678,1,0.62400001,0,0,17.468536,40.109695,0,0,0,0,0,39.148643,2.046,10.999887,0,0,6.4686494,0,0,40.109695,39.148643,12.53,0.9709506,3.321928,1.4854753,4.1751232,84.281372,99.904854,2.503756,0,0,0,78.218643,0,2.503756,92.525002,17,2,22,0.29457074,0.0011357273,0.0,0,0,0 46,ClCCN(CCCl)C,Chlormethine,0,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,21.594723,1,0,0,1,1,0,0,0,19,0,1,8,7,29.047234,1.5288018,0,0,5,2,0,11,0,1,0,0,0,2.9196126,-2.6208093,-0.067665286,0.044205926,2.532249,-2.7233574,0.123,0.47855684,2.451211,-2.3394227,0.1057,0.42014095,2.8057599,14.845277,4,0.5714286,0,18,0,7,6,4,0.5714286,18,0,6.4057775,6.5434275,3.8284271,3.8284271,3.8080604,3.6832366,1,1,0,0,0.83965749,6,0,-0.85519356,-0.22552468,-0.11579408,2.1203985,-0.96198213,-0.037,0.22468327,2.1099105,-0.51442623,-0.054299999,0.22900774,2.36816,8,5.1428571,5,11.38451,7.7135653,7.8449926,10.976896,1,0,1,0,1.275,-1.01899,3.8369205,1,1,0,1,0,4,0,1.39,-1.39,0.56399506,-0.56399506,0.078379989,0.53743136,95.328934,0,0,0,0,0,0,23.238689,0,59.163895,0,0,0,0,1,0.46363518,0,0,0.53636485,0,177.73152,82.40258,0,0,95.328934,0,0.5,1,1.39,-1.39,0.2086331,0.58273381,0.26398945,0.33288351,0.33288351,0.73601055,0.66711646,0.40312701,46.919247,59.163895,59.163895,130.81227,118.56763,71.648376,3,1,0,0.2086331,0.58273381,1,1.3958,0,3.1243138,0,75.246033,0,32.897186,0,0,0,78.297287,3.8936999,0,3.1243138,0,0,0,0,75.246033,111.19447,3.24,0.75787848,3.8073549,2.3636982,5.61204,177.73152,185.85674,0,0,0,0,169.90176,0,0,156.056,75,6,28,0.40552056,0.0031748204,0.0,0,0,0 47,ClCCN(CCCl)C(Oc1cc2CCC3C4CCC(O)[C@]4(CCC3c2cc1)C)=O,Estramustine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Fourches LiuZ_SIDER Rodgers,Negative,0,69.016586,0,0,2,3,2,0,6,0,60,1,3,29,24,90.036537,1.5006089,0,0,23,2,0,31,0,1,3,0,0,1.3490696,-2.88533,-0.48417136,0.44878897,2.9270816,-2.8038316,-0.40576333,0.54142272,3.0056,-2.6303501,-0.29391751,0.62253517,3.1789649,39.583416,6,0.1875,6,63,1,32,6,7,0.21875,56,0,20.595648,18.59123,14.612519,15.311191,13.973712,11.941027,8.6108255,9.4384718,5,4,0.76906872,15,0,-0.82474083,-0.37551585,-0.035121027,3.1505456,-0.97764045,-0.28847888,0.14837377,3.2449203,-0.53566754,-0.19822037,0.19913432,3.3878081,22.203125,9.2403803,4.2165294,21.417202,8.901474,4.0579185,6.5739546,4,1,1,1,5.0409999,-6.1922898,11.734199,1,1,20,1,4,5,1,3.46,-3.46,2.0167158,-2.0167158,0.18265229,0.19399793,142.24818,47.486538,0,0,10.324173,0,19.199511,81.134766,31.002581,59.163895,0,13.566921,2.503756,7.7675405,0.87123024,0.47089881,0.057524953,0.12876973,0.52910119,0.071244776,361.03595,195.13947,23.838217,53.3619,219.25841,29.523684,0.46666667,0.875,3.46,-3.46,0.22543353,0.19653179,0.59980386,0.29967314,0.2002957,0.40019611,0.70032686,0.1999004,248.55745,124.1839,83.002113,165.84041,290.21396,82.838303,8,1,4,0.22543353,0.19653179,1,5.1819701,36.385113,10.44095,6.4686494,75.246033,15.192742,18.868406,4.4107962,52.929554,94.342026,140.72894,11.61028,23.862217,39.50943,8.8215923,22.494022,0,166.13998,82.562668,111.62331,49.77,0.38828552,6,3.67363,9.3929825,414.39786,572.65491,13.566921,0,0,0,335.64694,21.703266,27.133842,440.41098,2378,53,158,0.13519102,0.4934122,0.8,0,0,0 48,ClCCN(CCCl)C1=CNC(=O)NC1=O,Uracil Mustard,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,30.678722,1,0,0,1,2,0,0,0,26,2,4,15,8,51.402798,1.9770306,0,0,8,2,0,11,0,3,2,0,0,2.5105863,-2.5805881,-0.4648155,0.37845537,2.5386231,-2.7187431,-0.35222691,0.5758096,2.4468632,-2.3047953,-0.24886616,0.53266132,2.8131258,18.081278,5,0.33333334,0,26,3,15,6,5,0.33333334,23,0,11.259149,9.437274,4.9057775,5.2675848,7.1850705,5.4452286,1.5386752,1.7415817,0,0,0.91914284,8,0,-0.82003129,-0.42777324,0.026474545,2.3389757,-1.1783078,-0.37328917,0.23174696,2.2795434,-0.507164,-0.19968612,0.21060674,2.6002445,13.066667,6.5540166,3.8109641,11.851822,5.9004531,3.4100757,4.6620746,5,2,1,0,0.012,-1.90705,5.8175573,1,1,6,1,1,5,0,3.628,-3.628,1.6138275,-1.6138275,0.20250079,0.19382228,99.278694,10.964937,0,17.238026,0,12.949531,17.440542,0,0,59.163895,0,13.566921,13.703812,0.13689101,0.76355374,0.35415795,0.11212265,0.23644628,0.64584208,0.12432364,186.64555,86.571518,27.407623,57.797699,157.87173,30.390074,0.5,1,3.628,-3.628,0.19018742,0.23098126,0.25295827,0.42266428,0.35415795,0.7470417,0.57733572,0.39288378,61.833942,103.31744,86.571518,182.60931,141.12581,96.037788,4,1,1,0.19018742,0.23098126,1,0.44679999,36.0215,13.213054,23.862217,75.246033,0,2.7567475,0,17.214357,0,102.15951,5.77704,47.724434,3.1243138,36.0215,2.7567475,0,17.214357,85.33477,78.297287,61.439999,0.56650949,4.9068904,2.7797668,7.5242853,244.44325,274.27835,27.133842,0,0,11.365152,163.00137,30.390074,38.498993,252.101,374,20,68,0.16809006,0.017714992,0.0,0,0,1 49,ClCCN(CCCl)c1ccc(cc1)C(OC1CCC2C3C(CCC12C)c1c(cc(OC(=O)c2ccc(N(CCCl)CCCl)cc2)cc1)CC3)=O,Estradiol mustard ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,115.20048,0,0,2,3,2,0,18,0,96,0,2,50,42,147.19542,1.5332857,0,0,40,4,0,46,0,2,4,0,0,0.9531092,-2.8848102,-0.49221876,0.46209562,2.9304197,-2.8026242,-0.41409707,0.57589591,3.0074904,-2.6303923,-0.29350933,0.65312421,3.1808631,61.675522,14,0.25454545,18,101,2,55,6,16,0.29090908,81,0,35.252136,31.622744,24.55975,26.683224,24.286905,19.929142,13.75356,16.371124,5,5,0.77783465,28,0,-0.83173817,-0.38324246,-0.034775734,3.2486775,-0.98997635,-0.28925896,0.19378635,3.3425903,-0.53550178,-0.19966771,0.21726619,3.4914379,39.685951,18.556213,9.1143847,36.273445,16.928593,8.3040953,12.281167,6,0,0,2,10.051,-11.98895,20.498743,1,1,32,0,6,14,4,6.5760002,-6.5760002,3.0633469,-3.0633469,0.097530425,0.10039958,259.65869,64.54808,0,0,0,29.416998,0,179.174,31.002581,118.32779,0,0,29.637598,2.503756,0.91381633,0.50491548,0.044998918,0.086183652,0.49508452,0.041184735,652.71112,360.64572,32.141354,61.558353,353.62378,29.416998,0.5,1,6.5760002,-6.5760002,0.096411191,0.12743309,0.60573643,0.40557545,0.21066159,0.3942636,0.59442455,0.18360201,432.65903,289.69016,150.46915,281.61044,424.57932,131.14131,14,1,6,0.096411191,0.12743309,1,9.5554705,17.248516,15.490929,17.468536,150.49207,69.288322,18.868406,4.4107962,194.07503,94.342026,200.67752,20.5411,58.724319,10.999887,15.07022,28.865173,5.513495,307.28546,165.98299,189.92059,59.080002,0.26034063,6.7813597,4.5431614,10.941012,714.26947,977.88129,27.133842,0,0,0,615.93341,34.424511,27.133842,760.63,12290,89,266,0.12137076,0.84697014,0.7,3,2,0 50,ClCCN(CCCl)c1ccc(cc1)CC(N)C(O)=O,Melphalan,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,NA ,,Rodgers,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA),Positive,1,43.046272,0,0,1,2,3,0,6,0,37,3,6,19,14,63.585407,1.7185246,0,0,13,2,0,18,0,2,2,0,0,2.3488398,-2.5807106,-0.45704481,0.40121311,2.5237663,-2.7325733,-0.42340097,0.5210433,2.4928627,-2.2806492,-0.26771387,0.61976522,2.8160098,22.795727,8,0.42105263,6,37,1,19,6,8,0.42105263,30,0,14.250712,12.070098,7.9222851,8.6733618,9.0789175,7.0925379,3.8718441,4.7828231,1,1,0.81592232,11,0,-0.83194661,-0.38511404,0.046388317,2.4974048,-1.363474,-0.35018185,0.21977521,2.5565729,-0.49941522,-0.21605732,0.22900774,2.7794442,17.052631,9.03125,5.8775511,16.125519,8.5124311,5.5258541,7.2245984,4,3,1,0,-0.49972999,-2.5650799,7.8615494,1,1,6,1,1,8,0,4.3720002,-4.3720002,1.6820214,-1.6820214,0.16460046,0.1962457,97.7631,24.472891,17.238026,0,10.324173,14.708499,0,35.419662,24.509808,59.163895,0,0,13.566921,14.418659,0.8298437,0.47203377,0.08981666,0.17015629,0.5279662,0.080339625,258.56738,147.07895,27.98558,53.018253,164.50668,25.032671,0.45454547,0.83333331,4.3720002,-4.3720002,0.15073194,0.22644098,0.41917789,0.44410786,0.2796967,0.58082211,0.55589211,0.30112541,130.60982,138.37762,87.149475,180.97583,173.20801,93.826347,6,1,1,0.15073194,0.22644098,1,1.92497,36.0215,7.7454643,27.844185,100.63126,3.185575,18.868406,0,70.572739,0,81.054039,7.94102,23.862217,0,28.509541,7.1675434,35.653934,89.441139,82.991493,78.297287,66.559998,0.48546076,5.2479277,3.2970724,8.170681,311.58563,374.06134,0,0,0,0,230.65242,14.708499,44.876331,305.20499,804,25,86,0.029185131,0.045540884,0.0,0,0,1 51,ClCCN(CCCl)c1ccc(cc1)CCCC(O)=O,Chlorambucil,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,44.373066,0,0,2,3,2,0,6,0,38,2,4,19,15,61.407654,1.6159909,0,0,14,2,0,19,0,1,2,0,0,2.2326572,-2.5823653,-0.48898202,0.43151453,2.5308776,-2.6832209,-0.44708905,0.50687975,2.6029377,-2.2909033,-0.27414495,0.60667121,2.8166051,24.548933,9,0.47368422,6,38,1,19,6,9,0.47368422,31,0,14.087576,12.329611,8.7591486,9.5102253,9.1682339,7.4158349,4.5284739,5.4494896,0,0,0.79260498,12,0,-0.83197856,-0.38386685,0.026269289,2.5032876,-0.98992193,-0.31278443,0.2046068,2.5980275,-0.51875275,-0.19157709,0.22067159,2.7835505,17.052631,9.8336487,6.8165679,16.125519,9.268734,6.4086828,7.8664813,3,1,1,0,3.224,-3.27086,8.0590696,1,1,6,1,1,9,0,3.382,-3.382,1.4320904,-1.4320904,0.1812717,0.23131734,123.52596,17.061544,0,0,10.324173,14.708499,0,44.120975,24.509808,59.163895,0,0,13.566921,7.7675405,0.85268551,0.47380289,0.067782395,0.14731449,0.52619708,0.079532094,268.38217,149.12914,21.334461,46.367134,165.62018,25.032671,0.5,1,3.382,-3.382,0.19485511,0.24778238,0.51091009,0.41851246,0.25575387,0.48908994,0.58148754,0.23333605,160.80859,131.72652,80.498352,153.94072,183.0228,73.44236,6,1,1,0.19485511,0.24778238,1,3.3778701,3.1243138,7.7454643,23.862217,100.63126,3.185575,18.868406,0,70.572739,37.736813,81.054039,8.0668802,23.862217,0,28.509541,3.185575,2.7567475,127.17796,82.991493,78.297287,40.540001,0.48546076,5.2479277,3.4068229,8.1554489,314.7493,383.81918,0,0,0,0,255.56985,14.708499,27.133842,304.21698,846,23,84,0.06813214,0.12232642,0.1,0,0,1 52,ClCCN(Cc1ccccc1)C(COc1ccccc1)C,Phenoxybenzamine,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,0/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,50.431446,0,0,2,3,2,0,12,0,43,0,2,21,19,60.163239,1.3991451,0,0,18,1,0,22,0,1,1,0,0,1.7263747,-2.687767,-0.60168147,0.62156677,2.6176796,-2.7574139,-0.527255,0.73740053,2.5925798,-2.4163969,-0.43286866,0.78632885,2.8812621,28.366554,8,0.36363637,12,44,0,22,6,8,0.36363637,32,0,14.916003,13.168635,11.17928,12.631546,10.292025,7.8457565,5.6605191,7.5268402,1,1,0.69856441,12,0,-0.84346581,-0.38259754,0.06097883,2.6041074,-0.94881523,-0.26386139,0.16445385,2.6747944,-0.52145547,-0.20907022,0.19305076,2.8638468,17.355371,9.9039783,6.328125,14.677504,8.3012953,5.2677965,5.8020139,2,0,1,0,4.5430002,-4.1935401,9.0529137,1,1,12,1,2,8,0,3.1059999,-3.1070001,1.3830681,-1.3830681,0.055125073,0.24811591,83.196991,74.594444,0,0,0,0,0,45.466026,98.03923,29.581947,0,0,0,2.503756,0.99248981,0.52669537,0.0075101629,0.0075101629,0.47330463,0,330.87863,175.59096,2.503756,2.503756,157.79143,0,0.5,1,3.1059999,-3.1070001,0.13329041,0.26070166,0.73729831,0.47046059,0.096242942,0.26270172,0.52953941,0.16645877,245.80226,156.84328,32.085705,87.580124,176.53911,55.494423,6,1,2,0.13329041,0.26070166,1,4.4612999,10.999887,3.1243138,3.9819686,58.549274,3.185575,0,0,176.43184,0,96.157661,8.9175997,0,14.124202,0,12.410972,0,194.87141,58.549274,72.474655,12.47,0.46827638,5.4594316,3.3620934,8.481698,333.38239,434.93912,2.503756,0,0,0,315.21915,0,2.503756,303.83301,1046,26,98,0.23732303,0.51391369,0.1,0,0,0 53,ClCCN(N=O)C(=O)NC1CCCCC1,Lomustine,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,33.59269,1,0,0,1,3,0,0,0,31,1,4,15,9,54.295872,1.7514797,0,0,9,1,0,16,0,3,2,0,0,2.2798662,-2.7843578,-0.45010084,0.50088751,2.7313697,-2.7836185,-0.39152622,0.58273101,2.8322115,-2.529685,-0.30751097,0.60370117,2.98541,21.147312,5,0.33333334,0,31,2,15,3,6,0.40000001,29,0,11.096012,9.3719149,6.0270977,6.1044478,7.2743869,5.7834883,3.3164966,3.3164966,0,0,0.81776512,9,0,-0.82313591,-0.34002891,0.078736499,2.5234849,-1.1623216,-0.27824751,0.23037331,2.5731673,-0.5271166,-0.19352695,0.23198844,2.7497363,13.066667,7.3024693,4.5714288,11.683607,6.4737325,4.0243039,5.0424366,5,1,1,0,2.296,-2.2741001,5.8752351,1,1,6,1,1,6,0,1.95,-1.95,1.2245491,-1.2245491,0.27887195,0.27265307,65.343109,40.612209,0,8.6190128,0,0,17.440542,17.402626,26.103939,46.54747,0,13.566921,0,0.13689101,0.8679052,0.4400757,0.058122974,0.13209482,0.5599243,0.073971838,204.62837,103.75785,13.703812,31.144354,132.01488,17.440542,0.44444445,0.80000001,1.95,-1.95,0.35384616,0.37435898,0.5898757,0.3175728,0.18359104,0.41012427,0.68242717,0.22653325,139.0766,74.875008,43.285759,96.696121,160.89772,53.410362,5,1,1,0.35384616,0.37435898,1,2.2509,18.01075,7.831748,3.9819686,61.721886,0,19.702038,0,0,94.342026,63.01086,5.8625698,23.862217,22.703829,42.109619,3.9819686,0,94.342026,42.452972,39.148643,61.77,0.56650949,4.9068904,2.94208,7.5006247,235.77272,285.77765,45.15617,0,0,5.6825762,153.74318,17.440542,50.838745,233.69899,402,18,66,0.34141725,0.037362229,0.0,0,0,1 54,ClCCN(N=O)C(=O)NCCCl,Carmustine,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,0,1,Chen,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA) Chen,Positive,1,24.065138,1,0,0,1,3,0,0,0,21,1,4,12,6,43.344814,2.0640388,0,0,5,2,0,9,0,3,2,0,0,3.6229434,-2.4764428,-0.28536436,0.21403179,2.4787526,-2.6947844,-0.072087832,0.54099834,2.3427665,-2.2175279,-0.040545087,0.50904655,2.7297535,13.914863,6,0.54545456,0,20,2,11,4,7,0.63636363,18,0,9.3973408,7.807138,3.3284271,3.4057775,5.7567487,4.3336539,1,1,0,0,0.98228216,8,0,-0.81798124,-0.37273508,-0.028454484,2.0914612,-1.1624085,-0.25835532,0.24268852,2.028626,-0.50046003,-0.10790011,0.23759143,2.3331223,12,7.6388888,5.3254437,11.784193,7.488255,5.2131882,7.3535872,5,1,1,0,0.87099999,-1.56824,4.6658564,1,1,0,1,0,5,0,2.24,-2.24,1.1293453,-1.1293453,0.30223072,0.29703701,60.809681,36.346821,0,8.6190128,0,0,17.440542,0,0,76.129417,0,13.566921,0,0.13689101,0.85381621,0.42165467,0.064322263,0.1461838,0.5783453,0.081861541,181.90494,89.833229,13.703812,31.144354,123.21606,17.440542,0.5,1,2.24,-2.24,0.3080357,0.32589287,0.30843726,0.49029478,0.34202275,0.69156277,0.50970519,0.34954,65.712334,104.45695,72.867706,147.33694,108.59233,74.469246,4,1,0,0.3080357,0.32589287,1,1.1569999,18.01075,7.831748,0,99.344902,0,19.702038,0,0,0,102.15951,4.7339702,23.862217,22.703829,42.109619,0,0,0,80.075989,78.297287,61.77,0.61674827,4.4594316,2.755115,6.8431716,213.04929,217.91295,45.15617,0,0,5.6825762,136.0023,17.440542,50.838745,214.052,226,13,46,0.27762496,0.011608135,0.0,0,0,1 55,ClCCN(N=O)C(=O)NC[C@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O,Ranimustine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,40.696274,0,0,3,5,8,0,0,0,39,4,12,21,9,73.446381,1.8832406,0,0,10,1,0,18,0,3,7,0,0,2.5295744,-2.7220685,-0.50591809,0.56320924,2.785502,-2.92611,-0.49220464,0.50670588,2.5758815,-2.5181048,-0.35507661,0.67310554,2.9716692,27.165726,7,0.33333334,0,39,2,21,4,8,0.38095239,37,0,15.991199,12.011026,6.5080719,6.585422,9.9551258,6.6634035,2.2415817,2.2415817,5,0,0.91773856,11,0,-0.81398976,-0.42517909,0.10684763,2.6322076,-1.1627402,-0.42255244,0.047220051,2.4920051,-0.52253991,-0.22154166,0.20466541,2.8263912,19.047619,9.2091837,5,17.61158,8.4799137,4.5895529,7.1116519,10,4,1,0,-1.599,-0.51019001,7.0624952,1,1,6,1,1,8,1,5.1100001,-5.1100001,2.8543329,-2.8543329,0.11959604,0.13541041,57.733273,79.000679,19.619715,19.773922,30.972517,0,17.440542,0,0,46.54747,0,13.566921,0,28.447023,0.71118999,0.28285158,0.1341861,0.28880998,0.71714842,0.1546239,222.67506,88.561417,42.013947,90.427002,224.54065,48.413059,0.45454547,0.83333331,5.1100001,-5.1100001,0.13502936,0.14285715,0.29161307,0.32955751,0.22866631,0.70838696,0.67044246,0.47972062,91.304657,103.18514,71.595894,221.79741,209.91693,150.20152,6,1,1,0.13502936,0.14285715,1,-1.6278,94.166428,7.831748,56.400875,80.161461,0,55.085907,0,0,0,63.01086,7.0310102,45.861992,98.859505,42.109619,34.4011,0,0,60.892548,74.532509,140.92,0.45371634,5.3923173,3.2749114,8.4860315,313.10208,357.09625,50.163681,0,0,5.6825762,157.79317,32.14904,96.54702,327.72098,998,33,98,0.25117457,0.10396042,0.0,0,0,0 56,ClCCN(N=O)C(=O)NCc1cnc(nc1N)C,Nimustine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.892307,0,0,1,3,5,0,6,0,31,2,7,18,7,59.435268,1.9172667,0,0,9,1,0,13,0,6,2,0,0,2.3135445,-2.4511616,-0.52170599,0.53207862,2.464884,-2.6230104,-0.43979585,0.64788634,2.4076555,-2.1962259,-0.31105989,0.68094629,2.7140632,19.847691,6,0.33333334,6,31,2,18,3,7,0.3888889,23,0,13.543606,10.515265,5.6986704,6.1378284,8.5789175,5.6417928,1.8922285,2.2271802,0,0,0.86997938,11,0,-0.81282139,-0.42982149,0.048534565,2.2905631,-1.3349981,-0.3432453,0.23031384,2.3043573,-0.497684,-0.20479615,0.23425561,2.5502667,16.055555,8.2268429,5.2674899,12.109818,6.0931969,3.8490179,4.0993056,8,3,1,0,-0.20900001,-1.49815,6.5825176,1,1,6,1,1,5,0,4.2350001,-4.2340002,1.7548618,-1.7548618,0.19462416,0.18944629,64.486229,49.142979,39.619152,8.6190128,0,0,17.440542,18.747677,0,46.54747,0,24.932074,6.6511192,0.13689101,0.82209009,0.35109338,0.11479343,0.17790991,0.64890659,0.063116476,227.16252,97.015228,31.720083,49.160625,179.30792,17.440542,0.45454547,0.83333331,4.2350001,-4.2340002,0.16292799,0.21256495,0.40512437,0.3441616,0.22184905,0.59487563,0.65583837,0.37302658,111.94524,95.099823,61.302029,164.37791,181.22333,103.07587,6,1,1,0.16292799,0.21256495,1,1.06542,50.90794,41.402805,0,61.721886,5.513495,19.702038,0,17.214357,0,117.10437,6.68431,23.862217,56.274887,42.109619,5.513495,2.3279202,68.551125,42.452972,72.474655,113.57,0.50325835,5.1699252,3.2122211,8.0215721,276.32315,313.45111,56.521324,0,0,23.425066,140.21716,39.821667,79.946388,272.69598,684,24,82,0.047499128,0.064349607,0.0,0,0,0 57,ClCCN(N=O)C(=O)N[C@@H](P(OCC)(OCC)=O)C,Fotemustine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,41.629066,0,0,2,4,6,0,0,0,38,1,7,19,9,73.816772,1.9425466,0,0,9,1,0,19,0,3,5,1,0,4.5657039,-2.5861583,-0.20610504,0.049786627,2.6646452,-2.7122993,-0.24327509,0.36034867,2.7337134,-2.3284638,0.066582173,0.34159482,2.9225371,36.696934,10,0.55555558,0,37,2,18,8,11,0.6111111,35,0,14.888906,12.81698,6.9057775,6.9831276,8.9452362,7.95367,2.4915638,2.4915638,1,0,0.88431358,10,0,-0.77813148,-0.36433619,-0.11021338,2.4939651,-1.2940791,-0.27065232,0.077887855,2.5200856,-0.51723373,-0.13105421,0.083991624,2.7279022,19,9.8336487,6.3209877,19.06229,9.8677521,6.3438406,9.9001026,8,1,1,0,0.70099998,-1.68616,7.4479642,1,1,0,1,0,9,0,3.7520001,-3.7520001,1.9335011,-1.9335011,0.17850049,0.16840942,123.64358,36.346821,4.2653861,13.285486,0,0,31.10754,0,37.495354,46.54747,0,29.296057,0.13689101,9.3319435,0.78919578,0.37050927,0.11695317,0.21080421,0.62949073,0.093851045,261.58411,122.80772,38.764893,69.872437,208.6488,31.10754,0.5,1,3.7520001,-3.7520001,0.33102345,0.1945629,0.4966239,0.30150586,0.20620152,0.50337613,0.69849414,0.2971746,164.60924,99.936089,68.34684,166.84729,231.52045,98.500458,5,1,0,0.33102345,0.1945629,1,1.4601001,40.444515,7.831748,14.996064,103.5744,0,19.702038,0,0,0,177.78838,7.13867,60.13924,22.703829,42.109619,1.1528039,0,0,84.305489,153.92616,97.300003,0.46811688,5.1699252,3.1223636,8.2139225,331.45651,356.99326,70.217247,0,0,5.6825762,208.56352,31.10754,75.899826,315.694,750,27,82,0.23806277,0.043160822,0.0,0,0,0 58,ClCCN(P(OCCS(=O)(=O)C[C@H](N)C(=O)N([C@@H](C(O)=O)c1ccccc1)C(=O)CC[C@H](N)C(O)=O)(=O)N(CCCl)CCCl)CCCl,Canfosfamide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,101.20172,0,0,3,5,12,0,6,0,87,6,18,47,26,172.61861,1.9841219,0,0,26,4,0,40,0,5,10,1,1,3.1863043,-2.6884162,-0.48688489,0.45116249,2.7256646,-2.8453076,-0.4879567,0.47978884,2.7247002,-2.4072776,-0.30709779,0.58347452,3.0105605,70.690277,26,0.55319148,6,87,4,47,12,26,0.55319148,77,0,35.785881,30.069904,16.31119,17.346724,22.092808,19.659441,7.2354341,8.3745747,3,0,0.90342486,18,0,-0.91031724,-0.38752791,0.048631206,2.9870794,-1.3644233,-0.39668533,0.14727391,2.9451182,-0.51359648,-0.19224787,0.22900774,3.2345822,45.021278,22.741699,14.637738,47.146042,23.839039,15.354994,23.913113,15,6,0,3,-3.5817299,-3.75473,18.458807,1,1,6,0,1,24,4,12.201,-12.201,5.4103374,-5.4103374,0.060946863,0.088456929,190.82841,45.79982,66.488892,27.646671,33.597878,42.366531,15.872779,10.909853,61.274521,118.32779,22.241936,0,58.933655,60.853844,0.71975535,0.44036928,0.15862899,0.28024468,0.55963069,0.12161569,543.51788,332.5416,119.7875,211.62468,422.60098,91.837181,0.5,1,12.201,-12.201,0.12351447,0.081140891,0.32743958,0.42022195,0.33615431,0.67256045,0.57977808,0.33640614,247.26357,317.32748,253.84442,507.879,437.81509,254.03459,9,1,1,0.12351447,0.081140891,1,0.81089997,88.228142,77.304497,117.2137,256.65591,3.185575,0,0,88.215919,41.718781,168.17812,17.91552,172.97595,3.1243138,50.770454,15.131481,65.794373,125.95274,231.89394,175.05739,230.94,0.25387844,6.5545888,4.0442739,10.847241,755.14258,871.66406,79.545471,0,0,0,462.59885,77.701637,169.29814,787.48297,8744,75,222,0.039838713,0.6708948,0.5,2,3,0 59,ClCCN(P1(OCCCN1)=O)CCCl,Cyclophosphamide,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,0,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,34.115894,1,0,0,1,2,0,0,0,29,1,3,14,9,56.626606,1.9526416,0,0,7,2,0,15,0,2,2,1,0,2.530524,-2.6953149,-0.14650893,0.045266349,2.6896875,-2.7786746,-0.28406602,0.47934812,2.7187634,-2.4171429,0.072576843,0.42089275,2.9812558,30.232105,5,0.35714287,0,29,0,14,6,5,0.35714287,29,0,10.441311,10.322886,4.9497476,4.9497476,6.7264919,7.2445168,2,2,1,0,0.92065161,7,0,-0.78009772,-0.33680665,-0.11473365,2.4908772,-1.2994039,-0.33132139,0.2152456,2.5154672,-0.5176155,-0.12309897,0.21845472,2.7479525,12.071428,5.7777777,3.2727273,16.478851,8.0783739,4.6596522,9.5087376,4,1,1,0,-0.046,-0.70815003,6.1461792,1,1,6,1,1,7,0,3.5369999,-3.5369999,1.1421697,-1.1421697,0.2861225,0.25655425,121.31742,14.951293,8.6190128,0,0,0,15.872779,8.701313,0,59.163895,15.729136,2.2021708,4.6659718,0,0.90947914,0.36008841,0.027338831,0.090520859,0.63991159,0.063182034,228.48207,90.462486,6.8681426,22.740921,160.7605,15.872779,0.42857143,0.75,3.5369999,-3.5369999,0.42606729,0.25388747,0.27233461,0.3254526,0.3254526,0.72766536,0.67454743,0.4022128,68.416718,81.761169,81.761169,182.80627,169.46182,101.0451,4,1,1,0.42606729,0.25388747,1,0.81379998,36.524284,0,6.9216304,114.61187,0,0,0,0,18.868406,89.880836,5.8504701,29.355396,0,14.090521,0,0,18.868406,114.61187,89.880836,41.57,0.59167278,4.8073549,2.6230302,7.3307981,251.22299,283.59152,20.395109,0,0,7.7478561,194.16878,15.872779,28.142965,261.08899,301,19,64,0.33900198,0.024217539,0.0,0,0,1 60,ClCCN1P(OCCC1)(=O)NCCCl,Ifosfamide,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,I ,0,Rodgers,0,1,Chen,7/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,34.115894,1,0,0,1,2,0,0,0,29,1,3,14,9,56.626606,1.9526416,0,0,7,2,0,15,0,2,2,1,0,2.4942777,-2.710691,-0.14673501,0.045266435,2.7016714,-2.7807374,-0.27554399,0.47879374,2.7337692,-2.4361629,0.072579257,0.42046016,2.9899967,30.232105,5,0.35714287,0,29,0,14,5,5,0.35714287,29,0,10.441311,10.322886,4.9497476,4.9497476,6.7264919,7.2445168,2,2,1,0,0.92065161,8,0,-0.78243148,-0.34148672,-0.11473356,2.4978042,-1.299412,-0.31700891,0.21742378,2.5234823,-0.51542765,-0.12456756,0.21918045,2.7532685,12.071428,5.7777777,3.2727273,16.478851,8.0783739,4.6596522,9.5087376,4,1,1,0,-0.046,-0.70815003,6.1461792,1,1,6,1,1,7,0,3.5369999,-3.5369999,1.1418936,-1.1418936,0.28619155,0.25661615,121.31742,14.951293,8.6190128,0,0,0,15.872779,8.701313,0,59.163895,15.729136,2.2021708,4.6659718,0,0.90947914,0.36008841,0.027338831,0.090520859,0.63991159,0.063182034,228.48207,90.462486,6.8681426,22.740921,160.7605,15.872779,0.5,1,3.5369999,-3.5369999,0.42606729,0.25388747,0.27233461,0.3254526,0.3254526,0.72766536,0.67454743,0.4022128,68.416718,81.761169,81.761169,182.80627,169.46182,101.0451,4,1,1,0.42606729,0.25388747,1,0.81379998,36.524284,0,6.9216304,114.61187,0,0,0,0,18.868406,89.880836,5.8504701,29.355396,0,14.090521,0,0,18.868406,114.61187,89.880836,41.57,0.59167278,4.8073549,2.7101645,7.31815,251.22299,283.59152,20.395109,0,0,7.7478561,194.16878,15.872779,28.142965,261.08899,307,19,64,0.27909395,0.057783753,0.0,0,0,1 61,ClCC\C(=C(\c1ccc(OCCN(C)C)cc1)/c1ccccc1)\c1ccccc1,Toremifene,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,0,1,Chen,2/3,Zhu Fourches LiuZ_SIDER Chen,Positive,1,68.512207,0,0,2,3,2,0,18,0,57,0,2,29,27,75.657364,1.3273221,0,0,26,1,0,28,0,1,1,0,0,1.6359218,-2.5950823,-0.59352416,0.64235342,2.4975023,-2.7039783,-0.49121362,0.7527824,2.5475383,-2.3192661,-0.44180006,0.81088835,2.7595756,34.925797,9,0.29032257,18,59,1,31,5,9,0.29032257,40,0,20.47648,17.900686,15.911331,18.192024,14.185872,10.501526,7.9962878,11.007568,0,0,0.68475252,14,0,-0.85876018,-0.38339546,0.066539183,2.6936605,-0.96180809,-0.26386139,0.16445385,2.8419585,-0.51691067,-0.19679779,0.19305076,2.9986987,23.658689,12.7575,7.2772012,18.682489,9.9838428,5.65731,6.4318295,2,0,1,1,6.7389998,-6.3281598,12.409698,1,1,19,1,3,9,1,3.7839999,-3.7869999,1.6568152,-1.6568152,0.046031296,0.20728469,75.389481,91.655991,0,0,0,0,0,90.731201,147.05885,29.581947,0,0,0,2.503756,0.99426955,0.61767602,0.005730452,0.005730452,0.38232401,0,434.41745,269.87573,2.503756,2.503756,167.04547,0,0.5,1,3.7839999,-3.7869999,0.076638475,0.21388963,0.73057103,0.47622186,0.073435903,0.26942894,0.52377814,0.19599304,319.202,208.07144,32.085705,117.71922,228.84978,85.633514,7,1,3,0.076638475,0.21388963,0.1724138,6.03229,10.999887,3.1243138,0,61.734848,9.5567245,65.794373,0,250.19016,18.868406,44.392071,12.3566,0,14.124202,3.185575,14.800153,3.185575,265.87299,58.549274,104.94302,12.47,0.3796615,5.9541965,3.5718083,9.4347687,436.9212,592.86963,2.503756,0,0,0,414.48718,0,2.503756,405.96899,2330,42,142,0.53473425,0.40760636,1.0,0,1,1 62,ClCOC(=O)[C@@]1(O)CC[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@]12C,Loteprednol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,61.153412,0,0,2,2,4,0,0,0,54,2,6,27,19,78.533653,1.454327,0,0,21,1,0,27,0,0,5,0,0,1.6550483,-2.920121,-0.48497421,0.44340405,2.976119,-2.8969259,-0.43635309,0.4974972,3.0050745,-2.6750119,-0.31164035,0.59709918,3.212841,33.768589,2,0.06666667,0,57,4,30,3,3,0.1,53,0,19.61252,16.537159,13.284093,13.905413,12.670505,10.285426,8.1007891,8.8230991,7,0,0.78113425,13,0,-0.80048436,-0.39879787,0.011620632,3.3034897,-0.92876363,-0.32740331,0.040603459,3.3463051,-0.5368529,-0.21095569,0.15412326,3.5272899,20.280001,6.7680135,2.734843,18.783539,6.2493963,2.5195389,4.3476214,5,2,1,0,3.3499999,-4.1070399,10.128359,1,1,20,1,4,2,0,4.0549998,-4.0560002,2.191431,-2.191431,0.13496101,0.17862546,81.042336,30.497244,17.262501,8.458519,20.648346,14.708499,0,68.016373,81.540749,0,0,0,29.637598,15.535081,0.78078091,0.53009737,0.12296997,0.21921907,0.46990266,0.096249111,286.81772,194.7298,45.17268,80.529526,172.61745,35.356846,0.46153846,0.85714287,4.0549998,-4.0560002,0.16251542,0.16765286,0.57750911,0.30959231,0.24287121,0.42249089,0.69040769,0.17961967,212.14638,113.72787,89.218071,155.20087,253.61937,65.982796,7,1,4,0.16251542,0.16765286,0.37037036,2.7356999,50.770454,13.433075,65.19297,21.241291,13.232388,3.185575,0,52.929554,94.342026,105.80067,9.9767599,58.724319,50.770454,13.232388,9.6542244,0,147.27158,34.674366,105.80067,83.830002,0.41024774,5.9068904,3.2526155,9.2361145,367.34723,505.54047,27.133842,0,0,0,232.15948,50.040455,54.267685,394.89499,1611,60,158,0.14422202,0.13658513,0.3,0,0,0 63,ClC[C@H](O)Cn1c(ncc1[N+](=O)[O-])C,Ornidazole,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,26.87393,1,0,0,1,2,0,5,0,24,1,3,14,7,47.658558,1.9857733,0,0,7,1,0,10,0,3,3,0,0,2.5476799,-2.4876058,-0.42279494,0.41489467,2.5643873,-2.5751534,-0.32957882,0.47345531,2.5184057,-2.2773452,-0.14246716,0.65999782,2.7680786,15.90807,4,0.2857143,5,24,1,14,4,4,0.2857143,18,0,10.715178,8.3081589,4.5689139,4.8533711,6.5577493,4.4991565,1.6051717,1.8020952,1,0,0.91193432,7,0,-0.80667168,-0.38396353,-0.006877102,2.338788,-0.90097123,-0.29548484,0.089870282,2.3366537,-0.51534343,-0.14235702,0.23082286,2.5403755,12.071428,5.1855955,2.994329,10.47719,4.4478807,2.5451953,3.3286638,6,1,1,0,0.68400002,-1.5396301,5.0429225,1,1,5,1,1,4,0,2.648,-2.6470001,1.7061116,-1.7061116,0.17647594,0.22982198,40.074608,41.905933,4.2653861,16.745916,21.514736,0,11.190562,0,4.0280342,35.264523,0,0,0,41.698589,0.65663171,0.373768,0.19243583,0.34336829,0.62623203,0.15093248,142.28439,80.991142,41.698589,74.403885,135.69714,32.705299,0.42857143,0.75,2.648,-2.6470001,0.36253777,0.25689459,0.44424734,0.40682253,0.35517892,0.55575269,0.5931775,0.20057374,96.263191,88.153671,76.963112,120.42509,128.53461,43.461979,4,1,1,0.36253777,0.25689459,1,0.96582001,25.385227,25.770239,6.4686494,70.118446,2.3279202,0,0,17.214357,0,93.242157,5.0550199,7.0856161,44.069847,50.935009,8.7965698,2.3279202,35.653934,19.183437,72.474655,83.870003,0.59167278,4.8073549,2.6355395,7.3261395,216.68828,240.83752,5.6825762,0,0,0,130.19566,56.312172,19.249496,219.62799,302,18,66,0.064181939,0.061645545,0.0,0,0,0 64,Cl[C@@]12C(C3CC(C)[C@](O)(C(=O)CCl)[C@]3(CC1O)C)CCC1=CC(=O)C=C[C@@]12C,Mometasone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,64.958206,0,0,3,3,4,0,0,0,56,2,6,28,22,82.498444,1.4731865,0,0,22,2,0,28,0,0,4,0,0,1.7703513,-2.9083004,-0.49645001,0.48038849,2.9923065,-2.9192841,-0.42251539,0.52889919,3.0004425,-2.6656673,-0.31345654,0.66822594,3.2307358,33.365795,2,0.064516127,0,59,4,31,5,2,0.064516127,55,0,20.698307,18.055696,14.076985,14.698306,12.963233,11.005856,8.7470713,9.5240755,8,4,0.79842436,12,0,-0.79431552,-0.37276852,0.012251322,3.3636267,-0.9420687,-0.31784534,0.031843077,3.401233,-0.5378589,-0.20665218,0.19009714,3.5943921,21.240376,6.4976859,2.3951247,20.758472,6.3447089,2.3372812,4.7038021,4,2,1,0,3.8380001,-4.5885401,10.866947,1,1,20,1,4,2,0,3.915,-3.9159999,2.0888934,-2.0888934,0.10090239,0.18669854,85.307716,41.509766,0,16.917038,20.648346,0,0,59.31506,70.706474,59.163895,0,0,27.133842,15.535081,0.84020364,0.58514029,0.1076853,0.15979636,0.41485974,0.052111071,332.91995,231.85435,42.668922,63.317268,164.38287,20.648346,0.5,1,3.915,-3.9159999,0.13818647,0.17364658,0.57152158,0.355358,0.29350162,0.42847839,0.644642,0.1349768,226.45813,140.80606,116.29626,169.7791,255.43115,53.482834,6,1,4,0.13818647,0.17364658,0.2857143,3.4115,50.770454,11.375222,54.193081,19.183437,13.232388,3.185575,0,52.929554,75.473625,178.27533,10.83236,47.724434,50.770454,13.232388,9.6542244,0,128.40317,30.558659,178.27533,74.599998,0.39893496,5.9541965,3.152231,9.3609161,396.23721,535.26422,27.133842,0,0,0,293.46109,16.917038,54.267685,427.36798,1670,70,168,0.19171511,0.24060047,0.1,3,0,0 65,Cl[C@@]12C(C3CC(C)[C@](O)(C(=O)CO)[C@]3(CC1O)C)CCC1=CC(=O)C=C[C@@]12C,Beclomethasone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,64.246994,0,0,2,3,5,0,0,0,57,3,8,28,21,81.876144,1.4364237,0,0,22,1,0,29,0,0,5,0,0,1.7703513,-2.908304,-0.51488245,0.55287385,2.9927733,-2.9200363,-0.46180663,0.51544863,3.0002849,-2.6657839,-0.3611711,0.70289284,3.2306266,34.039001,2,0.064516127,0,60,4,31,6,2,0.064516127,56,0,20.698307,17.369017,14.076985,14.698306,12.963233,10.5203,8.7470713,9.5240755,8,4,0.77472222,12,0,-0.79431409,-0.40044883,0.033782534,3.3703346,-0.94861662,-0.34010479,0.00078959233,3.4026997,-0.53786021,-0.22266486,0.17857756,3.5986094,21.240376,6.4976859,2.3951247,19.729017,6.0182219,2.2139132,4.2404861,5,3,1,0,2.5899999,-3.6207199,10.526465,1,1,20,1,4,2,0,4.3049998,-4.3060002,2.3577662,-2.3577662,0.089396089,0.165408,85.307716,30.497244,14.951293,16.917038,30.972517,0,0,59.31506,70.706474,29.581947,0,0,27.133842,23.30262,0.79055321,0.54038495,0.12976153,0.20944677,0.45961502,0.079685241,307.27679,210.03995,50.436462,81.408981,178.64581,30.972517,0.5,1,4.3049998,-4.3060002,0.12566783,0.15791918,0.58262521,0.30613846,0.2430803,0.41737476,0.69386154,0.17429447,226.45813,118.99166,94.48185,162.22763,269.69409,67.745781,6,1,4,0.12566783,0.15791918,0.32142857,2.165,76.155678,11.375222,54.193081,20.926258,13.232388,3.185575,0,52.929554,75.473625,139.12669,10.46894,47.724434,76.155678,13.232388,9.6542244,0,128.40317,32.301479,139.12669,94.830002,0.39893496,5.9541965,3.152231,9.3609161,388.68576,527.83051,27.133842,0,0,0,267.8179,16.917038,67.834602,408.922,1670,70,168,0.14466828,0.20519336,0.1,0,0,0 66,Cl[C@@]12C(C3CC(C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@]3(CC1O)C)CCC1=CC(=O)C=C[C@@]12C,Beclomethasone Dipropionate,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,81.745338,0,0,3,5,5,0,0,0,73,1,6,36,25,104.85,1.4363014,0,0,28,1,0,37,0,0,7,0,0,1.7454476,-2.9080434,-0.48981422,0.37261069,2.9964151,-2.9192445,-0.41779029,0.49560484,3.0024107,-2.6659431,-0.28152108,0.61036253,3.2326944,48.532658,6,0.15384616,0,76,6,39,4,8,0.20512821,70,0,26.681435,22.521795,18.491199,19.26722,16.811586,13.411081,10.868392,11.754786,8,4,0.76507813,15,0,-0.79425204,-0.38264462,0.00046373816,3.4569271,-0.9335683,-0.31286398,-0.0084664822,3.4859827,-0.53786117,-0.21474098,0.15108952,3.6832461,28.994083,10.194003,4.1393228,25.991615,9.1087561,3.6902535,6.5764246,7,1,1,1,4.7179999,-5.2603998,13.556963,1,1,20,1,4,6,1,4.9450002,-4.9460001,2.8390033,-2.8390033,0.092576727,0.13736981,145.36421,30.497244,14.951293,16.917038,10.324173,29.416998,0,59.31506,108.20183,29.581947,0,0,56.771439,10.271297,0.79127973,0.51629221,0.13104202,0.20872027,0.48370776,0.077678263,404.82861,264.14157,67.042732,106.78391,247.47095,39.741173,0.46666667,0.875,4.9450002,-4.9460001,0.13326593,0.13748483,0.63331127,0.26504028,0.21713331,0.36668876,0.73495972,0.14955543,324.00998,135.59793,111.08813,187.60255,376.01459,76.514435,8,1,4,0.13326593,0.13748483,0.47222221,4.0868001,25.385227,26.86615,123.91729,20.926258,13.232388,3.185575,0,52.929554,113.21043,205.77872,13.30178,117.44864,25.385227,13.232388,9.6542244,0,166.13998,47.792408,205.77872,106.97,0.3281796,6.2854023,3.5036938,10.087401,511.61252,681.04156,54.267685,0,0,0,358.2518,51.341549,67.834602,521.04999,3474,82,204,0.13683084,0.55517447,1.0,4,4,0 67,Cl[C@@]12C(C3CC(C)[C@](OC(=O)c4occc4)(C(=O)CCl)[C@]3(CC1O)C)CCC1=CC(=O)C=C[C@@]12C,Mometasone Furoate,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/3,LiuZ_Pfizer Ekins Rodgers,Negative,0,76.695793,0,0,3,4,4,0,5,0,65,1,5,35,24,98.355453,1.5131608,0,0,27,2,0,30,0,0,6,0,0,1.5392905,-2.9078791,-0.51491362,0.48196635,2.9956677,-2.9183207,-0.43854231,0.53413999,3.0023255,-2.6656873,-0.3192482,0.66844243,3.232408,40.342209,4,0.1025641,5,69,5,39,4,5,0.12820514,59,0,25.38854,21.565279,16.809036,17.974327,16.452215,13.039789,9.9524136,11.265657,8,4,0.80756557,14,0,-0.82790482,-0.39650735,0.012280871,3.4224272,-0.9296363,-0.29886138,0.083755337,3.4588535,-0.53785908,-0.21126524,0.19057196,3.653012,26.60092,9.0395508,3.4816,24.281376,8.2284012,3.1628172,5.7084827,6,1,1,1,4.8039999,-6.71872,13.26704,1,1,25,0,5,4,3,4.8249998,-4.8260002,2.7485116,-2.7485116,0.12015848,0.1664606,85.307716,68.545418,4.2653861,25.375559,10.324173,0,14.708499,83.824867,70.706474,59.163895,0,0,43.204517,10.271297,0.83496141,0.56164026,0.11241551,0.16503857,0.43835971,0.052623056,397.18933,267.17105,53.475815,78.508484,208.52676,25.032671,0.5,1,4.8249998,-4.8260002,0.16683938,0.14090344,0.61116004,0.40914136,0.26719305,0.38883996,0.59085864,0.12164689,290.72751,194.62766,127.10315,184.97031,281.07016,57.867161,7,1,5,0.16683938,0.14090344,0.42857143,4.8692002,25.385227,19.120686,65.19297,19.183437,42.543427,12.692922,0,108.12235,75.473625,178.27533,13.02283,92.09388,25.385227,13.232388,15.103045,0,183.59598,38.304123,178.27533,93.809998,0.34185782,6.2854023,3.4397137,10.006149,475.69781,645.69,40.700764,0,0,0,325.07806,67.150047,54.267685,521.43701,3148,81,206,0.56189483,0.78257298,0.9,4,4,0 68,Cl[C@H]1[C@@H]2[C@@H]([C@]3(C(=CC(=O)C=C3)C1)C)[C@@H](O)C[C@@]1([C@@H]2C[C@H](C)[C@]1(O)C(=O)CO)C,Alclometasone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/3,Zhu liuZ_SIDER Rodgers,Negative,0,64.246994,0,0,2,3,5,0,0,0,57,3,8,28,21,81.876144,1.4364237,0,0,22,1,0,29,0,0,5,0,0,1.7552866,-2.913877,-0.51595604,0.55627626,2.9888356,-2.9138355,-0.46764478,0.50201684,2.9977248,-2.6712079,-0.37664115,0.68489385,3.2268293,34.039001,2,0.064516127,0,60,4,31,6,2,0.064516127,56,0,20.645901,17.31661,14.02458,14.6459,13.001908,10.569331,8.708396,9.4854002,9,0,0.77472222,12,0,-0.79944181,-0.39974418,0.042790797,3.3686316,-0.94812173,-0.34559178,0.011478104,3.3976183,-0.53774744,-0.22017923,0.17066643,3.5952878,21.240376,6.75,2.640625,19.729017,6.2519178,2.4408393,4.4051499,5,3,1,0,2.369,-3.49528,10.535296,1,1,20,1,4,2,0,4.3049998,-4.3060002,2.3099787,-2.3099787,0.091245458,0.16945818,86.273872,30.497244,14.951293,16.917038,30.972517,0,0,50.613747,70.706474,29.581947,0,0,27.133842,23.30262,0.78630042,0.52851635,0.13239633,0.21369956,0.47148362,0.081303239,299.54163,201.33864,50.436462,81.408981,179.61197,30.972517,0.5,1,4.3049998,-4.3060002,0.12566783,0.15791918,0.57161433,0.31235456,0.24801601,0.4283857,0.68764544,0.18036968,217.75682,118.99166,94.48185,163.19379,261.95895,68.711937,6,1,4,0.12566783,0.15791918,0.39285713,2.0209,76.155678,11.375222,58.918911,20.926258,17.643185,3.185575,0,52.929554,56.605217,139.12669,10.46194,47.724434,76.155678,17.643185,14.380052,0,109.53477,32.301479,139.12669,94.830002,0.39893496,5.9541965,3.1576121,9.3636408,380.95059,527.83051,27.133842,0,0,0,258.7377,16.917038,67.834602,408.922,1682,66,166,0.25285491,0.19928871,0.1,0,0,0 69,Cl\C(=C(/c1ccc(OC)cc1)\c1ccc(OC)cc1)\c1ccc(OC)cc1,Chlorotrianisene,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.068653,0,0,2,3,3,0,18,0,48,0,3,27,24,67.042725,1.3967234,0,0,23,1,0,21,0,0,3,0,0,1.6611953,-2.3099141,-0.64203453,0.6758973,2.2716312,-2.2520871,-0.53807992,0.80591482,2.4529603,-1.9945935,-0.44009721,0.85431087,2.6103196,29.125347,6,0.20689656,18,50,1,29,2,6,0.20689656,31,0,19.225405,16.286842,13.928204,16.104084,13.155728,8.868166,6.4641018,9.2323132,0,0,0.72824007,13,0,-0.78980058,-0.40238136,0.017248498,2.5509858,-0.88714212,-0.28193223,0.16445385,2.7298677,-0.48393351,-0.20490201,0.19305076,2.8676667,21.702734,10.683761,5.5384617,16.819929,8.1933641,4.2143002,5.1041408,3,0,1,1,6.8200002,-6.3916202,11.044952,0,1,19,1,3,6,1,3.082,-3.086,1.6577216,-1.6577216,0.045755409,0.20987356,77.201515,119.46841,0,0,0,0,0,80.155045,103.11137,0,0,0,0,7.5112681,0.98061347,0.49239609,0.019386539,0.019386539,0.50760394,0,379.93634,190.77768,7.5112681,7.5112681,196.66992,0,0.46153846,0.85714287,3.082,-3.086,0.0908501,0.117628,0.78705704,0.48099563,0.019386539,0.21294296,0.5190044,0.19355643,304.94336,186.3606,7.5112681,82.504242,201.08701,74.992973,7,0,3,0.0908501,0.117628,1,5.6850901,32.999664,0,0,3.185575,9.5567245,106.1516,0,215.21881,0,54.878929,10.9689,0,32.999664,3.185575,25.287008,3.5006065,211.71822,0,145.30025,27.690001,0.40063059,5.8579812,3.446279,9.236784,387.4476,523.00195,7.5112681,0,0,0,364.98865,0,7.5112681,380.871,1870,43,136,0.76228654,0.026631253,0.7,0,0,0 70,Cl\C(\Cl)=C\C1C(C)(C)C1C(OCc1cc(Oc2ccccc2)ccc1)=O,Permethrin ,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/5,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,57.061859,0,0,2,3,1,0,12,0,46,0,1,26,21,68.651733,1.492429,0,0,21,2,0,20,0,0,3,0,0,1.3992646,-2.4684293,-0.64360768,0.63656932,2.8988717,-2.3869653,-0.49873239,0.74128556,2.9234695,-2.2295868,-0.45777562,0.78287423,3.1336191,27.494141,6,0.21428572,12,48,2,28,4,7,0.25,34,0,18.733841,16.127842,12.63531,14.319627,12.375048,9.1460361,6.9069715,8.918252,2,2,0.78522301,15,0,-0.7645312,-0.40558714,0.062656112,2.579668,-0.84548301,-0.26326945,0.16445385,2.6860924,-0.50986302,-0.19812118,0.19305076,2.832207,20.727041,9,5.0934258,17.899656,7.7243614,4.352191,5.3178234,3,0,1,1,6.0953598,-6.6012201,10.546975,0,1,16,1,3,6,1,3.4779999,-3.4790001,1.6439159,-1.6439159,0.16223136,0.18872418,34.123089,83.052963,6.8309531,0,0,14.708499,0,63.483059,157.93376,0,0,0,13.566921,5.0075121,0.91211426,0.63371265,0.049047004,0.08788576,0.36628738,0.038838755,345.42383,239.99126,18.574432,33.282932,138.7155,14.708499,0.46666667,0.875,3.4779999,-3.4790001,0.20701553,0.16384019,0.86120814,0.53470367,0.042435676,0.13879187,0.4652963,0.096356206,326.14536,202.49591,16.070677,52.561424,176.21086,36.490746,8,1,3,0.20701553,0.16384019,1,6.3797002,10.999887,7.7454643,34.862103,0,12.007167,3.8156381,0,176.43184,0,176.36243,10.3509,34.862103,10.999887,8.8215923,17.48807,0,197.35811,7.7454643,144.94931,35.529999,0.41210872,5.8073549,3.6983342,9.0788803,378.70676,498.32211,13.566921,0,0,0,321.66687,26.546965,13.566921,391.29398,1945,34,136,0.076582886,0.26210999,0.8,0,0,0 71,Cl\C(\Cl)=C\Cl,Trichloroethylene,,,1,Fourches,,,,,,,,,,,,1,Ekins,,,,,,,2/2,Fourches Ekins,Positive,1,10.726793,1,1,0,0,0,0,0,0,6,0,0,5,4,8.7548876,1.4591479,0,0,2,3,0,1,0,0,0,0,0,2.7058988,-1.7807581,-0.41390207,0.36681429,1.8462247,-1.5330205,0.020955961,0.97158885,2.1458564,-1.4299558,-0.00076634344,0.90384215,2.2175539,2.3532071,0,0,0,5,1,4,2,0,0,4,0,4.2844572,4.4790306,1.0773503,1.2844571,2.2700555,2.0772221,0.28867513,0.40824831,0,0,1.2546631,3,0,-0.63343602,-0.31449017,-0.024211844,1.2539239,-0.46592426,0.087290101,0.61864996,1.6075017,-0.32906786,0.095509045,0.530285,1.6458215,5,2.25,4,9.9585409,5.3862576,12.331738,10.727854,0,0,1,0,2.2883601,-2.2804599,2.4670541,0,1,1,1,0,0,0,0.43000001,-0.43000001,0.22871538,-0.22871538,0.51400506,0.391545,14.566111,4.2653861,6.8309531,0,0,0,0,0,88.745842,0,0,0,0,0,1,0.77569413,0,0,0.22430585,0,114.40829,88.745842,0,0,25.662451,0,0.33333334,0.5,0.43000001,-0.43000001,0.6511628,0.3255814,0.94029319,0.90301108,0,0.059706803,0.096988946,0.059706803,107.57734,103.31195,0,6.8309531,11.096339,6.8309531,2,1,0,0.6511628,0.3255814,1,2.5016999,0,0,0,0,0,3.8156381,0,17.958216,0,117.44593,2.5641999,0,0,0,3.8156381,0,17.958216,0,117.44593,0,0.90438145,3,1.5219281,4.1971598,114.40829,104.72054,0,0,0,0,106.86554,6.8309531,0,131.38899,18,2,16,0.41721693,0.00059326546,0.0,0,0,1 72,Cl\C=C\Cl,Dichloroethylene,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,9.2135859,1,1,0,0,0,0,0,0,6,0,0,4,4,9.5097752,1.5849625,0,0,2,2,0,2,0,0,0,0,0,2.1664503,-1.8060626,-0.37581816,0.36618137,1.8195082,-1.5798905,-0.032090377,0.77268237,2.0869634,-1.474269,-0.045401569,0.73800743,2.1723692,3.0264139,0,0,0,5,1,3,2,0,0,4,0,3.4142137,3.4224873,1.1547005,1.4142135,1.9142135,1.6426407,0.33333334,0.5,0,0,1.0921471,3,0,-0.66844386,-0.28375477,-0.016090706,1.2334495,-0.48820463,-0.0074465666,0.44176519,1.538255,-0.35369626,0.010623434,0.39546657,1.5936313,4,3,4,6.8925638,6.4196711,11.614971,11.061998,0,0,1,0,1.202,-1.1604199,2.0706477,0,1,1,1,0,0,0,0.30000001,-0.30000001,0.18214257,-0.18214257,0.41420853,0.5,29.132221,8.5307722,0,0,0,0,0,0,59.163895,0,0,0,0,0,1,0.61102754,0,0,0.38897246,0,96.826889,59.163895,0,0,37.662994,0,0.33333334,0.5,0.30000001,-0.30000001,0.5,0.46666667,1,0.91189665,0,0,0.088103339,0,96.826889,88.296112,0,0,8.5307722,0,2,0,0,0.5,0.46666667,1,1.9352,0,0,0,0,0,0,0,35.916431,0,78.297287,2.0846,0,0,0,0,0,35.916431,0,78.297287,0,0.95443398,2.5849626,1.4591479,3.4464393,96.826889,88.764603,0,0,0,0,95.403297,0,0,96.944,10,1,10,0.42958105,0.00084249751,0.0,0,0,1 73,Cl\C=C\[C@@](O)(CC)C#C,Ethchlorvynol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,21.303137,1,1,0,0,1,0,0,0,18,1,2,9,8,26.87784,1.4932134,0,0,7,1,0,9,0,0,1,0,0,3.6649978,-2.5080817,-0.55973166,0.61563504,2.5145102,-2.5053999,-0.53683668,0.5609498,2.5580935,-2.2745624,-0.3623645,0.80538976,2.7485826,10.258863,2,0.25,0,17,1,8,5,3,0.375,15,1,7.3284273,6.0202646,4.4391575,5.3284273,4.1819806,3.0996041,2.2213438,2.9748738,1,0,0.75441366,5,0,-0.7682544,-0.35277149,0.061668504,2.0683937,-0.87873483,-0.28630617,0.15305844,2.1313477,-0.52033985,-0.1627508,0.25487635,2.3155286,9,3.9200001,2.8800001,8.2296686,3.5399356,2.5695379,3.2369442,1,1,1,0,1.822,-1.87348,3.9346874,0,1,2,1,0,3,0,1.495,-1.495,0.75064254,-0.75064254,0.28204614,0.49689147,35.89304,8.5307722,4.2653861,0,10.324173,0,0,20.956217,64.138123,25.854858,0,0,0,7.7675405,0.89820683,0.66796076,0.043704133,0.10179318,0.33203924,0.058089048,159.6384,118.71674,7.7675405,18.091713,59.013371,10.324173,0.40000001,0.66666669,1.495,-1.495,0.41337794,0.45484951,0.82925451,0.59547514,0.11265646,0.17074551,0.40452489,0.058089048,147.38348,105.83385,20.022444,30.346617,71.896248,10.324173,3,0,0,0.41337794,0.45484951,0.11111111,1.513208,25.385227,0,0,17.030573,31.488184,0,0,35.601398,18.868406,72.474655,3.9066801,0,25.385227,0,17.030573,0,54.469807,31.488184,72.474655,20.23,0.71696228,4,2.17136,6.0152125,177.7301,191.67336,0,0,0,0,153.94403,0,13.566921,144.601,92,10,36,0.43031904,0.0024290567,0.0,0,0,0 74,Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)C(CC)=C,Etacrynic Acid,0,Zhu LD,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,0,1,Chen,1/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Negative,0,38.449516,0,0,3,4,4,0,6,0,31,2,6,19,13,52.454819,1.692091,0,0,13,2,0,12,0,0,4,0,0,2.5738518,-2.4114113,-0.58148897,0.49634969,2.4002433,-2.4026496,-0.44118223,0.65727121,2.5277956,-2.1586814,-0.30719596,0.73088056,2.6760573,17.790483,6,0.31578946,6,31,3,19,3,6,0.31578946,22,0,14.576985,11.715766,7.776021,8.8698788,8.8791161,6.1869984,3.9284506,5.0841169,0,0,0.87253499,11,0,-0.76559895,-0.41073805,0.045085575,2.3065286,-0.94295543,-0.31727117,0.19295956,2.4461639,-0.5120824,-0.18593241,0.22990647,2.598932,17.052631,7.6952662,4.5,15.098949,6.7648678,3.9338264,5.3759155,4,1,1,0,3.4530001,-4.2329898,7.3985314,0,1,7,1,1,6,0,3.2290001,-3.2309999,1.6371419,-1.6371419,0.17473941,0.20352693,23.535469,43.090328,14.951293,8.458519,10.324173,14.708499,0,35.419662,100.21284,0,0,0,27.133842,10.271297,0.78328174,0.60060424,0.12983119,0.21671824,0.39939576,0.086887047,225.66811,173.03764,37.40514,62.437809,115.06828,25.032671,0.45454547,0.83333331,3.2290001,-3.2309999,0.20408796,0.20117611,0.62462109,0.50533026,0.20723769,0.37537894,0.49466971,0.16814123,179.95703,145.58865,59.706406,108.14889,142.51727,48.442486,6,1,1,0.20408796,0.20117611,1,3.6057,10.999887,13.433075,23.862217,46.311485,27.047791,3.185575,7.0012131,35.286369,18.868406,148.96753,7.3354301,47.724434,10.999887,25.385227,18.615791,0,54.154774,34.359333,143.72409,63.599998,0.48546076,5.2479277,3.1837449,8.1862621,288.10593,347.4256,16.070677,0,0,0,209.37984,23.167019,43.204517,303.14099,744,29,90,0.050145622,0.060731411,0.0,0,0,0 75,Clc1c(Cl)c(OCC(O)=O)ccc1C(=O)c1sccc1,Ticrynafen,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/6,Zhu Fourches LiuR LiuZ_Pfizer Ekins Chen,Positive,1,38.682343,0,0,3,4,4,0,11,0,28,2,6,20,14,52.500221,1.8750079,0,0,13,2,0,8,0,0,4,0,1,1.8941129,-2.2529225,-0.60606664,0.67692739,2.3224342,-2.4023602,-0.48359746,0.8459118,2.4223766,-2.0008402,-0.40099299,0.97277629,2.5976424,15.697656,5,0.23809524,11,29,2,21,2,5,0.23809524,16,0,14.698306,12.258348,7.0938582,8.2840929,9.5029078,7.047606,3.4695787,4.7996597,0,0,0.94618529,11,0,-0.76264018,-0.41074777,0.11066124,2.2517741,-0.94295424,-0.31779671,0.29047433,2.4124489,-0.46852565,-0.19787042,0.35663971,2.5731673,16.371881,7.3198571,4.0233746,15.161899,6.7501225,3.6987064,5.1172338,4,1,1,0,3.5899999,-4.77916,7.9443135,0,1,11,1,2,5,0,3.3410001,-3.342,1.7253017,-1.7253017,0.16581054,0.19312707,6.4739256,43.090328,14.951293,28.219137,10.324173,14.708499,0,28.694408,83.673698,14.230966,0,0,27.133842,10.271297,0.77840984,0.58204669,0.13274987,0.22159018,0.41795328,0.088840306,219.33376,164.00421,37.40514,62.437809,117.76736,25.032671,0.45454547,0.83333331,3.3410001,-3.342,0.19724633,0.19449432,0.69532901,0.65217662,0.13274987,0.30467099,0.34782338,0.17192112,195.92395,183.76483,37.40514,85.847626,98.006737,48.442486,6,1,2,0.19724633,0.19449432,1,3.7493,10.999887,13.433075,23.862217,46.311485,28.406193,0,7.0012131,86.388748,0,114.81841,7.7344298,47.724434,10.999887,25.385227,16.788618,0,86.388748,34.359333,109.57497,63.599998,0.48464775,5.3923173,3.2315567,8.3317661,281.77158,350.01071,16.070677,0,0,0,205.89267,23.167019,43.204517,331.17499,851,29,100,0.02262176,0.050781071,0.0,0,0,1 76,Clc1c(N2CCN(CC2)CCCCOc2cc3NC(=O)CCc3cc2)cccc1Cl,Aripiprazole,0,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,6,1,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,67.747414,0,0,2,3,3,0,12,0,57,1,4,30,24,91.295959,1.6016834,0,0,23,2,0,27,0,3,2,0,0,1.0625869,-2.7748227,-0.57348496,0.5247646,2.6779416,-2.8834631,-0.45726055,0.66251558,2.6427305,-2.4866726,-0.31851333,0.73468894,2.9606364,37.85059,7,0.21212122,12,60,1,33,5,7,0.21212122,47,0,20.924074,18.51388,14.03517,15.355161,14.597357,11.32472,7.1891575,8.7659864,0,0,0.77227074,18,0,-0.85450834,-0.4108431,0.027482498,2.747231,-0.99896419,-0.33069906,0.16856527,2.8001449,-0.52570415,-0.1846987,0.22575636,3.0107307,23.168043,11.227654,6.2925091,20.246986,9.7643719,5.4535723,6.5899701,5,1,1,0,4.178,-5.34374,12.175571,0,1,23,1,4,9,1,4.5250001,-4.526,2.0199027,-2.0199027,0.11166482,0.17061514,151.64667,66.572395,0,8.6190128,12.949531,0,0,90.524422,83.673698,0,0,0,13.566921,2.6406472,0.93222326,0.44260496,0.037675083,0.06777674,0.55739504,0.030101657,401.03619,190.40569,16.207567,29.157099,239.7876,12.949531,0.5,1,4.5250001,-4.526,0.12574586,0.18515246,0.72410303,0.35125938,0.037675083,0.27589697,0.64874065,0.2382219,311.50427,151.10942,16.207567,118.68903,279.08386,102.48146,9,0,4,0.12574586,0.18515246,1,4.8592701,14.124202,26.393848,23.862217,113.12415,3.185575,18.868406,7.0012131,105.85911,56.605217,89.054214,12.32367,23.862217,14.124202,3.1243138,15.430216,23.524246,181.33273,118.38293,78.297287,44.810001,0.37824166,6.044394,4.0210919,9.4500141,430.1933,580.61761,16.070677,0,0,5.6825762,373.91049,12.949531,21.753254,448.39398,3204,46,156,0.62769866,0.76940882,0.8,0,0,0 77,Clc1c(NC(=O)C(O)=O)cc(cc1NC(=O)C(O)=O)C#N,Lodoxamide,0,Zhu LD,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,1/3,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,33.65276,0,0,3,5,7,0,6,0,27,6,13,21,7,54.553776,2.0205102,0,0,11,1,0,6,0,3,6,0,0,2.7203658,-2.2681477,-0.69722307,0.74341857,2.2941537,-2.3739886,-0.68057024,0.70324558,2.4143994,-1.9161068,-0.49242094,0.89440852,2.6238098,12.791242,4,0.19047619,6,27,4,21,1,7,0.33333334,16,1,16.154337,10.763227,5.6547008,6.7401223,9.7561264,5.4589643,2.4047005,3.3745749,0,0,0.96689594,10,0,-0.79971594,-0.50454187,0.21217942,2.242723,-1.0165724,-0.45347711,0.20383056,2.3319967,-0.40134743,-0.23513193,0.31700838,2.5502472,19.047619,8.5850182,5.6055365,13.187305,5.8240986,3.7435763,3.6573412,9,4,1,0,-0.43200001,-2.8659599,6.8859234,0,1,6,1,1,5,1,5.7080002,-5.7080002,2.6201952,-2.6201952,0.1332414,0.12361138,0,48.957668,0,17.238026,20.648346,0,55.316059,24.509808,29.581947,0,17.742489,0,54.267685,15.808863,0.48589963,0.49956119,0.24668683,0.51410037,0.50043881,0.26741356,138.02994,141.9108,70.076546,146.04095,142.1601,75.964409,0.5,1,5.7080002,-5.7080002,0.12613875,0.11387526,0.29130024,0.49956119,0.30914479,0.70869976,0.50043881,0.39955497,82.749916,141.9108,87.819038,201.32097,142.1601,113.50194,5,0,1,0.12613875,0.11387526,1,0.257884,0,62.029995,95.448868,98.431557,3.185575,0,3.5006065,35.286369,0,44.66214,6.8698001,95.448868,31.059357,50.770454,23.287928,41.534996,35.286369,26.008495,39.148643,156.59,0.45371634,5.3923173,3.15066,8.5113773,284.07089,322.30664,44.876331,0,0,11.365152,81.326324,75.61557,110.50917,311.63699,946,31,100,0.26399687,0.030021304,0.0,0,0,0 78,Clc1c(Nc2ccccc2C(O)=O)c(Cl)ccc1C,Meclofenamic acid,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,2/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,39.038723,0,0,1,1,2,0,12,0,30,3,5,19,15,51.850002,1.7283334,0,0,14,2,0,11,0,1,2,0,0,2.0172591,-2.3190198,-0.61289638,0.64841354,2.2886481,-2.2110872,-0.46271181,0.78272825,2.4805098,-1.9939626,-0.40965176,0.84564668,2.6312542,14.483277,3,0.15000001,12,31,1,20,2,3,0.15000001,18,0,13.991199,11.58735,7.9641018,9.2840929,9.0029078,6.2996583,4.2380338,5.8770099,0,0,0.84469801,8,0,-0.79140955,-0.42043331,0.089093491,2.3407919,-0.89542359,-0.25308463,0.24359867,2.527513,-0.47879535,-0.20165528,0.27986431,2.6656604,15.39,6.6352043,3.5555556,13.121948,5.6040092,2.9808435,3.8702905,3,2,1,0,4.4390001,-4.6036501,7.6938066,0,1,12,1,2,3,1,3.2179999,-3.2179999,1.3834652,-1.3834652,0.21161535,0.23668917,19.495708,43.539898,8.6190128,0,10.324173,14.708499,0,57.720928,95.928604,0,0,0,13.703812,7.7675405,0.82890868,0.64428115,0.078994505,0.17109133,0.35571885,0.092096828,225.30415,175.12088,21.471352,46.504025,96.687294,25.032671,0.5,1,3.2179999,-3.2179999,0.19701678,0.20198882,0.79719877,0.57530725,0.078994505,0.20280124,0.42469278,0.12380674,216.68515,156.37321,21.471352,55.123035,115.43497,33.651684,4,0,2,0.19701678,0.20198882,1,4.7436199,0,25.756214,0,25.385227,30.233366,0,7.0012131,105.85911,0,117.1368,7.7883,23.862217,0,25.385227,13.372363,23.524246,105.85911,7.7454643,111.62331,49.330002,0.5023343,5.321928,2.9083142,8.2244778,271.80817,350.6022,0,0,0,5.6825762,210.27899,14.708499,32.816418,296.15298,682,30,96,0.4280504,0.054387897,0.0,0,0,0 79,Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)(C)c2ccccc2)c1Cl,Indacrinone,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,48.583103,0,0,3,4,4,0,12,0,38,2,6,24,18,61.059628,1.6068323,0,0,18,2,0,14,0,0,4,0,0,1.7402196,-2.5221474,-0.58682483,0.56792617,2.6486127,-2.5325809,-0.48073426,0.77166253,2.6562338,-2.2735524,-0.37383369,0.8248359,2.916296,19.976898,4,0.15384616,12,40,2,26,3,4,0.15384616,26,0,17.482763,14.318061,10.378315,11.775657,11.34206,8.0572414,5.7986941,7.54706,1,1,0.84937775,12,0,-0.75714236,-0.40187719,0.072694607,2.6646886,-0.94297254,-0.29124689,0.16368458,2.7618423,-0.5081895,-0.20704332,0.21922554,2.9490738,18.781065,7.3188691,3.4855967,15.924191,6.1585059,2.9169464,4.0862179,4,1,1,0,4.954,-5.2941599,9.2524452,0,1,16,1,3,4,0,3.6930001,-3.6949999,1.8269424,-1.8269424,0.1565858,0.1823778,23.535469,51.621101,14.951293,8.458519,10.324173,14.708499,0,44.120975,120.43842,0,0,0,27.133842,10.271297,0.80821621,0.62035358,0.1148935,0.19178377,0.37964645,0.076890267,263.12576,201.96452,37.40514,62.437809,123.59905,25.032671,0.5,1,3.6930001,-3.6949999,0.17844571,0.17591339,0.73631072,0.53604132,0.1148935,0.26368928,0.46395868,0.14879577,239.71596,174.51553,37.40514,85.847626,151.04805,48.442486,6,1,3,0.17844571,0.17591339,0.41666666,4.15347,10.999887,13.433075,23.862217,46.311485,33.418941,18.868406,7.0012131,105.85911,0,116.86673,9.1421299,47.724434,10.999887,25.385227,21.801367,0,124.72751,34.359333,111.62331,63.599998,0.43739632,5.7004399,3.280513,8.8826914,325.56357,429.97592,16.070677,0,0,0,245.41391,23.167019,43.204517,365.21201,1284,43,130,0.066645451,0.12613672,0.1,1,0,1 80,Clc1c(S(=O)(=O)N)cc(S(=O)(=O)N)cc1Cl,Diclofenamide,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,30.128757,0,0,2,3,4,0,6,0,22,2,6,16,8,53.087944,2.4130883,0,0,6,2,0,6,0,2,4,0,2,2.8790014,-2.3389039,-0.61353749,0.61450171,2.448271,-2.5896349,-0.3339,0.89336634,2.4291406,-2.0002887,-0.2068848,1.0308956,2.7721641,19.031242,2,0.125,6,22,0,16,3,2,0.125,16,0,12.723615,10.659671,3.1547005,3.7236147,7.0317106,7.4275522,1.6547005,2.2996597,0,0,1.1410991,6,0,-0.77615392,-0.39680085,0.0169417,2.2902057,-1.3499793,-0.46192604,0.20691562,2.3105326,-0.41646129,-0.082259998,0.43111372,2.5632215,14.0625,4.3491125,3.25,17.415096,5.464046,4.1272378,5.9473052,6,4,1,0,0.016000001,-3.30668,6.0609465,0,1,6,1,1,2,0,5.2280002,-5.2280002,1.4820222,-1.4820222,0.20995195,0.15978226,54.687267,25.305422,12.254904,4.5197463,0,4.1846013,4.1846013,0,59.163895,0,18.0875,64.033043,0,0,0.70618474,0.57334584,0.25985226,0.29381528,0.42665419,0.033963028,174.01874,141.28444,64.033043,72.402252,105.13654,8.3692026,0.33333334,0.5,5.2280002,-5.2280002,0.27677888,0.18706962,0.44482076,0.70677197,0.33325306,0.55517924,0.293228,0.22192618,109.61317,174.16345,82.120544,136.80782,72.25753,54.687267,4,0,1,0.27677888,0.18706962,1,0.28819999,62.582867,96.343376,13.281486,0,0,3.1014678,7.0012131,35.286369,0,78.297287,5.9208398,96.343376,0,3.1014678,7.0012131,62.582867,35.286369,0,91.578773,120.32,0.54356444,5,2.5390115,7.7432261,246.42099,267.42813,64.033043,0,0,40.270241,108.18958,20.211216,104.30328,305.16199,398,25,84,0.13095622,0.0071026292,0.0,0,0,0 81,Clc1c([C@H](Oc2cc(cnc2N)-c2cn(nc2)C2CCNCC2)C)c(Cl)ccc1F,Crizotinib,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,62.848446,0,0,3,4,4,0,17,0,52,2,6,30,23,92.467064,1.7782128,0,0,21,2,1,22,0,5,1,0,0,1.3216255,-2.7390373,-0.61093748,0.64994776,2.6883304,-2.7925177,-0.41252422,0.75173444,2.7343163,-2.4787478,-0.36953729,0.78460991,2.9421296,31.309553,5,0.15151516,17,55,0,33,3,5,0.15151516,38,0,21.250347,17.920219,12.447229,13.84457,14.435561,10.501468,6.286581,7.751585,1,0,0.82092422,15,0,-0.85603791,-0.39257714,0.048801076,2.6747081,-1.3346664,-0.2663258,0.22554053,2.7861943,-0.51790714,-0.17614315,0.22805916,2.945296,23.168043,10.29244,5.3333335,19.479523,8.5993671,4.436142,5.5837188,6,3,1,1,4.1750002,-5.1436801,11.7019,1,1,23,0,4,7,2,4.9829998,-4.9840002,2.1460598,-2.1460598,0.066193171,0.15559939,91.556442,63.43964,54.526966,0,0,0,0,99.299667,59.163895,0,9.4210396,17.591211,6.6511192,2.6406472,0.93350583,0.48175141,0.066494189,0.066494189,0.51824862,0,377.40765,194.76758,26.882978,26.882978,209.52304,0,0.46666667,0.875,4.9829998,-4.9840002,0.085089304,0.18057784,0.72142702,0.37941918,0.10176169,0.27857298,0.62058079,0.17681128,291.6662,153.39561,41.141296,112.62444,250.895,71.483139,8,0,4,0.085089304,0.18057784,0.63333333,5.2287002,61.907825,35.225109,9.1210184,36.879158,3.185575,0,7.0012131,110.94377,48.187428,134.15477,11.66961,0,61.185108,27.131769,25.880835,8.69907,175.20662,36.879158,111.62331,77.989998,0.37824166,6.044394,3.6977582,9.5103731,404.29062,548.58289,17.607372,0,0,17.742489,329.32352,11.190562,41.032436,450.345,2633,49,160,0.18858741,0.79303205,0.7,3,4,1 82,Clc1c(cccc1Cl)-c1nnc(nc1N)N,Lamotrigine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,A ,1,Rodgers,,,,5/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,30.367552,1,0,0,1,3,0,12,0,23,2,5,16,9,42.251476,1.8370206,0,0,9,2,0,7,0,5,0,0,0,2.0191894,-2.1970105,-0.70568699,0.66511786,2.2117221,-2.3776722,-0.56576246,0.81698227,2.4072287,-1.8668402,-0.44583079,1.0043639,2.5433064,9.8124495,1,0.05882353,12,24,0,17,2,1,0.05882353,12,0,11.706742,9.4961786,4.7320509,5.585422,7.5922241,5.0496879,2.2440169,3.1498299,0,0,0.9243353,8,0,-0.78069597,-0.4507412,0.074568734,2.171123,-1.3403753,-0.31781259,0.27153423,2.3347068,-0.41059613,-0.19862579,0.36046493,2.4939058,12.456747,5.1041665,2.6514049,9.944047,4.0082951,2.0565896,2.4911671,5,4,1,0,2.49053,-4.0265198,6.159368,1,1,12,1,2,1,0,3.8440001,-3.8440001,1.3323299,-1.3323299,0.16562341,0.21383169,2.2085397,21.835651,52.366165,0,15.681574,0,0,12.254904,83.673698,18.842079,0,5.6825762,13.302238,0,0.84650528,0.59223831,0.084060356,0.15349473,0.40776169,0.069434375,191.18105,133.75549,18.984816,34.666389,92.091934,15.681574,0.5,1,3.8440001,-3.8440001,0.18730488,0.23413111,0.53121167,0.59223831,0.16748871,0.4687883,0.40776169,0.3012996,119.97279,133.75549,37.826893,105.87463,92.091934,68.047737,4,0,2,0.18730488,0.23413111,1,2.0098,65.794373,50.111546,0,0,0,0,7.0012131,58.871876,0,82.5243,6.41078,0,50.111546,0,7.0012131,10.169335,118.72393,0,78.297287,90.709999,0.56510133,5.0874629,2.7591879,7.7147155,225.84743,277.05963,24.524654,0,0,35.484978,124.53696,26.872137,60.009636,256.09601,417,25,82,0.1990691,0.026009606,0.0,0,0,1 83,Clc1c(cccc1Cl)C1C(C(OCC)=O)=C(NC(C)=C1C(OC)=O)C,Felodipine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,53.017067,0,0,2,3,2,0,6,0,44,1,3,25,18,74.445717,1.6919482,0,0,18,2,0,19,0,1,4,0,0,2.4087369,-2.5103452,-0.39484116,0.35479125,2.535187,-2.5187452,-0.17974043,0.44631946,2.5904028,-2.2282023,-0.13842292,0.59595299,2.814225,28.018932,4,0.15384616,6,45,4,26,3,6,0.23076923,35,0,18.723249,15.917288,11.516508,12.60193,11.827805,8.4644623,5.3171492,6.6783037,1,1,0.82071549,9,0,-0.81099319,-0.40436572,-0.050675306,2.6859567,-1.086533,-0.25428841,0.070787765,2.7601929,-0.51388085,-0.1359859,0.19026589,2.9610662,21.301775,9.2739229,4.4659748,18.401405,7.9597907,3.8146815,5.8588538,5,1,1,0,4.1599998,-4.9990201,9.8643751,0,1,12,1,2,4,0,3.872,-3.872,1.8470144,-1.8470144,0.15803389,0.17051382,85.467697,58.113873,8.6190128,0,0,29.416998,0,70.706474,83.673698,0,0,0,27.270733,5.0075121,0.83247554,0.50684381,0.087646887,0.16752447,0.49315616,0.079877585,306.58075,186.65842,32.278244,61.695244,181.61758,29.416998,0.44444445,0.80000001,3.872,-3.872,0.18233471,0.15495868,0.70059627,0.40250131,0.087646887,0.29940373,0.59749871,0.21175684,258.01279,148.23157,32.278244,110.26321,220.04443,77.984962,5,0,2,0.18233471,0.15495868,1,3.9642999,18.01075,15.490929,69.724205,20.926258,3.185575,47.268513,11.412009,52.929554,0,178.27533,9.6387701,69.724205,0,18.01075,26.482229,0,52.929554,36.417187,213.65919,64.629997,0.41335541,5.7004399,2.9470043,9.067709,368.276,468.20001,27.133842,0,0,5.6825762,283.80438,34.424511,32.816418,384.259,1300,45,126,0.3189407,0.10973104,0.7,0,0,0 84,Clc1c(noc1NS(=O)(=O)c1ccsc1C(=O)Cc1cc2OCOc2cc1C)C,Sitaxentan,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,56.673897,0,0,3,5,6,0,16,0,44,1,7,29,17,87.043205,1.9782547,0,0,18,1,0,15,0,2,6,0,2,1.3689226,-2.3558278,-0.4188441,0.41588649,2.4787099,-2.4288857,-0.36229184,0.53205478,2.5273678,-2.0777688,-0.19741766,0.71775281,2.7965391,32.940105,6,0.1875,16,47,1,32,3,6,0.1875,30,0,20.758783,17.703701,10.723615,12.016144,13.758858,11.145015,4.9838157,6.5124388,0,0,0.91459751,14,0,-0.93013233,-0.37964407,-0.020638583,2.5714395,-0.94365805,-0.37759131,0.12247461,2.658668,-0.4970277,-0.1677721,0.1976461,2.8577096,22.203125,8.859375,4.6210938,20.588161,8.1920042,4.2641931,5.8158035,8,1,1,0,3.2119999,-5.4219799,11.032585,0,1,20,1,4,5,1,4.8850002,-4.888,2.3307123,-2.3307123,0.12804219,0.2196708,59.344692,58.299374,16.917038,59.52602,0,4.1846013,0,66.422241,32.111469,46.24749,10.885262,0,13.566921,10.909872,0.92425936,0.47604683,0.064682409,0.075740643,0.52395314,0.011058234,349.75357,180.14325,24.476793,28.661394,198.27173,4.1846013,0.5,1,4.8850002,-4.888,0.30726713,0.14402619,0.64578307,0.4836823,0.16914167,0.35421693,0.51631773,0.18507528,244.37398,183.03262,64.005737,134.041,195.38235,70.035255,7,1,4,0.30726713,0.14402619,1,3.96121,21.999775,89.860893,6.6407428,22.984112,34.348515,30.153261,3.5006065,68.745567,0,152.58521,10.6714,81.768028,41.596371,1.5507339,24.473761,21.424992,87.613968,28.671722,143.7191,107.73,0.38828552,6,3.5907629,9.4212799,378.41498,497.38928,61.476219,0,0,8.0752068,230.10062,65.724472,69.551422,454.91098,2310,46,160,0.24317205,0.43717799,0.6,3,2,1 85,Clc1c2CN3CC(=O)NC3=Nc2ccc1Cl,Anagrelide,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,30.729551,1,1,0,0,2,0,6,0,23,1,3,16,10,44.416271,1.9311422,0,0,10,2,0,7,0,3,1,0,0,1.7483479,-2.4685607,-0.56296116,0.57647681,2.5545249,-2.5037756,-0.49694312,0.74698412,2.5559342,-2.1749349,-0.31336141,0.9453879,2.8488059,13.410449,0,0,6,25,2,18,2,0,0,17,0,11.284093,9.6393766,5.5689139,6.2925286,7.6478672,5.5090837,2.3677905,3.1329932,0,0,0.92946208,8,0,-0.83353055,-0.46585274,0.052466538,2.3775029,-1.1771671,-0.33604667,0.20610054,2.4700766,-0.49227914,-0.20201497,0.37217471,2.6787519,11.111111,4.0329218,1.8612126,9.4435663,3.3877759,1.549776,1.9995428,4,1,1,0,1.99,-3.5441,6.0819235,0,1,15,1,3,0,0,3.2750001,-3.2750001,1.3466115,-1.3466115,0.18333057,0.24392425,2.2085397,54.523685,13.192325,8.6190128,28.631105,0,0,24.509808,59.163895,0,0,5.6825762,13.703812,0,0.7716006,0.49021432,0.09221305,0.22839941,0.50978565,0.13618636,162.21727,103.06009,19.386389,48.017494,107.17467,28.631105,0.5,1,3.2750001,-3.2750001,0.17374046,0.24061069,0.6051026,0.50071943,0.09221305,0.39489737,0.49928057,0.30268434,127.2136,105.26863,19.386389,83.021156,104.96613,63.634769,4,0,3,0.17374046,0.24061069,0.375,2.1926999,18.01075,10.28219,23.862217,18.439579,3.185575,16.78553,7.0012131,35.286369,0,99.493614,6.2314701,23.862217,19.909843,18.01075,10.186788,2.7567475,53.725948,25.597454,78.297287,44.700001,0.58587331,5.1699252,2.7027693,7.7116303,210.23476,275.5271,19.249496,0,0,5.6825762,149.32748,28.631105,24.932074,256.09198,399,26,90,0.2337155,0.081818856,0.0,0,0,0 86,Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(N)CC1)C1CC1,Clinafloxacin,,,,,,,,,,,,,,,,0,Ekins,,,,,,,0/1,Ekins,Negative,0,49.698483,0,0,2,3,4,0,6,0,42,3,7,25,17,77.99382,1.8569957,0,0,17,1,1,17,0,3,3,0,0,1.6017538,-2.5229716,-0.60782522,0.63276893,2.7640977,-2.7388635,-0.56107599,0.72337782,2.8114896,-2.2675581,-0.4288229,0.77085537,3.0325644,25.423519,3,0.10714286,6,45,3,28,3,3,0.10714286,36,0,17.877951,14.09228,9.8449354,10.72325,11.879918,8.5662031,5.2490187,6.1910715,1,1,0.84977764,11,0,-0.83839351,-0.45686758,0.096397758,2.7232547,-1.3634539,-0.33225676,0.21026678,2.7794549,-0.5206517,-0.23813619,0.26603281,3.0064542,18.367348,6.8664141,3.0218523,15.009753,5.5611086,2.4309812,3.3388348,6,3,1,0,1.626,-3.5950699,8.9988441,0,1,19,1,4,4,0,4.954,-4.954,2.1032724,-2.1032724,0.14069937,0.15564995,102.81566,26.449621,28.467411,0,18.782692,14.708499,0,38.358845,29.581947,0,0,11.908636,27.133842,14.418659,0.72186452,0.38832983,0.1710068,0.27813548,0.6116702,0.10712869,225.67348,121.40192,53.461136,86.952332,191.22388,33.491192,0.45454547,0.83333331,4.954,-4.954,0.1425111,0.19983852,0.6103574,0.4140622,0.1329145,0.3896426,0.5859378,0.25672808,190.81348,129.44653,41.552502,121.81233,183.17928,80.259827,6,0,4,0.1425111,0.19983852,0.60000002,2.1501,39.145817,13.433075,40.94717,62.264381,27.047791,3.185575,3.5006065,34.85754,56.605217,59.622253,9.1765699,47.724434,14.960114,40.754871,17.835693,38.410683,91.462761,50.312233,39.148643,86.870003,0.43513325,5.8073549,3.1459031,9.0316296,312.62579,430.45615,13.566921,0,0,0,210.37895,23.167019,58.443253,365.79199,1334,46,142,0.022234498,0.16599709,0.0,0,0,0 87,Clc1c2O[C@]3(C(CC(=O)C=C3OC)C)C(=O)c2c(OC)cc1OC,Griseofulvin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,0,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,48.247482,0,0,2,3,6,0,6,0,41,0,6,24,16,65.176117,1.5896615,0,0,17,1,0,17,0,0,6,0,0,1.9785857,-2.6235604,-0.55726075,0.39725044,2.735198,-2.6877284,-0.46240553,0.53271502,2.6992755,-2.4027193,-0.28267941,0.66955268,2.9609036,28.584518,3,0.11538462,6,43,3,26,3,3,0.11538462,34,0,17.645901,14.522541,10.939157,11.817472,11.399449,7.753088,4.5325274,5.5595322,2,1,0.83032805,10,0,-0.78907061,-0.45120531,-0.067348711,2.7475562,-0.93960911,-0.31031367,0.067004025,2.7992728,-0.52317256,-0.19415194,0.14971685,2.9967883,18.781065,6.9575,2.7315238,16.063351,5.9080267,2.3075089,3.9542794,6,0,1,0,2.727,-4.0819402,8.7191467,0,1,16,1,3,4,0,3.1070001,-3.1099999,2.080759,-2.080759,0.099441275,0.16757442,133.7964,74.503342,12.978266,8.458519,8.458519,0,0,0,48.329624,0,0,0,27.133842,10.015024,0.8590945,0.2640886,0.11477263,0.14090551,0.73591143,0.026132872,278.06616,85.478493,37.148865,45.607388,238.19505,8.458519,0.5,1,3.1070001,-3.1099999,0.15931767,0.18327974,0.60126841,0.30802375,0.11477263,0.39873162,0.69197625,0.28395897,194.61467,99.699142,37.148865,129.05888,223.97441,91.910011,5,1,3,0.15931767,0.18327974,1,2.8103001,32.999664,11.375222,34.862103,0,31.458588,111.39503,3.5006065,35.286369,18.868406,88.204941,8.6125498,58.724319,32.999664,4.4107962,27.659893,0,54.154774,11.375222,178.62627,71.059998,0.43739632,5.7004399,2.9795046,8.9289761,323.67355,424.85617,37.148865,0,0,0,256.16208,16.917038,37.148865,352.76999,1137,50,132,0.46293268,0.15188725,0.0,0,0,1 88,Clc1c2Oc3cc4C(NC(=O)C(NC(=O)C(NC(=O)C(NC)CC(C)C)C(O)c(c1)cc2)CC(=O)N)C(=O)NC1c2cc(-c5c(cc(O)cc5O)C(NC(=O)C(NC1=O)C(O)c1cc(Cl)c(Oc(c4)c3OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)[C@@](N)(C3)C)cc1)C(O)=O)c(O)cc2,Vancomycin,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,-1,0,Chen,4/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,199.67747,0,0,3,5,24,0,30,0,176,20,44,101,58,306.20013,1.7397734,0,0,66,2,0,75,0,9,24,0,0,1.1192105,-2.7926123,-0.64445978,0.6800639,2.8210177,-2.9527528,-0.60094392,0.61458409,2.7005188,-2.5703039,-0.46081805,0.80537421,3.0253007,105.29053,13,0.11818182,30,185,8,110,7,14,0.12727273,147,0,73.539268,55.836384,38.726284,42.346878,47.656162,32.377159,19.840012,23.988735,18,17,0.83646166,24,0,-0.83518398,-0.45172697,0.092941821,3.4881532,-1.3705757,-0.40078714,0.12098321,3.5033097,-0.53268588,-0.25046563,0.21799253,3.736131,83.471077,36,19.487055,68.105606,29.310869,15.843143,19.764698,33,21,0,3,0.70073998,-12.25592,35.217102,0,1,69,0,7,39,5,23.35,-23.353001,11.828589,-11.828589,0.024245212,0.033171002,106.95689,207.51582,116.45497,91.261925,193.88844,14.708499,0,203.0271,133.42397,0,0,0,108.53537,106.95841,0.6693846,0.4302887,0.16799603,0.33061537,0.56971127,0.16261935,858.64069,551.94482,215.49377,424.09073,730.78656,208.59694,0.45833334,0.84615386,23.35,-23.353001,0.028222699,0.042392839,0.5044533,0.34692699,0.16409224,0.4955467,0.65307301,0.33145446,647.07806,445.01413,210.48627,635.65332,837.71729,425.16705,13,1,10,0.028222699,0.042392839,0.81188118,0.5837,453.33633,44.55695,295.69016,46.311485,20.338671,32.897186,7.0012131,235.73254,81.488419,253.54877,34.984669,223.8974,261.46671,155.87128,161.55249,72.165527,285.96661,65.483208,244.49854,530.48999,0.15014797,7.7813597,4.3313766,13.114013,1282.7314,1732.6208,104.98347,0,0,51.837948,694.63251,139.77972,329.4826,1449.271,52810,201,550,0.41949257,0.97821063,0.5,2,3,1 89,Clc1c2Oc3cc4[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC)CC(C)C)[C@H](O)c(c1)cc2)CC(=O)N)C(=O)N[C@@H]1c2cc(-c5c(cc(O)c(CNCP(O)(O)=O)c5O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](O)c1cc(Cl)c(Oc(c4)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@](NCCNCCCCCCCCCC)(C3)C)cc1)C(O)=O)c(O)cc2,Telavancin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,253.22406,0,0,3,5,29,0,30,0,227,25,54,121,72,389.27698,1.7148765,0,0,80,2,0,106,0,11,27,1,0,1.0693203,-2.8131173,-0.61845994,0.66046876,2.8272457,-2.9632185,-0.60719508,0.61458409,2.814446,-2.5816302,-0.45373115,0.769638,3.0394046,150.25793,30,0.23076923,30,236,8,130,17,31,0.23846154,198,0,88.223213,69.518387,48.841324,52.409508,57.328793,42.285969,25.323322,29.45426,18,0,0.81210506,39,0,-0.84992617,-0.43705595,0.098434418,3.5625856,-1.3705753,-0.38558683,0.085559472,3.5768993,-0.53343034,-0.24316221,0.20871104,3.8074746,103.10059,47.572018,27.167013,88.355171,40.714195,23.229664,29.729832,38,24,0,3,3.01074,-15.01044,43.836792,0,1,69,0,7,56,5,27.296,-27.299,13.777572,-13.777572,0.021810589,0.028478615,263.90781,203.25044,168.96594,91.261925,193.88844,14.708499,13.666999,212.66583,213.08083,0,0,15.729136,108.67226,120.44059,0.71170551,0.41388261,0.15111476,0.28829452,0.58611739,0.13717975,1153.1328,670.58862,244.84198,467.10593,949.65009,222.26395,0.48717949,0.94999999,27.296,-27.299,0.045501173,0.032968242,0.52141744,0.28657258,0.14802416,0.47858256,0.71342742,0.33055842,844.82068,464.31595,239.83447,775.41803,1155.9227,535.58356,20,1,10,0.045501173,0.032968242,0.70247936,2.3659,539.5191,44.55695,295.69016,117.24063,23.524246,32.897186,7.0012131,218.08936,232.43567,320.11383,43.2411,246.33116,304.08063,209.90353,164.73807,39.268337,437.71024,136.41235,292.62402,598.09003,0.12866221,8.0223675,4.7960825,13.598362,1620.2388,2161.8606,104.98347,0,0,51.837948,939.927,153.44673,375.97525,1755.658,94336,227,638,0.077086605,0.99088323,0.5,4,4,0 90,Clc1c2c(C(=O)C=3C(C2=C)C(O)C2C(O)(C(=O)C(C(=O)N)=C(O)C2N(C)C)C=3O)c(O)cc1,Meclocycline ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,63.518654,0,0,3,4,9,0,6,0,54,8,17,33,20,94.417763,1.7484771,0,0,22,1,0,21,0,2,8,0,0,1.8485872,-2.7553022,-0.60415846,0.63134068,2.8291483,-2.8831627,-0.6321044,0.62909526,2.7228363,-2.5250912,-0.4187727,0.8593992,3.0502632,27.571346,2,0.055555556,6,57,6,36,4,2,0.055555556,45,0,24.729168,18.290478,12.671208,14.151818,15.277391,10.192184,6.4189377,8.0932055,5,5,0.85919064,11,0,-0.85133839,-0.46576649,0.11484338,3.0787125,-1.3705215,-0.39397392,0.078728758,3.0489771,-0.52085197,-0.23897456,0.28080475,3.3252335,26.074074,8.8342428,3.4778409,21.159096,7.1195822,2.7887425,4.5649672,10,7,1,1,-0.121,-3.6159899,11.401156,0,1,22,0,4,2,3,7.4549999,-7.4559999,3.6601613,-3.6601613,0.069731109,0.10666174,43.059914,61.227303,2.2085397,25.696545,60.079384,12.949531,0,73.195724,51.883217,0,0,0,40.700764,45.488819,0.61771327,0.50725985,0.20694287,0.38228673,0.49274015,0.17534384,257.27124,211.26852,86.189583,159.21849,205.22122,73.028915,0.45454547,0.83333331,7.4549999,-7.4559999,0.082629107,0.10863734,0.37154615,0.44158766,0.26048866,0.62845385,0.55841237,0.36796519,154.74516,183.91672,108.49085,261.74457,232.57301,153.25372,6,0,4,0.082629107,0.10863734,0.5151515,0.2155,109.05286,19.75832,58.175049,50.770454,39.054958,82.652382,3.5006065,38.471943,0,76.492867,11.54039,71.586647,79.279991,59.592045,42.423809,36.082764,35.286369,16.634007,137.04381,181.62,0.3512581,6.1699252,3.2065995,9.8620739,416.48975,555.02118,13.566921,0,0,17.742489,218.91946,29.86657,126.27785,476.86899,2534,79,190,0.15685731,0.4706091,0.1,0,0,0 91,Clc1c2c(C(=O)C=3C(CC4[C@@](O)(C(=O)C(C(=O)N)=C(O)C4N(C)C)C=3O)C2O)c(O)cc1,Demeclocycline,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/5,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,61.758652,0,0,3,4,9,0,6,0,53,8,17,32,19,93.102455,1.7566501,0,0,21,1,0,21,0,2,8,0,0,1.7933072,-2.7721529,-0.63277966,0.6367861,2.826153,-2.849225,-0.5887717,0.63050741,2.8009417,-2.5382502,-0.42406043,0.83364993,3.0536385,27.571346,2,0.057142857,6,56,5,35,4,2,0.057142857,45,0,23.858925,17.790478,12.171208,13.281574,14.849872,10.071794,6.2985473,7.6656852,5,4,0.86647433,11,0,-0.8514722,-0.4590691,0.096486807,3.0738611,-1.3705195,-0.36081582,0.088900372,3.0665007,-0.52283382,-0.24186456,0.26865306,3.3130152,25.103674,8.5872574,3.4482758,20.777397,7.0616903,2.8228033,4.5851111,10,7,1,1,-0.259,-2.9984901,11.007153,0,1,21,0,4,2,3,7.1329999,-7.1329999,3.5629041,-3.5629041,0.071634568,0.10848139,51.590687,52.696529,2.2085397,25.696545,60.079384,12.949531,0,79.688499,29.581947,0,0,0,40.700764,45.488819,0.6026305,0.48781925,0.2151076,0.39736947,0.51218075,0.18226187,241.46275,195.46002,86.189583,159.21849,205.22122,73.028915,0.45454547,0.83333331,7.1329999,-7.1329999,0.086359173,0.11355671,0.40240949,0.40335169,0.2151076,0.59759051,0.59664834,0.38248292,161.23793,161.61546,86.189583,239.44331,239.0658,153.25372,6,0,4,0.086359173,0.11355671,0.25,0.36039999,109.05286,19.75832,51.706402,50.770454,39.054958,82.652382,3.5006065,35.286369,25.337055,44.392071,11.00509,71.586647,79.279991,59.592045,42.423809,32.897186,54.154774,16.634007,104.94302,181.62,0.3597711,6.129283,3.2246816,9.7660599,400.68124,536.49365,13.566921,0,0,17.742489,203.11096,29.86657,126.27785,464.858,2388,75,184,0.090795554,0.36180812,0.1,0,0,1 92,Clc1c2c(cc(O)c1O)C(CNCC2)c1ccc(O)cc1,Fenoldopam,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,44.514687,0,0,3,3,4,0,12,0,37,4,8,21,17,59.994888,1.6214834,0,0,16,1,0,16,0,1,3,0,0,1.766874,-2.5649371,-0.64298338,0.70295405,2.5869062,-2.7083733,-0.63201326,0.80591482,2.623982,-2.2833622,-0.49986199,0.85431087,2.8710115,18.571312,1,0.043478262,12,39,0,23,2,1,0.043478262,27,0,14.982763,12.060956,9.0854216,10.275657,10.075387,7.1827431,5.2378693,6.7659864,1,1,0.79320753,10,0,-0.84757537,-0.40934324,0.12590022,2.6835265,-1.1527297,-0.34165427,0.16489726,2.7988718,-0.51180375,-0.24260469,0.23183091,2.9646082,15.879017,6.6299357,3.2,13.428945,5.5570655,2.6638141,3.5535965,4,4,1,0,3.0250001,-2.6616199,8.1529331,0,1,18,1,3,3,0,3.8540001,-3.855,1.7731049,-1.7731049,0.12264774,0.20293912,43.050026,34.305195,25.536053,0,30.972517,0,0,65.283966,54.091755,0,0,0,0,23.439512,0.80333883,0.51617658,0.084717341,0.1966612,0.48382342,0.11194386,222.267,142.81523,23.439512,54.412029,133.8638,30.972517,0.5,1,3.8540001,-3.855,0.1167618,0.23346303,0.67682517,0.4370465,0.084717341,0.3231748,0.56295353,0.23845747,187.26334,120.9216,23.439512,89.415695,155.75743,65.976181,5,0,3,0.1167618,0.23346303,0,2.73437,94.166428,0,0,36.879158,9.5567245,18.868406,7.9114027,88.215919,0,54.878929,8.1305103,0,76.155678,18.01075,33.19841,0,107.08433,36.879158,39.148643,72.720001,0.48250595,5.523562,3.0046449,8.5167131,276.67902,385.47415,0,0,0,0,203.76138,0,46.383339,305.76099,851,39,112,0.31537104,0.13652237,0.0,0,0,0 93,Clc1cc(C(=O)NC2CCN(CC2OC)CCCOc2ccc(F)cc2)c(OC)cc1N,Cisapride ,,,,,,,,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/5,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,69.061996,0,0,3,4,5,0,12,0,61,2,7,32,24,104.09672,1.7065035,0,0,23,1,1,29,0,3,4,0,0,1.3888505,-2.8010058,-0.63647282,0.57245696,2.7539446,-2.9248333,-0.47990796,0.69910288,2.6587789,-2.5399592,-0.38618922,0.79053408,3.0040827,42.012005,9,0.2647059,12,63,1,34,4,10,0.29411766,50,0,23.087212,19.030857,14.361443,15.681434,15.405417,10.861107,6.3758979,7.9158163,2,2,0.77685863,19,0,-0.85420769,-0.38783872,0.0013361634,2.8249016,-1.3343054,-0.2834931,0.16445385,2.8148463,-0.52228552,-0.2078311,0.16902857,3.0651457,26.602076,13.185255,7.7586207,22.268196,10.970617,6.4279661,7.6342449,7,3,1,0,3.4449999,-4.7691698,12.320443,1,1,18,0,3,11,2,5.5609999,-5.5630002,2.7488451,-2.7488451,0.092717752,0.13695724,138.9257,114.89368,26.258871,8.6190128,0,12.949531,0,90.932053,29.581947,0,0,11.908636,13.566921,14.299279,0.88586211,0.34699386,0.086104713,0.11413791,0.65300614,0.028033193,409.21127,160.28883,39.774834,52.724365,301.64679,12.949531,0.47368422,0.89999998,5.5609999,-5.5630002,0.097824134,0.1617832,0.61196488,0.3093206,0.060324855,0.38803512,0.69067943,0.32771024,282.68839,142.8862,27.866199,179.24724,319.04944,151.38104,10,0,3,0.097824134,0.1617832,0.625,3.3580999,72.907715,8.3830976,30.571524,76.244995,27.047791,70.767738,3.5006065,105.85911,37.736813,67.352364,12.20366,34.862103,40.084202,27.131769,27.623655,2.7567475,176.4931,81.503777,109.91638,86.050003,0.35236704,6.0874629,4.0002151,9.6656494,461.93564,599.7912,21.07819,0,0,23.425066,376.7562,12.949531,44.503254,465.953,3560,49,160,0.53939748,0.67309403,0.2,3,2,0 94,Clc1cc(C(=O)NCCN(CC)CC)c(OC)cc1N,Metoclopramide,,,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,3/5,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,46.393448,1,0,0,1,3,0,6,0,42,2,5,20,14,68.311981,1.6264757,0,0,14,1,0,22,0,3,2,0,0,2.4265146,-2.6817372,-0.27490166,0.25799096,2.5747447,-2.7911084,-0.18355027,0.43694052,2.5199735,-2.3993266,-0.058218982,0.44114336,2.8486657,29.324554,7,0.34999999,6,42,1,20,7,8,0.40000001,35,0,15.120955,12.958081,9.4831276,10.129392,9.527606,7.0432692,3.8189142,4.5472069,0,0,0.74770886,11,0,-0.85718888,-0.34831005,-0.024181953,2.5015702,-1.3343023,-0.25694439,0.12048326,2.5272772,-0.52160752,-0.10801258,0.11414585,2.7617102,18.049999,9.1065092,5.3789062,15.4806,7.7431908,4.5448775,5.9934621,5,3,1,0,1.71,-2.58887,8.1584721,1,1,6,1,1,7,0,3.849,-3.8499999,1.8008858,-1.8008858,0.14138925,0.19473369,117.79726,36.513737,17.238026,8.6190128,0,12.949531,0,50.894459,67.077301,0,0,0,13.566921,9.2917662,0.89277309,0.42171368,0.06844984,0.10722692,0.57828629,0.038777087,298.1398,140.83044,22.858686,35.80822,193.11757,12.949531,0.45454547,0.83333331,3.849,-3.8499999,0.14133541,0.23376623,0.58247328,0.23042642,0.06844984,0.41752669,0.76957357,0.34907687,194.51581,76.950439,22.858686,139.43222,256.99756,116.57352,6,0,1,0.14133541,0.23376623,1,2.0023999,61.907825,8.3830976,0,73.758316,27.047791,35.383869,3.5006065,35.286369,0,113.80085,8.2537603,23.862217,14.124202,18.01075,11.929609,2.7567475,68.183556,79.017097,141.18454,67.589996,0.4689956,5.321928,3.288985,8.3326426,333.94803,400.96088,16.070677,0,0,23.425066,258.75864,12.949531,39.495743,299.802,902,29,92,0.13682553,0.041809313,0.0,0,0,1 95,Clc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)c(OC)cc1,Glyburide,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,moderate hepatotoxic,1,LiuZ_OBrien,,,I ,0,Rodgers,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers,Positive,1,71.540207,0,0,3,5,5,0,12,0,61,3,8,33,22,106.76259,1.7502064,0,0,23,1,0,28,0,3,5,0,1,1.3389518,-2.8065374,-0.62590206,0.59882605,2.7123089,-2.7951713,-0.53807992,0.7126022,2.8320704,-2.5291383,-0.42762235,0.78269184,2.9867754,43.317795,8,0.22857143,12,63,2,35,4,11,0.31428573,49,0,23.846724,19.96843,14.068549,15.518297,15.780025,12.683991,7.4794512,9.1573982,0,0,0.80306673,19,0,-0.91882569,-0.42632425,0.064852886,2.678035,-1.1809708,-0.35167611,0.16445385,2.7148163,-0.52668738,-0.20723963,0.1867782,2.9380269,27.585306,13.347222,8.5612364,23.425711,11.273905,7.2031708,8.0030079,8,3,1,0,4.1360002,-5.8825898,12.977388,0,1,18,1,3,9,1,6.4359999,-6.4369998,2.7494471,-2.7494471,0.11513105,0.17967504,131.20033,61.939934,17.440542,17.238026,10.105608,12.949531,4.1846013,124.74948,55.685886,0,2.5295215,0,13.566921,16.34446,0.8778652,0.45492718,0.063922107,0.12213478,0.54507285,0.058212679,410.78372,212.87627,29.911381,57.151119,255.05856,27.23974,0.47368422,0.89999998,6.4359999,-6.4369998,0.22482909,0.12334938,0.63211524,0.39795464,0.13774872,0.36788476,0.60204536,0.23013602,295.78876,186.21684,64.457428,172.14609,281.71799,107.68867,10,0,3,0.22482909,0.12334938,1,3.64167,63.426388,58.260429,10.622711,18.439579,30.233366,55.803009,3.5006065,123.50229,94.342026,68.254288,12.62094,95.896118,10.999887,53.977234,19.097153,0,236.71272,28.528318,81.173256,113.6,0.3442024,6.129283,4.0739555,9.7481441,467.93484,615.15686,61.654121,0,0,19.440359,319.3298,40.495682,81.094482,494.01199,3998,49,166,0.69182652,0.5284524,1.0,3,4,1 96,Clc1cc(C(=O)NC[C@H]2OCCN(C2)Cc2ccc(F)cc2)c(OCC)cc1N,Mosapride,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,62.072826,0,0,3,4,4,0,12,0,54,2,6,29,22,92.919083,1.7207237,0,0,21,1,1,25,0,3,3,0,0,1.4318781,-2.7384975,-0.60282058,0.56285685,2.6804268,-2.8623068,-0.46531773,0.77761328,2.5919881,-2.4745884,-0.38414288,0.76219541,2.9320037,35.723175,7,0.22580644,12,56,1,31,4,8,0.25806451,43,0,20.802753,17.045259,12.784093,14.104083,13.956729,9.9213657,6.1032243,7.6978378,1,0,0.7809037,16,0,-0.8448177,-0.41861764,0.028437601,2.702565,-1.3343074,-0.26906344,0.16819446,2.7187083,-0.51561075,-0.19162914,0.17746861,2.9546993,23.658689,11.571428,7,19.422432,9.4287395,5.6724544,6.3147955,6,3,1,0,2.997,-4.6160202,11.19822,1,1,18,1,3,9,0,5.3429999,-5.3439999,2.4900565,-2.4900565,0.10227264,0.1495112,97.857323,105.44434,26.258871,8.6190128,0,12.949531,0,69.97583,54.091755,0,0,11.908636,13.566921,11.795523,0.87824357,0.39115462,0.0903612,0.12175646,0.60884535,0.031395257,362.24713,161.33867,37.27108,50.220612,251.12907,12.949531,0.5,1,5.3429999,-5.3439999,0.10181546,0.16841318,0.63210255,0.34570217,0.061489519,0.36789745,0.65429783,0.30640793,260.72192,142.59099,25.362444,151.74583,269.87677,126.38338,8,0,3,0.10181546,0.16841318,1,3.3571999,61.907825,8.3830976,26.589556,97.171249,30.233366,0,3.5006065,105.85911,0,113.87453,11.09886,34.862103,29.084314,27.131769,21.583834,2.7567475,157.19588,102.43004,72.474655,76.82,0.3796615,5.9541965,3.7902286,9.3998089,412.46774,540.27148,18.574432,0,0,23.425066,332.63922,12.949531,41.9995,421.89999,2588,43,146,0.045425843,0.48864847,0.3,2,0,1 97,Clc1cc(Cl)c2c(nccc2)c1O,Chloroxine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,25.435965,0,0,1,1,2,0,10,0,18,1,3,13,11,32.919685,1.8288714,0,0,9,2,0,5,0,1,1,0,0,2.1321476,-2.1575394,-0.72548842,0.73546636,2.1760032,-1.9719386,-0.54456633,0.96867639,2.420563,-1.8217928,-0.48412597,1.0350711,2.5180335,7.6260352,0,0,11,19,0,14,1,0,0,8,0,9.4222851,7.9716153,4.809401,5.7151785,6.1983771,4.3719978,2.532692,3.5580783,0,0,0.92165756,6,0,-0.74646395,-0.43429145,0.13226753,2.1241241,-0.76197559,-0.23837338,0.36958626,2.3507311,-0.4248758,-0.18829902,0.44426286,2.4603839,9.5510206,3.6300001,1.6460905,8.5889359,3.2332149,1.454307,2.1361444,2,1,1,0,3.0150001,-3.08005,5.3021483,0,1,11,1,2,0,0,1.956,-1.956,0.88679528,-0.88679528,0.2452126,0.40199724,18.954454,26.101036,15.158071,0,10.324173,0,0,36.764713,59.163895,0,0,0,5.6825762,7.7675405,0.8678593,0.60794175,0.074757569,0.13214071,0.39205828,0.057383146,156.14217,109.37872,13.450116,23.774288,70.537735,10.324173,0.5,1,1.956,-1.956,0.23006135,0.31697342,0.83062226,0.60794175,0.074757569,0.16937773,0.39205828,0.094620161,149.44261,109.37872,13.450116,30.473841,70.537735,17.023724,3,0,2,0.23006135,0.31697342,1,3.2472,25.385227,16.78553,0,0,0,0,7.0012131,74.861008,0,83.540718,5.3427801,0,42.170757,0,12.244641,4.7171016,70.143913,0,78.297287,33.119999,0.64772749,4.8073549,2.3080299,7.1322675,179.91646,232.2457,5.6825762,0,0,0,153.29498,0,19.249496,214.05099,218,21,68,0.17101827,0.018344808,0.0,4,0,0 98,Clc1cc(Cl)cc(Sc2cc(Cl)cc(Cl)c2O)c1O,Bithionol,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,38.344757,0,0,2,2,2,0,12,0,25,2,4,19,17,47.567081,1.9026831,0,0,12,4,0,6,0,0,2,0,1,1.994749,-2.2040968,-0.73865932,0.74679703,2.219625,-1.964038,-0.44226256,1.0316269,2.5102761,-1.8651258,-0.40607965,1.0803655,2.5775411,10.519242,2,0.1,12,26,0,20,2,2,0.1,14,0,14.154336,12.964147,6.309401,7.4472294,8.8799181,7.2491465,3.309401,4.5993195,0,0,1.0258175,8,0,-0.75208479,-0.4416537,0.056537461,2.2031472,-0.76237518,-0.15407778,0.45283711,2.4843132,-0.43176755,-0.10985252,0.4318462,2.55071,15.39,6.1854935,3.5555556,17.395367,7.040071,4.0685573,6.4455061,2,2,1,1,6.0440001,-6.4433999,8.0817537,0,1,12,1,2,2,1,2.576,-2.575,1.2262418,-1.2262418,0.17730437,0.29137126,17.408695,26.101036,16.917038,0,20.648346,0,0,49.019615,138.08841,0,0,0,0,15.535081,0.87246704,0.71424073,0.054755315,0.12753296,0.2857593,0.072777651,247.53479,202.6431,15.535081,36.183426,81.075119,20.648346,0.5,1,2.576,-2.575,0.17468944,0.20660195,0.8028183,0.71424073,0.12440406,0.19718172,0.2857593,0.072777651,227.77417,202.6431,35.2957,55.944042,81.075119,20.648346,4,0,2,0.17468944,0.20660195,1,5.8625998,50.770454,0,0,0,0,3.1014678,14.002426,70.572739,0,199.30098,8.0377598,0,50.770454,3.1014678,24.489283,0,70.572739,0,188.81412,40.459999,0.5023343,5.321928,2.9334605,8.216568,283.71823,347.09488,0,0,0,0,244.68761,0,27.133842,356.056,688,30,98,0.17282718,0.003721277,0.8,0,0,1 99,Clc1cc(Cl)ccc1C(OCc1c2c(sc1)c(Cl)ccc2)Cn1ccnc1,Sertaconazole,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,57.643894,0,0,2,3,2,0,20,0,42,0,2,27,23,74.680527,1.7781076,0,0,20,3,0,15,0,2,1,0,1,1.3691187,-2.5115364,-0.63580734,0.64803785,2.5050473,-2.3741138,-0.43702528,0.9240061,2.6489277,-2.2537336,-0.40719801,0.94459665,2.7606504,25.154104,6,0.2,21,45,0,30,5,6,0.2,24,0,18.802753,17.194166,11.265066,13.104083,13.114194,10.298256,5.4045362,7.3409014,1,1,0.86185497,12,0,-0.85166174,-0.38642481,0.061954644,2.5763295,-0.80750197,-0.24219409,0.29993159,2.7617621,-0.50839359,-0.16627705,0.36194524,2.8802094,20.280001,9.212018,4.7755103,18.743523,8.4872665,4.3895168,5.8918996,3,0,1,1,6.5380001,-7.2648501,11.539686,0,1,21,1,4,6,1,3.3740001,-3.3729999,1.6775582,-1.6775582,0.096565716,0.21792713,53.524998,104.83057,9.1703148,19.760618,0,0,0,45.366394,125.51055,14.230966,0,5.6825762,0,2.503756,0.97848988,0.50789285,0.021510107,0.021510107,0.49210712,0,372.39441,193.29424,8.1863317,8.1863317,187.2865,0,0.5,1,3.3740001,-3.3729999,0.13663308,0.16750666,0.84765178,0.59282082,0.065511063,0.15234821,0.40717921,0.08683715,322.59995,225.61618,24.932247,57.980793,154.96455,33.048546,6,0,4,0.13663308,0.16750666,1,7.6444001,0,18.684622,10.999887,0,6.37115,0,10.50182,176.20811,6.4686494,188.08946,11.3575,10.999887,18.684622,0,23.341619,3.3187551,212.2552,0,148.72362,27.049999,0.41024774,5.9068904,3.4078732,9.2369375,380.58075,507.94855,8.1863317,0,0,0,336.92694,24.790518,8.1863317,437.77798,1886,40,144,0.26694843,0.78991193,1.0,1,0,0 100,Clc1cc(Cl)ccc1C(OCc1ccc(Cl)cc1)Cn1ccnc1,Econazole ,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,51.223896,0,0,2,3,2,0,17,0,39,0,2,24,20,65.713791,1.6849689,0,0,18,3,0,15,0,2,1,0,0,1.5457608,-2.5141695,-0.65075624,0.69176978,2.505044,-2.3765106,-0.47441328,0.89769238,2.645539,-2.2562492,-0.44519523,0.90784878,2.7573142,22.874105,6,0.23076923,17,41,0,26,5,6,0.23076923,24,0,16.940947,14.969422,10.265066,11.949383,11.614194,8.5174522,4.9432111,6.7491498,1,1,0.83611333,12,0,-0.85165101,-0.38492009,0.06828367,2.5279107,-0.80750251,-0.26700342,0.28769088,2.6878974,-0.50849825,-0.17963064,0.34731495,2.8081791,18.781065,9.087347,5.4970255,16.639889,8.0068359,4.8241429,5.5513692,3,0,1,1,5.4580002,-5.76442,10.052691,0,1,17,1,3,6,1,3.2969999,-3.296,1.5327213,-1.5327213,0.067343995,0.23851357,49.259609,109.09595,9.1703148,0,0,0,0,51.228157,125.51055,0,0,5.6825762,0,2.503756,0.97677314,0.52468312,0.023226872,0.023226872,0.47531688,0,344.26459,184.92503,8.1863317,8.1863317,167.52588,0,0.5,1,3.2969999,-3.296,0.12860176,0.1714199,0.83549255,0.57846212,0.070739634,0.16450743,0.42153791,0.093767799,294.47012,203.8795,24.932247,57.980793,148.57141,33.048546,6,0,3,0.12860176,0.1714199,1,6.4296999,0,18.684622,10.999887,0,6.37115,0,10.50182,174.71654,6.4686494,156.81177,9.8191996,10.999887,18.684622,0,23.341619,0,214.08237,0,117.44593,27.049999,0.43739632,5.7004399,3.3448329,8.8911858,352.45093,456.5051,8.1863317,0,0,0,308.79712,24.790518,8.1863317,381.69,1406,32,122,0.30957359,0.31871361,1.0,0,0,0 101,Clc1cc(Cl)ccc1C(OCc1ccc(Cl)cc1Cl)Cn1ccnc1,Miconazole,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,52.737103,0,0,2,3,2,0,17,0,39,0,2,25,21,67.769066,1.7376684,0,0,18,4,0,14,0,2,1,0,0,1.5773528,-2.5128918,-0.66189992,0.68715364,2.5060024,-2.3757811,-0.44256714,0.95330173,2.6471541,-2.2557793,-0.41818252,0.96137518,2.7581635,22.200897,6,0.22222222,17,41,0,27,5,6,0.22222222,24,0,17.81119,16.025965,10.187716,11.819627,12.024878,9.0010653,4.8598781,6.5824828,1,1,0.88078159,12,0,-0.85164118,-0.38915583,0.061871257,2.5305223,-0.80750144,-0.24002782,0.31681776,2.6976376,-0.50847054,-0.16060156,0.36806926,2.8139307,19.753086,9.2739229,5.489603,18.638315,8.728549,5.1570559,6.5074177,3,0,1,1,6.085,-6.4987102,10.503352,0,1,17,1,3,6,1,3.3239999,-3.323,1.5225979,-1.5225979,0.067792259,0.2400693,53.779358,104.83057,9.1703148,0,0,0,0,51.228157,142.8376,0,0,5.6825762,0,2.503756,0.97787672,0.54657954,0.02212329,0.02212329,0.45342049,0,361.84598,202.25209,8.1863317,8.1863317,167.78023,0,0.5,1,3.3239999,-3.323,0.12755716,0.17002708,0.84330887,0.59780329,0.067378566,0.15669116,0.40219671,0.089312598,312.05151,221.20654,24.932247,57.980793,148.82578,33.048546,6,0,3,0.12755716,0.17002708,1,7.0830998,0,18.684622,10.999887,0,6.37115,0,14.002426,157.07335,6.4686494,195.96042,10.3202,10.999887,18.684622,0,26.842226,0,196.43919,0,156.59457,27.049999,0.42433795,5.7548876,3.3449552,9.0156021,370.03232,472.46103,8.1863317,0,0,0,327.09033,24.790518,8.1863317,416.13498,1547,35,128,0.25493875,0.51790369,1.0,0,1,0 102,Clc1cc(Cl)ccc1C(SCc1ccc(Cl)cc1)Cn1ccnc1,Sulconazole ,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,53.321896,0,0,2,3,1,0,17,0,39,0,1,24,21,65.713791,1.6849689,0,0,18,3,0,15,0,2,0,0,1,1.5457608,-2.511369,-0.65099525,0.6915257,2.4987149,-2.3272455,-0.47257969,0.90218496,2.7271714,-2.2037261,-0.44424295,0.91387004,2.8268316,23.238106,6,0.23076923,17,41,0,26,5,6,0.23076923,24,0,16.940947,15.785919,10.265066,11.949383,11.614194,9.5662069,4.9432111,6.7491498,1,1,0.84949678,12,0,-0.85478264,-0.38055819,0.068041869,2.5257854,-0.80749279,-0.26422307,0.29821849,2.7308567,-0.49258122,-0.17640178,0.35251069,2.8468287,18.781065,9.087347,5.4970255,17.779156,8.581254,5.1816368,6.356977,2,0,1,1,6.0939999,-6.6136599,10.564781,0,1,17,1,3,6,1,3.197,-3.1960001,1.3492038,-1.3492038,0.076232508,0.2486354,84.347939,68.156174,4.2653861,0,0,0,0,53.436695,125.51055,19.760618,0,5.6825762,0,0,0.98426574,0.5659278,0.015734237,0.015734237,0.43407223,0,355.47736,204.39044,5.6825762,5.6825762,156.7695,0,0.5,1,3.197,-3.1960001,0.11698467,0.17678347,0.81534547,0.61229479,0.11681558,0.18465453,0.38770518,0.067838944,294.47012,221.13635,42.18911,66.689819,140.02357,24.50071,6,0,3,0.11698467,0.17678347,1,7.1462998,0,18.684622,0,0,6.37115,0,10.50182,174.71654,2.7759552,185.33862,10.4699,0,18.684622,0,19.648924,0,210.38968,0,149.66547,17.82,0.43739632,5.7004399,3.3448329,8.8911858,361.15994,468.22659,5.6825762,0,0,0,320.00992,24.790518,5.6825762,397.75699,1406,32,122,0.090014674,0.12946966,1.0,0,0,0 103,Clc1cc(Cl)ccc1C1(OC(CO1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1ccnc1,Ketoconazole ,,,,,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,8/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,76.398201,0,0,3,4,5,0,17,0,64,0,5,36,25,109.18263,1.7059786,0,0,26,2,0,28,0,4,4,0,0,1.0890385,-2.7241893,-0.63996249,0.68742931,2.6981297,-2.8588212,-0.48085546,0.80591482,2.6992028,-2.428977,-0.4067744,0.85431087,2.9303765,45.415794,8,0.2,17,68,1,40,3,8,0.2,50,0,25.122746,21.490234,15.8006,17.562267,17.415453,12.637375,6.8127842,8.6353951,2,2,0.79736197,19,0,-0.84790081,-0.3979997,0.059161883,2.8004856,-0.98677152,-0.30917606,0.16445385,2.8633776,-0.51913023,-0.18947332,0.22158597,3.0565557,27.5625,12.453062,6.7818666,23.103285,10.383147,5.6336322,6.6634669,8,0,1,1,4.0300002,-5.6045799,13.972563,0,1,28,0,5,10,3,5.9660001,-5.9660001,2.905144,-2.905144,0.075891376,0.1177429,148.29434,162.61783,9.1703148,0,14.058075,0,0,73.529427,71.4188,0,0,5.6825762,13.566921,7.5112681,0.91930634,0.33944675,0.052902617,0.08069364,0.66055322,0.027791021,465.0307,171.70898,26.760765,40.81884,334.14056,14.058075,0.47368422,0.89999998,5.9660001,-5.9660001,0.11800201,0.14046262,0.68699408,0.3769173,0.086007155,0.31300589,0.6230827,0.22699875,347.51566,190.66344,43.50668,158.33389,315.1861,114.82722,10,1,5,0.11800201,0.14046262,1,4.7837,14.124202,27.06772,52.330643,115.61083,3.185575,0,7.0012131,174.71654,0,138.06305,13.7918,45.861992,32.808823,3.1243138,21.898865,2.7567475,193.15611,120.86961,111.62331,69.059998,0.33426812,6.321928,4.0425887,10.01379,505.84955,666.4978,26.760765,0,0,0,420.30991,38.848595,26.760765,531.44,4692,56,194,0.53069955,0.80784172,1.0,2,4,1 104,Clc1cc(Cl)ccc1CO\N=C(\Cn1ccnc1)/c1ccc(Cl)cc1Cl,Oxiconazole ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,53.170307,0,0,2,3,2,0,17,0,39,0,2,26,20,70.211433,1.8002931,0,0,18,4,0,13,0,3,1,0,0,1.5154516,-2.3421578,-0.6618647,0.68748409,2.3525982,-2.3029563,-0.45362198,0.95532596,2.4636061,-2.0529342,-0.42271951,0.96196932,2.653666,21.107691,6,0.21428572,17,41,1,28,2,6,0.21428572,23,0,18.518297,16.395828,10.110366,11.819627,12.524878,9.0781746,4.7665076,6.5824828,0,0,0.89257342,13,0,-0.84794259,-0.39551711,0.062007234,2.4176786,-0.80990809,-0.27381903,0.32108128,2.558356,-0.4856438,-0.1647595,0.37041819,2.7240002,20.727041,9.9722996,5.9972839,18.901457,9.0589914,5.433042,6.5856977,4,0,1,1,6.29,-6.9149699,10.754277,0,1,18,1,3,6,1,3.3499999,-3.349,1.5274634,-1.5274634,0.068211913,0.2166439,49.259609,96.833183,19.216679,0,0,0,0,63.483059,130.58269,10.885262,0,11.584935,0,0,0.96966064,0.56707752,0.030339334,0.030339334,0.43292248,0,370.2605,216.53595,11.584935,11.584935,165.30946,0,0.46153846,0.85714287,3.3499999,-3.349,0.12656717,0.16870707,0.80604905,0.61093271,0.10270154,0.19395095,0.38906726,0.091249406,307.78613,233.28186,39.216114,74.05928,148.56355,34.84317,7,1,3,0.12656717,0.16870707,1,6.6506,0,21.44137,11.218763,0,6.37115,19.399862,14.002426,157.07335,0,195.96042,10.6887,11.218763,38.084484,0,20.373575,0,196.43919,2.7567475,156.59457,39.41,0.41210872,5.8073549,3.4781201,9.1171932,381.84543,480.78284,16.567839,0,0,0,318.63181,37.392429,16.567839,429.134,1794,36,132,0.20697325,0.21613251,1.0,0,0,0 105,Clc1cc(Cl)ccc1Oc1ccc(Cl)cc1O,Triclosan,,,0,Fourches,,,,,,,,,,,,,,,,,,,,0/1,Fourches,Negative,0,33.931553,0,0,1,1,1,0,12,0,24,1,2,17,15,40.613178,1.6922158,0,0,12,3,0,7,0,0,2,0,0,1.8502251,-2.2098379,-0.69975466,0.70483375,2.2022376,-2.0018198,-0.49563381,0.93998516,2.4648471,-1.889199,-0.44292352,0.99253076,2.5239081,10.828449,2,0.11111111,12,25,0,18,1,2,0.11111111,13,0,12.413849,10.721244,6.4641018,7.7067423,8.0585508,5.808763,3.4760678,4.932653,0,0,0.93132657,10,0,-0.75286448,-0.42378467,0.054629561,2.1736965,-0.76196837,-0.21868385,0.41021547,2.4290736,-0.42773768,-0.17344132,0.41602409,2.4891346,13.432098,5.7600002,3.4844444,12.962727,5.5457377,3.3486061,4.2286992,2,1,1,1,5.0539999,-5.0085101,6.9493947,0,1,12,1,2,2,1,2.1270001,-2.128,1.0810242,-1.0810242,0.20112625,0.33045098,9.0394926,30.112062,25.375559,0,10.324173,0,0,73.529427,88.745842,0,0,0,0,10.271297,0.91675162,0.69744569,0.041517325,0.083248377,0.30255431,0.041731052,226.80238,172.54655,10.271297,20.595469,74.851288,10.324173,0.5,1,2.1270001,-2.128,0.21156558,0.25,0.92687201,0.69744569,0.031396959,0.073128015,0.30255431,0.041731052,229.30614,172.54655,7.7675405,18.091713,74.851288,10.324173,5,0,2,0.21156558,0.25,1,5.1447001,36.385113,0,0,0,0,0,10.50182,105.85911,0,133.17622,6.9652801,0,36.385113,0,26.232103,0,105.85911,0,117.44593,29.459999,0.54234898,5.1699252,3.0159414,7.8621507,247.39784,310.89523,0,0,0,0,222.5316,2.503756,13.566921,289.54498,536,24,86,0.39198294,0.027190058,0.2,0,0,0 106,Clc1cc(Cl)ccc1Oc1ccccc1CC(O)=O,Fenclofenac,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,38.073929,0,0,1,2,2,0,12,0,29,2,4,19,15,47.604313,1.641528,0,0,14,2,0,10,0,0,3,0,0,1.8883924,-2.3037801,-0.61921203,0.65814322,2.3537433,-2.316258,-0.47689193,0.89856511,2.4580781,-2.0332248,-0.40566394,0.91649216,2.6174922,14.64607,4,0.2,12,30,1,20,2,4,0.2,17,0,13.828063,11.280056,7.7485585,9.1209555,9.0585508,6.2423635,4.272491,5.932653,0,0,0.86132538,10,0,-0.7522465,-0.44921541,0.06829644,2.3035769,-0.88947803,-0.29315004,0.31412527,2.4841971,-0.45903739,-0.21437231,0.32002485,2.6006577,15.39,7.1358023,4.5,13.121948,6.0268083,3.77263,4.1622877,3,1,1,0,4.4980001,-4.6670399,7.539372,0,1,12,1,2,4,0,2.931,-2.9330001,1.3739322,-1.3739322,0.1921692,0.24092975,13.050518,51.537281,8.458519,0,10.324173,14.708499,0,51.228157,95.928604,0,0,0,13.566921,10.271297,0.8183738,0.63549429,0.08859355,0.18162623,0.36450568,0.09303268,220.20308,170.99498,23.838217,48.870888,98.078995,25.032671,0.5,1,2.931,-2.9330001,0.22483794,0.22161609,0.79534084,0.63549429,0.07928846,0.20465913,0.36450568,0.12537068,214.00552,170.99498,21.334461,55.068447,98.078995,33.733986,5,0,2,0.22483794,0.22161609,1,4.4127698,10.999887,7.7454643,23.862217,25.385227,3.185575,18.868406,7.0012131,123.50229,0,88.784142,7.4317799,23.862217,10.999887,25.385227,20.673645,0,142.3707,7.7454643,78.297287,46.529999,0.5023343,5.321928,3.1008263,8.2026129,269.07397,344.97647,0,0,0,0,213.79692,17.212255,27.133842,297.13699,728,26,94,0.053001337,0.067339629,0.1,0,0,1 107,Clc1cc(Cl)ccc1[C@@]1(OC(CO1)COc1ccc(N2CCN(CC2)C(C)C)cc1)Cn1ncnc1,Terconazole,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,78.696587,0,0,3,4,6,0,17,0,67,0,6,36,25,112.27193,1.6757004,0,0,26,2,0,31,0,5,3,0,0,1.0889887,-2.7839587,-0.55648583,0.54296869,2.7003202,-2.8905864,-0.44261152,0.80591482,2.6955988,-2.4923944,-0.31447753,0.85431087,2.9665027,47.737415,8,0.2,17,71,0,40,4,8,0.2,54,0,25.122746,22.0292,16.3006,17.85516,17.415453,12.98921,7.1341515,8.7127457,2,1,0.78320765,19,0,-0.85452431,-0.37802649,0.015019861,2.8284297,-0.9867425,-0.30168119,0.16445385,2.8812861,-0.52345729,-0.1788225,0.19305076,3.0821292,27.5625,12.453062,6.7818666,24.009647,10.803266,5.866447,7.2050724,8,0,0,2,4,-6.07723,14.15449,0,1,28,0,5,11,4,5.9510002,-5.9510002,2.74176,-2.74176,0.079714097,0.12475929,133.32388,102.59625,69.101883,0,1.1085443,0,0,111.02478,71.4188,0,9.4210396,5.6825762,0,7.5112681,0.97202134,0.40114018,0.025810109,0.02797867,0.59885979,0.0021685604,496.88663,205.05846,13.193845,14.302389,306.13055,1.1085443,0.47368422,0.89999998,5.9510002,-5.9510002,0.11829945,0.14081667,0.70876634,0.3321113,0.044239767,0.29123366,0.6678887,0.2469939,362.31357,169.77165,22.614883,148.87546,341.41739,126.26057,10,1,5,0.11829945,0.14081667,1,5.0405998,14.124202,38.349422,32.450394,115.61083,3.185575,0,7.0012131,157.07335,0,171.38907,14.0168,21.999775,49.349308,3.1243138,25.880835,2.7567475,175.51292,115.61083,144.94931,64.879997,0.33426812,6.321928,4.0425887,10.01379,511.18903,679.86053,22.614883,0,0,0,415.81891,50.689579,22.614883,532.47198,4692,56,194,0.25548819,0.72715455,0.9,2,4,0 108,Clc1cc(Cl)ccc1[C@@]1(OC(CO1)COc1ccc(N2CCN(CC2)c2ccc(N3C=NN(C(CC)C)C3=O)cc2)cc1)Cn1ncnc1,Itraconazole,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,,,severe hepatotoxic,0,LiuZ_OBrien,,,,,,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers,Positive,1,103.30614,0,0,3,4,7,0,23,0,87,0,7,49,32,147.58994,1.696436,0,0,35,2,0,38,0,8,4,0,0,0.80673105,-2.7235858,-0.58645993,0.59113777,2.7002428,-2.8536105,-0.45912588,0.80591482,2.6955874,-2.4148068,-0.34604669,0.85431087,2.9360981,60.307865,11,0.2,23,93,2,55,5,11,0.2,68,0,33.959244,28.872948,21.394459,23.829851,23.813633,17.16353,9.4935236,11.883743,3,2,0.78418261,27,0,-0.83613062,-0.39788041,0.029817786,2.8769913,-1.0168697,-0.31104359,0.16445385,2.9389379,-0.52541465,-0.18233219,0.19305076,3.1482177,37.320992,16.989586,8.707819,29.828983,13.51236,6.9015622,8.2257128,12,0,0,3,6.1440001,-8.5733099,18.799877,0,1,39,0,7,14,5,8.1960001,-8.1960001,3.772701,-3.772701,0.093113385,0.090667151,141.14287,133.76869,94.604195,0,1.1085443,0,17.440542,149.99803,90.166473,0,18.842079,19.249496,0,7.5112681,0.93275797,0.42409274,0.039714288,0.067242041,0.57590723,0.027527753,628.52234,285.76736,26.760765,45.309853,388.06485,18.549088,0.48148149,0.9285714,8.1960001,-8.1960001,0.085895561,0.102245,0.68754703,0.35881221,0.067676857,0.312453,0.64118779,0.24477613,463.29132,241.77922,45.602844,210.54088,432.05298,164.93803,14,1,7,0.085895561,0.102245,1,6.8206,20.372829,43.056854,49.235924,115.61083,3.185575,16.663008,7.0012131,227.64609,18.868406,200.76479,19.007299,45.861992,65.889793,9.372942,25.880835,8.2702427,264.95407,120.44079,161.73485,100.79,0.26834276,6.7813597,4.5460687,10.878242,673.83221,899.85034,45.602844,0,0,0,508.2605,92.920639,45.602844,705.64697,12096,81,268,0.47731307,0.87181431,0.8,4,4,1 109,Clc1cc(Cl)ccc1[C@H](OCc1ccsc1Cl)Cn1ccnc1,Tioconazole,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu Rodgers,Negative,0,49.270309,0,0,2,3,2,0,16,0,36,0,2,23,19,67.256699,1.8682415,0,0,16,3,0,13,0,2,1,0,1,1.5821719,-2.510916,-0.66623372,0.74772561,2.5054314,-2.3741608,-0.47563681,0.95310003,2.6482008,-2.2539632,-0.44745141,0.98987436,2.758913,22.967691,6,0.23999999,16,38,0,25,5,6,0.23999999,22,0,16.233841,15.039467,9.1103659,10.53517,11.13103,8.8875723,3.9938524,5.357738,1,0,0.8894015,10,0,-0.85164905,-0.38699213,0.09983737,2.4949548,-0.80749929,-0.25179797,0.30876854,2.664681,-0.50830966,-0.16971199,0.36800459,2.7819307,17.811199,8.3927336,4.7593293,17.425411,8.2024832,4.6478195,6.2144194,3,0,1,1,5.3189998,-5.7294302,9.9190178,0,1,16,1,3,6,1,3.0209999,-3.02,1.5225469,-1.5225469,0.11205074,0.2400974,49.005249,96.299789,9.1703148,19.760618,0,0,0,33.214157,113.25565,14.230966,0,5.6825762,0,2.503756,0.97614169,0.49220562,0.023858298,0.023858298,0.50779438,0,334.93674,168.8871,8.1863317,8.1863317,174.23598,0,0.5,1,3.0209999,-3.02,0.15259847,0.18708609,0.83102041,0.58610564,0.072662696,0.16897959,0.41389436,0.096316889,285.14227,201.10637,24.932247,57.980793,142.01671,33.048546,5,0,3,0.15259847,0.18708609,1,6.4912,0,18.684622,10.999887,0,6.37115,0,8.6746454,137.603,6.4686494,188.08946,9.6069002,10.999887,18.684622,0,21.514444,0,176.96883,0,148.72362,27.049999,0.45137304,5.643856,3.1873362,8.7786655,343.12308,435.93134,8.1863317,0,0,0,300.89288,24.790518,8.1863317,387.71799,1217,30,118,0.16883364,0.39216667,0.6,0,0,0 110,Clc1cc(N)cc(Cl)c1,3 5-Dichloroaniline hydrochloride,,,,,,,,,,,0,LiuZ_Pfizer,,,,,,,,,,,,0/1,LiuZ_Pfizer,Negative,0,19.353966,1,1,0,0,0,0,6,0,14,1,1,9,8,24.183554,1.7273967,0,0,6,2,0,5,0,1,0,0,0,2.4033213,-2.1994829,-0.63776124,0.62885529,2.1466031,-2.3216794,-0.29309151,0.98277587,2.3650489,-1.8451245,-0.29131201,0.98687708,2.5004146,5.6460352,0,0,6,14,0,9,2,0,0,8,0,6.8533711,6.077188,3.2320509,3.8533711,4.1815405,3.1546195,1.7320508,2.4494898,0,0,0.92343158,4,0,-0.81132531,-0.39655259,0.028682154,1.9062049,-1.334216,-0.10692436,0.40852281,2.1341145,-0.4062309,-0.078105532,0.41472408,2.2461984,7.1111112,2.7222223,2,7.0133772,2.6796961,1.9651537,2.088191,1,2,1,0,2.529,-2.5743401,3.952908,1,1,6,1,1,0,0,1.704,-1.704,0.5453577,-0.5453577,0.22723019,0.55409867,15.739044,12.796158,17.238026,0,0,0,0,36.764713,59.163895,0,0,0,0,6.6511192,0.95516694,0.69145727,0.044833079,0.044833079,0.30854276,0,141.70183,102.57973,6.6511192,6.6511192,45.773228,0,0.25,0.33333334,1.704,-1.704,0.23474178,0.52816904,0.8389709,0.69145727,0.044833079,0.16102912,0.30854276,0.11619604,124.46381,102.57973,6.6511192,23.889145,45.773228,17.238026,3,0,1,0.23474178,0.52816904,1,2.5755999,32.897186,0,0,0,0,0,7.0012131,52.929554,0,81.054039,4.08744,0,0,0,7.0012131,2.7567475,85.826744,0,78.297287,26.02,0.7642045,4.1699252,1.9591479,6.0257225,148.35295,175.45317,0,0,0,17.742489,122.32842,0,17.742489,162.019,84,9,42,0.18388467,0.0022249585,0.0,0,0,0 111,Clc1cc(N)cc(Cl)c1\N=C/1\NCCN\1,Apraclonidine,0,Zhu LD,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,31.267929,1,1,0,0,1,0,6,0,25,3,4,15,10,44.347797,1.773912,0,0,9,2,0,10,0,4,0,0,0,1.8996518,-2.3912189,-0.67342114,0.6763736,2.5183575,-2.5939589,-0.34624851,0.93676776,2.428648,-2.1393142,-0.32925081,0.9669854,2.8126955,13.75207,1,0.0625,6,26,1,16,2,1,0.0625,19,0,10.836499,9.3612652,5.0689139,5.7151785,7.1647038,5.2315893,2.1547005,2.7996597,0,0,0.88529748,8,0,-0.8503319,-0.41933557,0.058832068,2.2308068,-1.3342329,-0.2689029,0.33198112,2.346833,-0.50988191,-0.12245732,0.38662729,2.5456333,11.484375,4.8884296,2.7654321,9.9284191,4.1789021,2.3424077,2.7659929,4,4,1,0,1.788,-2.8612599,5.9811325,1,1,12,1,2,2,0,3.8210001,-3.8210001,1.4321293,-1.4321293,0.13851932,0.24726102,33.084202,34.631809,23.937576,32.919601,0,0,0,24.509808,59.163895,0,0,5.6825762,0,6.9249015,0.94291496,0.43594873,0.057085026,0.057085026,0.56405127,0,208.24689,96.281181,12.607477,12.607477,124.57319,0,0.5,1,3.8210001,-3.8210001,0.14394137,0.23554043,0.59634143,0.43594873,0.057085026,0.40365854,0.56405127,0.34657353,131.70462,96.281181,12.607477,89.14975,124.57319,76.542274,4,0,2,0.14394137,0.23554043,1,1.7559,68.918686,1.8990928,0,36.879158,0,16.78553,7.0012131,35.286369,0,83.810783,6.39748,0,16.78553,36.0215,7.0012131,5.513495,68.183556,38.778248,78.297287,62.439999,0.59002918,5,2.7746103,7.5115027,220.85437,276.87076,5.6825762,0,0,29.107641,153.8185,15.681574,34.790218,245.11299,365,19,76,0.23038159,0.015077677,0.0,0,0,0 112,Clc1cc(N)ccc1C(OCCN(CC)CC)=O,Chloroprocaine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,41.533066,1,0,0,1,2,0,6,0,37,1,3,18,13,59.933434,1.6198226,0,0,13,1,0,19,0,2,2,0,0,2.2619238,-2.6683378,-0.22748357,0.12392125,2.5711935,-2.7461026,-0.054506008,0.2595197,2.5217173,-2.3930895,0.057449989,0.27677545,2.8357971,25.384933,6,0.33333334,6,37,1,18,6,7,0.3888889,30,0,13.543606,11.535432,8.5604782,9.2591486,8.5789175,6.4034762,3.9022474,4.7138734,0,0,0.75160044,11,0,-0.85588503,-0.38248247,-0.036078755,2.4181879,-1.3342618,-0.22096117,0.054200001,2.4442441,-0.52179831,-0.1244407,0.065805919,2.6686454,16.055555,8.2268429,5.2674899,13.946888,7.0833755,4.5057173,5.4883914,4,2,1,0,2.3610001,-2.7740901,7.3956156,1,1,6,1,1,6,0,3.3369999,-3.3369999,1.4816041,-1.4816041,0.19928734,0.20931408,71.076508,43.006508,17.238026,0,0,14.708499,0,63.149361,67.077301,0,0,0,13.566921,9.1548758,0.87480587,0.51157093,0.075998224,0.12519415,0.48842904,0.049195923,261.5477,152.94846,22.721796,37.430294,146.02954,14.708499,0.45454547,0.83333331,3.3369999,-3.3369999,0.18999101,0.26970333,0.63476717,0.29790974,0.075998224,0.36523286,0.70209026,0.28923464,189.78142,89.068459,22.721796,109.19659,209.90955,86.474792,6,0,1,0.18999101,0.26970333,1,2.4208,32.897186,10.869778,10.999887,76.244995,27.047791,0,3.5006065,52.929554,0,108.55742,7.3934898,34.862103,3.1243138,0,6.6861815,2.7567475,85.826744,83.990456,105.80067,55.560001,0.50325835,5.1699252,3.2584417,8.0097723,298.978,360.24457,13.566921,0,0,17.742489,232.20917,17.212255,31.30941,270.75998,700,24,82,0.14403796,0.031015307,0.0,0,0,0 113,Clc1cc(N2CCN(CC2)CCCN2N=C(N(CCOc3ccccc3)C2=O)CC)ccc1,Nefazodone,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,1,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,74.621376,0,0,3,4,4,0,12,0,65,0,4,33,24,101.74786,1.5653517,0,0,25,1,0,32,0,5,2,0,0,1.1227237,-2.7716341,-0.60058367,0.61369562,2.6787159,-2.8864267,-0.48061225,0.75219798,2.5973036,-2.4820035,-0.39066595,0.80070394,2.9608436,46.196625,10,0.27777779,12,68,2,36,4,10,0.27777779,54,0,23.045395,19.953678,15.76722,17.321779,16.135361,12.088209,7.2927108,9.0648451,0,0,0.73248047,20,0,-0.85442621,-0.39480796,0.04799008,2.800036,-0.98958129,-0.289958,0.15460099,2.7967091,-0.52181476,-0.18888573,0.17626196,3.0557539,26.074074,13.347222,7.4921956,21.074999,10.712407,5.9824004,6.8413324,7,0,1,0,4.3249998,-4.89358,13.179192,0,1,23,0,4,12,2,5.3369999,-5.3379998,2.3798156,-2.3798156,0.14572142,0.14410152,171.58612,100.58292,11.190562,0,0,0,17.440542,69.97583,97.349243,0,9.4210396,13.566921,0,2.503756,0.93211091,0.39062029,0.032556981,0.067889117,0.60937971,0.03533214,460.10571,192.81679,16.070677,33.511219,300.80014,17.440542,0.5,1,5.3369999,-5.3379998,0.12928611,0.15698764,0.67298448,0.33501241,0.051642708,0.32701549,0.66498762,0.27537277,332.19656,165.3678,25.491716,161.42039,328.24915,135.92867,10,0,4,0.12928611,0.15698764,1,4.3922,14.124202,16.408297,0,150.00331,0,16.663008,3.5006065,158.78867,37.736813,104.33705,13.3193,23.862217,36.913315,3.1243138,8.7440348,2.7567475,196.52547,157.16118,72.474655,51.619999,0.3512581,6.1699252,4.0999079,9.7490063,493.61694,641.67853,25.491716,0,0,0,416.71667,28.631105,25.491716,470.017,4032,48,168,0.32586548,0.84272581,0.9,2,0,1 114,Clc1cc(N2CCN(CC2)CCCN2N=C3N(C=CC=C3)C2=O)ccc1,Trazodone,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,0,1,Chen,5/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,56.591446,0,0,1,2,3,0,6,0,48,0,3,26,18,77.650444,1.6177175,0,0,19,1,0,22,0,5,1,0,0,1.1434498,-2.7715662,-0.61011809,0.61006296,2.6769917,-2.8863266,-0.45333531,0.76509494,2.5952871,-2.4819071,-0.41473544,0.8291477,2.9597182,33.348553,5,0.1724138,6,51,4,29,4,5,0.1724138,41,0,17.93251,15.346759,11.568549,12.916003,12.70351,9.3547125,5.1100426,6.5412416,0,0,0.75839031,15,0,-0.85440868,-0.40253663,0.060155094,2.712363,-0.98692673,-0.30390209,0.16782585,2.7146308,-0.51989961,-0.18776284,0.20683835,2.976193,19.322235,9,4.716269,15.18558,7.0004883,3.6414165,4.0887108,6,0,1,0,2.668,-3.7669599,10.16061,0,1,22,1,4,7,0,4.5110002,-4.5110002,1.8214496,-1.8214496,0.19271991,0.16460595,158.30379,42.653858,0,11.190562,0,0,17.440542,69.97583,54.091755,9.4210396,0,13.566921,0,0,0.91767442,0.39043614,0.036020514,0.082325585,0.60956389,0.046305075,345.63684,147.05554,13.566921,31.007463,229.58876,17.440542,0.46666667,0.875,4.5110002,-4.5110002,0.15295944,0.18576813,0.65279442,0.41179475,0.061033607,0.34720561,0.58820522,0.286172,245.87129,155.10014,22.987961,130.77301,221.54416,107.78506,8,0,4,0.15295944,0.18576813,0.61538464,2.9867001,3.1243138,16.408297,0,110.63747,0,16.663008,3.5006065,140.71664,18.868406,65.767609,10.4378,23.862217,25.913427,3.1243138,3.5006065,2.7567475,159.58505,117.79534,39.148643,42.389999,0.42228913,5.8579812,3.748698,9.0490131,376.64432,490.34381,22.987961,0,0,0,309.36575,28.631105,22.987961,371.87198,2003,39,138,0.2773315,0.88488817,0.6,0,0,1 115,Clc1cc(NC(=O)N(C)C)ccc1Cl,Dichlorophenyl Succinimide,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,29.86993,0,0,1,1,1,0,6,0,24,1,2,14,10,44.290493,1.8454373,0,0,9,2,0,10,0,2,1,0,0,2.347157,-2.4679551,-0.58818877,0.57827425,2.372102,-2.594326,-0.21504366,0.80121166,2.3918123,-2.1674027,-0.22249332,0.85737514,2.6731753,15.37007,2,0.14285715,6,24,1,14,4,3,0.21428572,17,0,10.715178,9.3552999,5.7320509,6.4307213,6.5029078,4.6940856,1.7380339,2.4663265,0,0,0.86512601,8,0,-0.84230947,-0.3999747,0.010690744,2.1638072,-1.0109186,-0.21328841,0.27631834,2.2888417,-0.49894574,-0.12731726,0.27067789,2.4702706,12.071428,5.1855955,3.5918367,10.741385,4.5697246,3.1418352,3.5060837,3,1,1,0,2.257,-2.7907801,5.8077283,0,1,6,1,1,1,0,2.5810001,-2.5810001,1.1446613,-1.1446613,0.28183731,0.28861725,78.769249,21.835651,0,8.6190128,0,0,17.440542,36.764713,59.163895,0,0,13.566921,0,0.13689101,0.86819822,0.46396053,0.057994049,0.13180181,0.53603947,0.073807761,205.15251,109.63242,13.703812,31.144354,126.66445,17.440542,0.5,1,2.5810001,-2.5810001,0.26733825,0.25571483,0.63503224,0.46396053,0.057994049,0.36496779,0.53603947,0.30697373,150.05612,109.63242,13.703812,86.240746,126.66445,72.536934,4,0,1,0.26733825,0.25571483,1,3.0869,0,25.965021,0,0,0,65.794373,7.0012131,52.929554,0,104.91625,5.91677,23.862217,3.1243138,0,7.0012131,20.767498,52.929554,4.8299561,144.09166,32.34,0.59167278,4.8073549,2.813458,7.2928128,236.29688,269.4382,13.566921,0,0,5.6825762,190.12735,17.440542,19.249496,233.09799,321,18,66,0.17429368,0.027332082,0.0,0,0,1 116,Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(O)=O,Furosemide,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,NA ,,Rodgers,0,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Rodgers(NA) Chen,Positive,1,39.744724,0,0,3,5,4,0,11,0,32,4,8,21,10,65.317062,2.0411582,0,0,12,1,0,11,0,2,5,0,1,1.9682306,-2.3767881,-0.62318337,0.72193617,2.4112983,-2.5715327,-0.48990574,0.83167654,2.4773343,-2.0696931,-0.44363832,0.90409487,2.7433565,21.795277,5,0.22727273,11,33,1,22,3,5,0.22727273,21,0,15.620955,12.110053,6.5938582,7.7067423,9.7867126,7.5711322,3.2135956,4.4494896,0,0,0.92991853,10,0,-0.8451857,-0.43387857,0.12925312,2.4127376,-1.348271,-0.36941594,0.2274574,2.4944599,-0.46980354,-0.19665365,0.29530683,2.6939375,17.355371,7.0507812,4.4875345,15.75689,6.3688869,4.0377479,4.7787552,7,4,1,0,0.82300001,-3.63111,7.740808,0,1,11,1,2,5,0,5.4829998,-5.4829998,2.1289914,-2.1289914,0.1413243,0.21912025,34.043186,71.752968,25.862665,0,10.324173,14.708499,4.1846013,36.764713,29.581947,0,9.0437498,32.016521,13.703812,10.271297,0.70844644,0.44954109,0.1915828,0.29155359,0.55045891,0.09997078,207.04922,131.38203,55.991631,85.208908,160.8761,29.217274,0.5,1,5.4829998,-5.4829998,0.26390663,0.17836951,0.52362996,0.59804988,0.22252719,0.47637007,0.40195009,0.25384286,153.03511,174.78494,65.035378,139.22302,117.47318,74.187645,5,0,2,0.26390663,0.17836951,1,2.1571,31.291433,73.927902,6.6407428,25.385227,32.496613,11.058081,3.5006065,90.479164,0,60.344971,7.6024199,81.541252,0,26.935961,12.135002,52.058933,108.91875,7.7454643,45.789387,122.63,0.46827638,5.4594316,3.1737554,8.4964733,292.25812,355.67416,32.016521,0,0,25.817696,130.72787,57.834858,84.968063,330.74799,939,30,108,0.080302596,0.063686639,0.0,0,0,1 117,Clc1cc(NCc2sccc2)c(cc1S(=O)(=O)N)-c1[nH]nnn1,Azosemide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,44.638721,0,0,3,5,6,0,16,0,34,5,11,23,13,72.390663,2.1291373,0,0,12,1,0,11,0,6,2,0,2,1.6559384,-2.3966866,-0.6064257,0.77169329,2.4010198,-2.5706921,-0.48666006,0.8369118,2.5085177,-2.0621529,-0.45285892,1.0106575,2.7459209,21.861277,5,0.2,16,36,0,25,3,5,0.2,20,0,16.449383,13.912729,6.5938582,7.7067423,10.948508,9.1202679,3.2135956,4.4494896,0,0,0.94625783,10,0,-0.82256186,-0.39676067,0.13850769,2.4544084,-1.348271,-0.39060786,0.20719479,2.5697868,-0.46380678,-0.18591681,0.35685542,2.7581565,17.811199,7.4861112,4.3456788,16.290924,6.8180809,3.945174,4.8292537,8,4,1,0,1.327,-4.3530502,8.9661074,0,1,16,1,3,5,0,5.02,-5.0190001,1.7919804,-1.7919804,0.16786328,0.15848707,62.240208,29.316448,13.13876,39.570194,0,0,4.1846013,38.57391,58.276356,23.652004,9.0437498,35.891876,0.13689101,0,0.87194216,0.52726626,0.11473217,0.12805787,0.47273374,0.013325695,273.81165,165.57478,36.02877,40.213371,148.45021,4.1846013,0.5,1,5.02,-5.0190001,0.28824702,0.19485953,0.6005826,0.58829731,0.20309755,0.3994174,0.41170272,0.19631985,188.59796,184.74005,63.777706,125.42705,129.28494,61.649342,5,0,3,0.28824702,0.19485953,1,2.1075001,31.291433,115.92641,23.303751,0,1.3584013,1.5507339,3.5006065,91.902245,0,91.622658,8.7847605,48.171688,49.743977,18.213741,4.8590078,57.572426,104.82832,0,77.067078,126.65,0.45137304,5.643856,3.1948922,8.7742662,314.02499,391.90692,45.176025,0,0,25.817696,172.45764,21.296171,102.99531,370.845,1176,32,122,0.024790453,0.27004039,0.0,0,0,0 118,Clc1cc(Nc2c3cc(NC(=O)\C=C\CN(C)C)c(OCC)cc3ncc2C#N)ccc1OCc1ncccc1,Neratinib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,83.322998,0,0,3,4,7,0,22,0,69,2,9,40,29,113.13536,1.6396428,0,0,30,1,0,29,0,6,3,0,0,1.3349823,-2.5534873,-0.54361165,0.57200408,2.4246905,-2.6293082,-0.44547072,0.69151151,2.4916956,-2.2591157,-0.36043391,0.74418789,2.7138116,43.513004,11,0.25581396,23,72,2,43,5,13,0.30232558,46,1,28.484552,23.197016,18.049524,20.664562,19.371744,12.965544,7.8110018,10.681002,0,0,0.75175017,21,0,-0.85940933,-0.40973407,0.045869611,2.6670227,-0.99781805,-0.31350902,0.15606116,2.8177476,-0.51364642,-0.18618874,0.18310052,2.9775102,32.904274,16.740786,9.7567568,24.475649,12.351744,7.1580496,7.5579238,9,2,0,2,4.3000002,-6.3754101,15.673453,0,1,24,0,4,12,4,6.849,-6.8509998,3.0056314,-3.0056314,0.082825378,0.11406945,121.46595,133.43422,37.377037,8.6190128,12.949531,0,0,151.00938,54.091755,0,17.742489,0,25.068964,5.1444035,0.92386192,0.4463852,0.053295504,0.076138102,0.5536148,0.022842597,523.73987,253.05699,30.213367,43.162899,313.84576,12.949531,0.47619048,0.90909094,6.849,-6.8509998,0.089940138,0.11823092,0.63491154,0.35294738,0.10621004,0.36508849,0.64705259,0.25887844,359.93307,200.08684,60.210762,206.96967,366.81592,146.7589,11,0,4,0.089940138,0.11823092,1,6.198884,21.999775,77.975655,23.862217,87.026939,5.9423227,65.794373,3.5006065,215.57765,0,112.15802,15.74594,23.862217,89.754501,0,36.531532,49.008846,231.78682,44.624619,138.26903,112.4,0.302118,6.4262648,4.0881591,10.347916,566.90277,741.00946,47.682076,0,0,11.365152,449.24136,33.249039,59.047226,557.05402,6020,62,202,0.86694241,0.94453782,1.0,4,4,0 119,Clc1cc(Nc2ncnc3c2cc(OCCCN2CCOCC2)c(OC)c3)ccc1F,Gefitinib,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,1,Ekins,,,,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Positive,1,64.266029,0,0,3,4,6,0,16,0,55,1,7,31,22,97.073303,1.7649691,0,0,22,1,1,24,0,4,3,0,0,1.2737107,-2.7310305,-0.58295596,0.53864491,2.652065,-2.8311343,-0.48458341,0.71701378,2.5754693,-2.463758,-0.33673742,0.7602613,2.908016,38.887966,8,0.23529412,17,58,0,34,4,8,0.23529412,41,0,21.631182,17.992092,13.413849,14.811191,15.135362,10.49348,5.6427345,7.0993195,0,0,0.79166424,17,0,-0.84910798,-0.4196406,-0.0027670071,2.654614,-0.95864463,-0.28937417,0.19174151,2.7486482,-0.52042389,-0.19208248,0.17482136,2.9237218,24.134949,11.92344,6.5333333,20.165768,9.8997498,5.3994217,6.4398727,7,1,1,0,3.14974,-5.5871701,11.849739,0,1,23,1,4,10,0,5.0510001,-5.053,2.4704924,-2.4704924,0.057362981,0.15269932,107.60581,115.78858,71.249771,0,0,0,0,69.97583,29.581947,0,0,23.410679,0,7.5112681,0.92726368,0.30692166,0.072736323,0.072736323,0.69307834,0,394.20193,130.47972,30.921947,30.921947,294.64417,0,0.47058824,0.8888889,5.0510001,-5.053,0.093050882,0.16030081,0.5855611,0.28645393,0.044724166,0.4144389,0.71354604,0.36971474,248.93602,121.77841,19.013311,176.18788,303.34549,157.17456,9,0,4,0.093050882,0.16030081,1,4.2756,21.999775,54.706123,20.120907,118.09751,0,35.383869,3.5006065,109.71855,18.868406,69.680283,11.81537,10.999887,73.655266,9.1210184,13.987463,27.812519,123.86986,118.09751,74.532509,68.739998,0.36875206,6.0874629,3.8181329,9.6022654,425.1239,564.51959,18.876421,0,0,5.6825762,345.13919,35.981079,24.558996,446.91,3020,48,160,0.94576937,0.9013164,0.8,2,1,1 120,Clc1cc(Nc2ncnc3c2cc(cc3)-c2oc(cc2)CNCCS(=O)(=O)C)ccc1OCc1cc(F)ccc1,Lapatinib,1,Zhu Calibration,,,0,1,LiuR_2015,,,,,,,,,1,Ekins,,,,1,1,Chen,4/4,Zhu LiuR Ekins Chen,Positive,1,81.62162,0,0,3,4,6,0,27,0,66,2,8,40,27,119.83713,1.8157141,0,0,29,1,1,26,0,4,4,0,1,1.0477121,-2.5953991,-0.64101744,0.66619271,2.6106169,-2.7416465,-0.50921619,0.7837202,2.4945295,-2.2960382,-0.42945835,0.8589437,2.9205186,44.314381,11,0.25,28,70,0,44,7,11,0.25,42,0,28.114309,23.098003,16.833981,19.371668,19.231298,14.833691,7.9152255,10.865306,0,0,0.80823731,23,0,-0.91326159,-0.43567821,0.06959042,2.6357534,-1.121906,-0.31858721,0.19690758,2.7815354,-0.50384897,-0.20252036,0.21190526,2.9374011,31.425619,14.650364,9.25,25.673376,11.903517,7.4871097,7.6400867,8,2,0,2,4.842,-8.9119701,15.523391,0,1,28,0,5,11,4,7.033,-7.0339999,3.6383781,-3.6383781,0.049580816,0.13160171,11.116631,137.79071,101.19572,31.401114,0,0,0,124.75758,54.091755,0,6.5127993,23.410679,0,37.160927,0.88515878,0.46627998,0.11484121,0.11484121,0.53372002,0,466.8663,245.93373,60.571606,60.571606,281.50418,0,0.47826087,0.91666669,7.033,-7.0339999,0.15498365,0.12794995,0.71015209,0.46996897,0.092262939,0.28984791,0.53003103,0.19758499,374.56113,247.87946,48.662971,152.87679,279.55844,104.21381,12,0,5,0.15498365,0.12794995,1,6.6718998,29.010639,99.753494,16.000286,35.673141,8.6343956,41.198521,3.5006065,241.85524,0,103.80269,15.45342,57.679035,59.531059,27.131769,17.378431,36.446915,267.86957,35.673141,77.719086,106.35,0.30726835,6.4594316,4.2750225,10.311557,527.43793,718.93243,45.885433,0,0,5.6825762,385.04291,61.914673,57.250584,581.06799,6645,59,212,0.2869814,0.97860229,1.0,4,4,1 121,Clc1cc(Nc2ncnc3c2nc(nc3)NC2CCN(CC2)C)ccc1F,Falnidamol,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,54.786068,0,0,3,4,5,0,16,0,46,2,7,27,17,78.663094,1.7100673,0,0,18,1,1,19,0,7,0,0,0,1.3107773,-2.7824831,-0.6451838,0.58206618,2.7078435,-2.8352523,-0.48420107,0.79776895,2.6839609,-2.5096929,-0.37433892,0.84105331,2.9746752,30.973932,4,0.13333334,17,49,0,30,3,4,0.13333334,32,0,18.802753,15.540455,10.792529,11.982763,13.08052,9.1101093,4.3432055,5.357738,0,0,0.80498022,15,0,-0.86004919,-0.41833955,0.064983085,2.6319628,-0.98621017,-0.35390815,0.21968074,2.6783192,-0.51737267,-0.19948427,0.23581214,2.899894,20.280001,9.212018,5.1358023,15.641704,7.0292482,3.8877025,4.0722008,7,2,1,0,2.49459,-4.8154001,10.180782,0,1,23,1,4,6,0,5.5760002,-5.5760002,2.1223142,-2.1223142,0.095407277,0.14381795,87.414795,38.327206,76.350853,0,15.681574,0,0,77.406029,29.581947,0,0,34.775829,0.13689101,0,0.85933334,0.39452463,0.097067378,0.14066665,0.60547537,0.043599274,309.08081,141.9007,34.912724,50.594296,217.77443,15.681574,0.46666667,0.875,5.5760002,-5.5760002,0.12912482,0.15584649,0.57039124,0.28153011,0.063957959,0.42960876,0.71846986,0.3656508,205.15555,101.25938,23.004086,154.51958,258.41574,131.51549,8,0,4,0.12912482,0.15584649,1,3.4619999,0,106.28793,13.102986,36.879158,0,32.897186,3.5006065,91.217712,37.736813,61.092518,10.39624,0,85.226547,9.1210184,7.4825754,47.293537,124.66625,36.879158,72.04583,78.860001,0.41024774,5.9068904,3.6059773,9.2032185,359.67511,481.81308,22.730305,0,0,11.365152,255.66983,51.662655,34.095455,387.85001,1986,42,144,0.13329534,0.33473203,0.4,0,0,1 122,Clc1cc(Sc2n(Cc3ccncc3)c(nc2C(C)C)COC(=O)N)cc(Cl)c1,Capravirine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,61.799858,0,0,2,3,3,0,17,0,49,1,4,29,21,90.24366,1.8417073,0,0,20,2,0,20,0,4,2,0,1,1.7432816,-2.5086894,-0.62322807,0.66999865,2.5138934,-2.4704566,-0.36087441,0.8110972,2.6464329,-2.2680464,-0.32925081,0.90658325,2.7745817,31.81814,7,0.22580644,17,51,1,31,4,8,0.25806451,33,0,20.965891,18.261036,12.033015,13.560114,13.829408,10.44784,5.3765502,6.9038501,0,0,0.83127594,11,0,-0.82984865,-0.41221237,0.035808317,2.6595249,-1.3702991,-0.18622056,0.19468494,2.7925639,-0.51820236,-0.11809124,0.27744308,2.9461379,23.658689,11.039481,6.7383409,20.347832,9.4409513,5.7386198,6.6242375,6,2,1,1,5.0250001,-5.8956599,11.923783,0,1,17,0,3,7,2,4.487,-4.487,2.2266223,-2.2266223,0.16100334,0.15529683,76.573624,66.811119,34.817467,17.238026,0,0,19.199511,63.483059,116.41987,0,0,19.249496,8.1863317,6.6511192,0.87568182,0.49924192,0.079525411,0.12431819,0.50075811,0.044792775,375.34317,213.98987,34.086948,53.286461,214.63976,19.199511,0.45454547,0.83333331,4.487,-4.487,0.17383553,0.17829284,0.76980567,0.43200499,0.079525411,0.23019432,0.56799501,0.1506689,329.96152,185.17014,34.086948,98.668106,243.4595,64.581154,6,0,3,0.17383553,0.17829284,1,6.0359001,32.897186,42.786789,10.999887,0,8.2702427,2.6726406,11.412009,122.64464,0,240.39691,11.50234,34.862103,35.47015,2.6726406,19.682251,32.897186,162.01047,7.3166366,177.16885,83.029999,0.3796615,5.9541965,3.3464937,9.4727364,428.62964,542.9942,24.932074,0,0,17.742489,332.7572,32.893829,42.674564,451.37799,2184,42,148,0.012160348,0.29496741,0.9,3,4,0 123,Clc1cc(c(nc1)-c1ccc(nc1)C)-c1ccc(S(=O)(=O)C)cc1,Etoricoxib,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,50.565895,0,0,3,3,4,0,18,0,39,0,4,24,19,68.468681,1.7556071,0,0,18,1,0,15,0,2,2,0,1,1.6316235,-2.4193125,-0.58426303,0.63260508,2.4241354,-2.4339447,-0.43346015,0.82862252,2.4654789,-2.0454741,-0.33770853,0.87147957,2.7885842,25.934105,3,0.11538462,18,41,0,26,3,3,0.11538462,23,0,17.319626,14.765715,10.696153,12.405413,11.342355,9.504427,5.1367512,7.159833,0,0,0.80718011,12,0,-0.88748133,-0.41155609,0.046692949,2.5013931,-0.83006656,-0.3034296,0.17667967,2.6440954,-0.47973853,-0.17273574,0.24027483,2.8124192,18.781065,7.7091413,4.6011772,15.461556,6.289588,3.7296154,4.0519509,4,0,1,0,3.405,-4.87853,9.7800713,0,1,18,1,3,3,0,3.776,-3.776,1.9111128,-1.9111128,0.13271523,0.24735813,81.914429,49.607773,12.796158,20.72374,0,4.1846013,0,82.230736,29.581947,6.5127993,0,0,11.365152,32.016521,0.8562665,0.48863891,0.13108866,0.14373349,0.51136106,0.012644826,283.36758,161.70715,43.381676,47.566277,169.2267,4.1846013,0.5,1,3.776,-3.776,0.31885594,0.17213982,0.82898688,0.49234176,0.13108866,0.1710131,0.50765824,0.039924443,274.33984,162.93256,43.381676,56.594025,168.00131,13.21235,6,0,3,0.31885594,0.17213982,1,4.17592,0,81.742744,6.8792672,0,2.7567475,33.241909,3.5006065,170.24448,0,72.474655,9.5760803,48.171688,33.57106,1.5507339,6.2573543,12.313473,157.931,0,111.0451,59.919998,0.43739632,5.7004399,3.3438225,8.878849,330.93387,444.57117,43.381676,0,0,0,270.36246,6.5127993,43.381676,358.849,1351,38,128,0.12239654,0.21349497,0.7,0,0,1 124,Clc1cc(c2OCC(=O)N(c2c1)C)C(=O)N[C@@H]1C2CCN(C1)CC2,Azasetron,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.141861,0,0,2,3,4,0,6,0,44,1,5,24,16,74.779785,1.6995406,0,0,17,1,0,20,0,3,3,0,0,1.4378244,-2.8918836,-0.5398472,0.55412686,2.8246799,-2.9655273,-0.38198784,0.62186986,2.7996602,-2.6241598,-0.29999673,0.71589613,3.0866358,30.736139,2,0.074074075,6,47,2,27,3,3,0.11111111,39,0,16.84457,14.305107,10.552042,11.275657,11.524878,8.6661119,4.8163323,5.5993195,1,0,0.80055279,11,0,-0.85504699,-0.42708665,0.033491638,2.7891765,-1.1623381,-0.38465533,0.13868906,2.7934358,-0.51981014,-0.18735334,0.16881584,3.0419047,17.415638,6.9575,3.3599999,14.734616,5.8412032,2.80528,3.5861621,6,1,1,0,1.298,-3.2360599,9.0328207,0,1,20,1,4,6,0,3.9960001,-3.997,2.0476418,-2.0476418,0.12448621,0.1698136,103.81213,30.235022,23.409813,8.6190128,0,25.899061,0,68.297081,29.581947,0,0,0,27.133842,2.6406472,0.82581794,0.39938083,0.09315341,0.17418203,0.60061914,0.081028625,263.95502,127.65352,29.774488,55.67355,191.97504,25.899061,0.45454547,0.83333331,3.9960001,-3.997,0.1423924,0.20265199,0.54570556,0.26238659,0.09315341,0.45429447,0.73761344,0.36114106,174.42307,83.866241,29.774488,145.20547,235.76231,115.43099,6,0,4,0.1423924,0.20265199,1,1.5192,32.134953,13.641881,27.844185,76.244995,31.458588,32.897186,3.5006065,35.286369,37.736813,47.148819,9.0775204,47.724434,14.124202,25.54586,15.911578,2.7567475,73.023178,86.762558,72.04583,61.880001,0.44886449,5.7548876,3.2507229,8.8857355,319.62854,436.97055,29.637598,0,0,5.6825762,240.46683,25.899061,35.320175,349.81799,1294,41,134,0.27504566,0.14340213,0.0,0,0,0 125,Clc1cc(cc(Cl)c1N)[C@@H](O)CNC(C)(C)C,Clenbuterol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,40.484276,0,0,1,2,2,0,6,0,35,3,5,17,14,57.446705,1.6413344,0,0,12,2,0,18,0,2,1,0,0,2.4573975,-2.7031264,-0.3786594,0.48873293,2.6267834,-2.7885659,-0.21113819,0.53630412,2.6303403,-2.4327679,-0.18741053,0.65359992,2.8917,20.517727,3,0.17647059,6,35,0,17,7,4,0.23529412,29,0,13.215178,11.731508,7.9391575,8.5080719,7.704196,6.1359448,3.851624,4.5412416,1,0,0.79920697,9,0,-0.84423512,-0.32339984,0.013461167,2.5110426,-1.3342001,-0.19143331,0.16570707,2.5888667,-0.52298439,-0.078105532,0.21740822,2.7692983,15.058824,5.7600002,4.6390533,14.95323,5.7169781,4.6027231,5.0286636,3,4,1,0,2.9059999,-3.09393,7.1795759,1,1,6,1,1,4,0,3.2780001,-3.2780001,1.3873228,-1.3873228,0.15157749,0.27817196,66.811119,26.74058,25.857038,0,10.324173,0,0,82.96138,59.163895,0,0,0,6.6511192,7.9044313,0.91313362,0.54704368,0.050820015,0.086866379,0.45295632,0.03604636,261.53403,156.68083,14.555551,24.879723,129.73291,10.324173,0.44444445,0.80000001,3.2780001,-3.2780001,0.12934716,0.27455765,0.7596693,0.35067379,0.050820015,0.24033071,0.64932621,0.18951069,217.57973,100.43779,14.555551,68.834015,185.97595,54.278465,5,0,1,0.12934716,0.27455765,1,3.0926001,76.293167,0,0,18.439579,3.185575,0,7.0012131,35.286369,6.4686494,181.03207,7.37009,0,25.385227,18.01075,16.655437,2.7567475,68.183556,18.439579,178.27533,58.279999,0.52255934,5.0874629,3.0178313,7.8636231,286.41373,346.83755,0,0,0,17.742489,225.71184,0,36.991985,277.19501,548,23,84,0.091236353,0.026947165,0.0,0,0,0 126,Clc1cc(ccc1)C(=O)C(NC(C)(C)C)C,Bupropion,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,0,1,Chen,5/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,38.964275,0,0,1,2,2,0,6,0,34,1,3,16,13,49.809372,1.4649814,0,0,13,1,0,18,0,1,1,0,0,2.4717963,-2.7012656,-0.50277233,0.49890304,2.6356421,-2.8085747,-0.24773329,0.56371677,2.6236567,-2.4315858,-0.24609061,0.65865946,2.9026406,21.715727,3,0.1875,6,34,1,16,6,4,0.25,27,0,12.344935,10.928893,8.8867512,9.6378279,7.2935123,5.7471385,4.4373927,5.3770099,1,1,0.71931839,8,0,-0.83683378,-0.35199675,0.019117424,2.5152788,-1.1536876,-0.22371875,0.11904822,2.5460429,-0.52289152,-0.074860848,0.15172762,2.7686718,14.0625,5.5576558,4.8166351,12.412782,4.8620982,4.1856737,3.7720101,2,1,1,0,3.543,-3.49986,6.8323212,0,1,6,1,1,4,0,2.247,-2.247,1.047394,-1.047394,0.17157881,0.28851053,57.912918,24.472891,8.6190128,8.458519,0,0,0,99.500519,54.091755,0,0,0,13.566921,0.13689101,0.9486286,0.62714219,0.051371425,0.051371425,0.37285784,0,253.05562,167.29608,13.703812,13.703812,99.463341,0,0.5,1,2.247,-2.247,0.188251,0.40053403,0.87281686,0.34602478,0.051371425,0.12718315,0.65397519,0.075811729,232.83212,92.305374,13.703812,33.927303,174.45406,20.223494,4,1,1,0.188251,0.40053403,0,3.2993,18.01075,5.6876111,3.9819686,0,27.047791,0,3.5006065,70.572739,0,172.4527,6.8133202,23.862217,0,18.01075,10.66815,0,70.572739,5.6876111,172.4527,29.1,0.54356444,5,2.8925536,7.6983962,266.75943,333.29608,13.566921,0,0,0,223.87756,8.458519,19.249496,239.74599,454,20,78,0.13734917,0.030584496,0.0,0,0,1 127,Clc1cc(ccc1Cl)C1CCC(NC)c2c1cccc2,Sertraline,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,0,Ekins,I ,0,Rodgers,0,1,Chen,5/7,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers Chen,Positive,1,46.715481,0,0,2,2,1,0,12,0,37,1,2,20,19,51.776039,1.3993524,0,0,17,2,0,17,0,1,0,0,0,1.703478,-2.7020254,-0.6144706,0.65144861,2.6538613,-2.6478653,-0.46937704,0.82201278,2.7913704,-2.4282811,-0.44236648,0.85428756,2.9295816,20.084518,2,0.090909094,12,39,0,22,4,2,0.090909094,27,0,14.112519,12.878153,10.110366,11.405413,9.7027082,7.6704745,5.7479062,7.432653,2,2,0.76503032,10,0,-0.8458606,-0.40086433,0.068568178,2.7051268,-1.1205459,-0.22158724,0.21380687,2.8507204,-0.51828492,-0.18307573,0.23931691,2.9873884,14.917356,6.405827,2.9789076,13.46576,5.7496543,2.6626558,3.8711734,1,1,1,1,5.4619999,-5.13728,8.6061916,0,1,17,1,3,3,1,2.7349999,-2.7360001,1.0390109,-1.0390109,0.11761428,0.30059782,37.269047,43.162582,8.6190128,0,0,0,0,71.776741,120.43842,0,0,0,0,0.13689101,0.99951357,0.68354732,0.00048645947,0.00048645947,0.31645271,0,281.26581,192.35205,0.13689101,0.13689101,89.050644,0,0.5,1,2.7349999,-2.7360001,0.15137112,0.32894737,0.87512362,0.53912324,0.00048645947,0.12487639,0.46087676,0.12438994,246.26213,151.71072,0.13689101,35.140553,129.69196,35.003662,5,0,3,0.15137112,0.32894737,1,5.2751002,18.01075,0,0,0,9.5567245,32.897186,11.412009,123.50229,41.718781,78.297287,8.5892696,0,0,18.01075,24.950703,0,161.23911,0,111.19447,12.03,0.49991596,5.4594316,3.0266428,8.3624659,281.40268,400.29263,0,0,0,0,259.91299,0,5.6825762,306.23599,770,34,106,0.43784207,0.20667264,0.1,0,2,1 128,Clc1cc(ccc1N1CC=CC1)C(C(O)=O)C,Pirprofen,,,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,5/5,Fourches LiuR LiuZ_Pfizer Ekins Chen,Positive,1,37.099102,1,1,0,0,2,0,6,0,31,2,4,17,13,50.171402,1.6184323,0,0,13,1,0,14,0,1,2,0,0,1.8903273,-2.4629726,-0.65739501,0.62703907,2.4978309,-2.5179133,-0.45522282,0.7181626,2.5616014,-2.1868131,-0.42404237,0.76568294,2.8117876,18.662897,3,0.16666667,6,32,2,18,3,3,0.16666667,24,0,12.413849,10.314884,7.878315,8.8364992,8.0922241,5.8933043,4.0425644,5.2103434,1,1,0.7777651,9,0,-0.8311038,-0.42872307,0.063915707,2.4441547,-0.98761153,-0.31131381,0.14662236,2.5584416,-0.50064367,-0.20085728,0.17414965,2.7386351,13.432098,5.7600002,3.0625,10.993771,4.6508627,2.4461603,3.0076776,3,1,1,0,2.875,-2.9338801,6.8108015,0,1,11,1,2,3,0,3.404,-3.405,1.3065588,-1.3065588,0.20419745,0.25319889,67.207291,25.846676,0,0,10.324173,14.708499,0,45.466026,66.346657,0,0,0,13.566921,7.7675405,0.81544226,0.52997309,0.08491876,0.18455772,0.47002691,0.099638954,204.86665,133.14714,21.334461,46.367134,118.08664,25.032671,0.44444445,0.80000001,3.404,-3.405,0.19359577,0.24610867,0.6128642,0.45535067,0.18247654,0.3871358,0.54464936,0.20465927,153.9722,114.39947,45.844269,97.261589,136.83432,51.41732,5,0,2,0.19359577,0.24610867,1,2.9043,3.1243138,7.7454643,23.862217,62.264381,3.185575,0,7.9114027,88.215919,0,75.231407,6.8855801,23.862217,0,28.509541,11.096977,2.7567475,88.215919,44.624619,72.474655,40.540001,0.54234898,5.1699252,2.9844644,7.8620424,251.23378,323.63626,0,0,0,0,194.26826,14.708499,27.133842,251.713,529,24,86,0.073677123,0.04359838,0.0,0,0,1 129,Clc1cc(ccc1OCC=C)CC(O)=O,Alclofenac,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,2/2,LiuR Chen,Positive,1,31.280724,1,0,0,1,3,0,6,0,26,2,5,15,11,41.349049,1.590348,0,0,11,1,0,11,0,0,3,0,0,2.2915549,-2.3252425,-0.61567181,0.61459821,2.3479874,-2.3328805,-0.49122831,0.78426629,2.4310753,-2.0471435,-0.39638302,0.84385037,2.6172276,15.319277,5,0.33333334,6,26,2,15,3,5,0.33333334,18,0,11.259149,8.8283253,6.4307213,7.5520415,7.130229,4.749114,3.2616372,4.4899297,0,0,0.80537605,10,0,-0.779836,-0.44605196,0.088697113,2.2117276,-0.88964701,-0.30906054,0.18481904,2.3468385,-0.47670287,-0.21537164,0.24034682,2.4972112,13.066667,6.5540166,4.5714288,10.792462,5.333354,3.6749108,3.8373346,3,1,1,0,2.9159999,-2.69665,5.9304495,0,1,7,1,1,5,0,2.9400001,-2.9419999,1.34078,-1.34078,0.196858,0.25302514,8.5307722,70.75396,0,0,10.324173,14.708499,0,26.718348,54.091755,22.301268,0,0,13.566921,10.271297,0.78868192,0.54893088,0.10307661,0.21131805,0.45106915,0.10824144,182.3961,126.94958,23.838217,48.870888,104.31741,25.032671,0.5,1,2.9400001,-2.9419999,0.22414966,0.22093813,0.53698683,0.54893088,0.25249773,0.4630132,0.45106915,0.21051547,124.18732,126.94958,58.39439,107.07967,104.31741,48.68528,5,0,1,0.22414966,0.22093813,1,2.5318699,10.999887,7.7454643,23.862217,46.311485,3.185575,18.868406,3.5006065,70.572739,0,76.492867,5.8483801,23.862217,10.999887,25.385227,11.929609,0,89.441139,28.671722,71.249435,46.529999,0.56650949,4.9068904,3.0374632,7.4748583,231.267,281.4325,2.503756,0,0,0,175.27815,14.708499,29.637598,226.659,410,18,68,0.081944555,0.040341184,0.0,0,0,1 130,Clc1cc2N(C(=O)CC(=O)N(c2cc1)C)c1ccccc1,Clobazam,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,42.812309,0,0,2,2,2,0,12,0,34,0,2,21,15,56.868019,1.6725888,0,0,16,1,0,13,0,2,2,0,0,1.8690488,-2.395195,-0.5854491,0.58851796,2.4952774,-2.5161498,-0.51256061,0.77707297,2.5162821,-2.0829775,-0.39544842,0.85431087,2.802701,20.50769,1,0.043478262,12,36,2,23,2,1,0.043478262,22,0,14.982763,12.170726,9.3259087,10.828063,10.075387,6.8962669,4.3558245,6.0993195,0,0,0.78773636,8,0,-0.82506174,-0.45173141,0.05985786,2.5619764,-0.9927516,-0.31218493,0.15389213,2.6705701,-0.46840501,-0.21170096,0.19305076,2.8741498,15.879017,6.6299357,3.2,11.553188,4.7404509,2.2574773,2.6079676,4,0,1,0,2.6470001,-4.1659899,8.2048092,0,1,18,1,3,1,0,3.2880001,-3.2880001,1.5689945,-1.5689945,0.15383075,0.199442,55.784916,47.52219,8.701313,0,25.899061,0,0,61.274521,66.346657,0,0,0,27.133842,0,0.81879163,0.5287832,0.092713766,0.1812084,0.47121677,0.088494636,239.62959,154.75502,27.133842,53.032902,137.90749,25.899061,0.5,1,3.2880001,-3.2880001,0.17305353,0.17335767,0.73938721,0.5287832,0.092713766,0.26061279,0.47121677,0.16789903,216.39091,154.75502,27.133842,76.271591,137.90749,49.137753,4,0,3,0.17305353,0.17335767,1,3.3712001,6.2486277,10.517568,47.724434,0,0,32.897186,3.5006065,141.14548,18.868406,47.418888,8.3066998,47.724434,0,6.2486277,3.5006065,8.2702427,160.01389,10.517568,72.04583,40.619999,0.48250595,5.523562,2.8221037,8.5437956,292.66251,381.78381,27.133842,0,0,0,230.37627,25.899061,27.133842,300.745,807,39,112,0.24618022,0.24446736,0.1,0,0,1 131,Clc1cc2N(CC(=O)N3CCN(CC3)CCO)C(Sc2cc1)=O,Tiaramide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.188274,0,0,2,3,4,0,6,0,41,1,5,23,15,76.487846,1.8655573,0,0,15,1,0,18,0,3,3,0,1,1.5210748,-2.7616441,-0.60920125,0.5782454,2.6781247,-2.8994689,-0.41457367,0.67823309,2.5462551,-2.4806032,-0.36730129,0.82388961,2.9511998,30.233727,5,0.2,6,43,2,25,4,5,0.2,35,0,16.396976,14.145787,9.181798,9.957819,11.079719,8.6759415,3.5915873,4.3745747,0,0,0.83952129,13,0,-0.85200065,-0.42290571,0.02182647,2.6410151,-0.99774331,-0.34476271,0.12033384,2.6164806,-0.51785845,-0.16279162,0.27618563,2.9074776,17.811199,7.9200001,4.1587901,16.044086,7.0986948,3.7134609,4.951829,6,1,1,0,0.78399998,-2.75653,9.0676193,0,1,16,1,3,6,0,4.6370001,-4.6360002,2.0675838,-2.0675838,0.14122701,0.1904383,100.25829,68.570091,13.192325,0,23.273705,14.925592,0,56.52533,29.581947,0,0,0,27.133842,7.7675405,0.78577214,0.3546263,0.10228151,0.21422784,0.6453737,0.11194633,268.12799,121.00866,34.901382,73.100677,220.22,38.199295,0.46153846,0.85714287,4.6370001,-4.6360002,0.1662713,0.17471959,0.45207843,0.3546263,0.1601917,0.54792154,0.6453737,0.38772985,154.26212,121.00866,54.661999,186.96654,220.22,132.30453,7,0,3,0.1662713,0.17471959,1,1.5086,28.509541,15.131354,23.862217,131.56372,0,1.5507339,3.5006065,52.929554,0,97.987152,9.0157804,47.724434,31.633854,4.6750479,3.5006065,2.7567475,52.929554,140.44646,71.368187,64.089996,0.45137304,5.643856,3.4378657,8.7296867,341.22867,423.86777,27.133842,0,0,0,256.02747,27.875124,40.700764,355.84601,1273,35,120,0.2480191,0.23448436,0.0,0,0,0 132,Clc1cc2N(c3c(CCc2cc1)cccc3)CCCN(C)C,Clomipramine,1,Zhu LD,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,5/6,Zhu LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers,Positive,1,53.156239,0,0,2,3,1,0,12,0,45,0,1,22,20,60.38084,1.3417965,0,0,19,1,0,23,0,2,0,0,0,1.7356168,-2.6547892,-0.53415555,0.56860411,2.5754583,-2.7068558,-0.31041312,0.72438359,2.6203678,-2.3725932,-0.29945865,0.77172452,2.8664877,29.523762,4,0.16666667,12,47,0,24,6,4,0.16666667,35,0,15.526733,14.105307,12.076985,13.372033,10.647867,8.3135338,5.772491,7.432653,0,0,0.69549471,9,0,-0.86400598,-0.34832489,0.026484685,2.7565777,-0.95430404,-0.25274178,0.1459523,2.875767,-0.51978445,-0.14949962,0.17359771,3.0496616,16.84375,7.7134986,4.1103301,14.360337,6.523335,3.4558156,4.2580585,2,0,1,0,4.7329998,-4.1890001,9.3597517,0,1,17,1,3,4,1,2.8940001,-2.8940001,1.1357398,-1.1357398,0.057051163,0.27145353,99.357353,29.857702,0,0,0,0,0,126.95544,78.601562,0,0,0,0,0,1,0.61402076,0,0,0.38597921,0,334.77203,205.55699,0,0,129.21506,0,0.44444445,0.80000001,2.8940001,-2.8940001,0.12750518,0.27988943,0.78235328,0.35780573,0,0.21764669,0.64219427,0.21764669,261.91003,119.78336,0,72.86203,214.98869,72.86203,5,0,3,0.12750518,0.27988943,1,4.5283399,3.1243138,3.1243138,0,36.879158,6.37115,103.53119,3.5006065,123.50229,18.868406,44.66214,9.5479002,0,3.1243138,3.1243138,9.8717566,5.513495,180.10751,36.879158,104.94302,6.48,0.46637034,5.5849624,3.0542302,8.6553249,334.77203,452.71371,0,0,0,0,318.40076,0,0,314.85999,995,37,114,0.5155468,0.66068178,0.1,4,0,1 133,Clc1cc2N(c3c(CCc2cc1)cccc3)CCCN1CCC(N2CCCCC2)(CC1)C(=O)N,Clocapramine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,81.333344,0,0,2,3,3,0,12,0,71,1,4,34,28,101.27634,1.4264272,0,0,28,1,0,37,0,4,1,0,0,1.1716224,-2.8588238,-0.54614729,0.57968241,2.8084042,-2.938344,-0.41629279,0.70269686,2.7804549,-2.5920324,-0.34777996,0.81852394,3.0668387,47.106659,6,0.15789473,12,75,1,38,4,6,0.15789473,62,0,23.545395,20.902081,17.440947,18.813345,16.565317,13.357531,9.729598,11.428435,0,0,0.70900166,15,0,-0.85981989,-0.38578251,0.035352025,3.0837619,-1.3707945,-0.30777806,0.13236466,3.1174636,-0.52728319,-0.19834858,0.18724567,3.335834,25.641273,11.588477,5.6433778,22.176836,9.9766865,4.8427644,6.5073919,5,2,1,0,5.0739999,-5.6719799,13.853892,0,1,29,0,5,10,3,5.0739999,-5.0739999,2.1884394,-2.1884394,0.10916345,0.16829617,190.11896,29.857702,0,17.238026,12.949531,0,0,128.47563,87.302879,0,0,0,13.566921,6.6511192,0.93177652,0.48542902,0.041587148,0.068223462,0.51457095,0.026636314,452.99319,235.99655,20.21804,33.167572,250.16422,12.949531,0.46666667,0.875,5.0739999,-5.0739999,0.11214032,0.15963736,0.73350471,0.28797346,0.041587148,0.26649529,0.71202654,0.22490813,356.60123,140.00139,20.21804,129.55954,346.15936,109.34151,8,0,5,0.11214032,0.15963736,0.5,4.7725401,36.0215,11.507411,23.862217,110.63747,6.37115,37.736813,3.5006065,123.50229,113.21043,44.66214,13.99484,23.862217,6.2486277,3.1243138,9.8717566,38.410683,274.44952,115.89626,39.148643,52.810001,0.34983629,6.2479277,3.754889,9.8731451,486.16077,678.53723,13.566921,0,0,17.742489,410.84232,12.949531,31.30941,481.08398,3671,63,184,0.21593779,0.86281627,0.9,3,1,0 134,Clc1cc2N(c3c(CCc2cc1)cccc3)CCCN1CCC2(N3[C@@H](NC2=O)CCCC3)CC1,Mosapramine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,79.999756,0,0,2,3,3,0,12,0,69,1,4,34,27,99.357346,1.4399616,0,0,28,1,0,35,0,4,1,0,0,1.056373,-2.8310161,-0.53719682,0.62206203,2.8540761,-2.8961585,-0.46783859,0.72433621,2.7986481,-2.5702443,-0.37670997,0.84288001,3.1127834,46.240246,4,0.1025641,12,74,1,39,4,4,0.1025641,61,0,23.122746,20.694973,17.31119,18.683588,16.637796,13.45775,9.637846,11.336683,1,0,0.71904397,15,0,-0.85842824,-0.38973367,0.05026928,3.0998166,-1.1691582,-0.32295713,0.14595337,3.1227326,-0.52693397,-0.19792451,0.19920476,3.3506098,24.343195,10.400739,4.7209992,21.054142,8.9541454,4.0512419,5.5447602,5,1,1,0,5.276,-5.5955601,13.660604,0,1,33,0,6,6,3,5.0040002,-5.0040002,2.1149354,-2.1149354,0.11472519,0.16028719,194.7805,41.760059,0,8.6190128,12.949531,0,0,110.7923,78.601562,0,0,0,13.566921,0.13689101,0.94220954,0.44036141,0.029712945,0.05779044,0.55963856,0.028077494,434.55344,203.09767,13.703812,26.653343,258.1091,12.949531,0.46666667,0.875,5.0040002,-5.0040002,0.11390887,0.16187051,0.76394331,0.28943017,0.029712945,0.2360567,0.7105698,0.20634376,352.33585,133.48717,13.703812,108.87095,327.7196,95.167137,8,0,6,0.11390887,0.16187051,0.5,4.7431402,21.135065,11.507411,27.415358,92.197891,6.37115,37.736813,3.5006065,123.50229,113.21043,44.66214,13.78177,23.862217,6.2486277,21.135065,13.424898,5.513495,274.44952,97.456673,39.148643,38.82,0.35642579,6.2854023,3.7529013,9.8673944,461.20679,666.2569,13.566921,0,0,5.6825762,390.54282,24.140093,19.249496,479.06799,3653,65,192,0.70923793,0.85507935,0.8,0,0,0 135,Clc1cc2N(c3c(Sc2cc1)cccc3)C(=O)CCN1CC2N(CCC2)CC1,Azaclorzine HCl (AY-25329),,,,,,,,,,,1,LiuZ_Pfizer,,,,,,,,,,,,1/1,LiuZ_Pfizer,Positive,1,63.905033,0,0,2,3,3,0,12,0,52,0,3,28,23,83.521385,1.6061804,0,0,22,1,0,24,0,3,1,0,1,1.2366905,-2.7817619,-0.57102132,0.59295726,2.7898345,-2.8953574,-0.49384937,0.76673961,2.7525234,-2.4985464,-0.39808366,0.84662676,3.0614703,35.834969,4,0.125,12,56,1,32,3,4,0.125,43,0,19.087212,17.384184,13.275657,14.648053,13.686673,11.241408,6.7354341,8.3409014,1,1,0.76708019,12,0,-0.8611033,-0.43372583,0.060856413,2.8448036,-0.96808076,-0.30261707,0.15668082,2.8885512,-0.52660209,-0.18553622,0.20481266,3.1120601,19.933594,8.6257086,4.1259766,17.674091,7.6123538,3.629185,4.8050508,4,0,1,0,3.7490001,-5.0221,11.547873,0,1,26,0,5,4,2,3.915,-3.914,1.6984453,-1.6984453,0.13749744,0.1761457,150.01709,43.256805,0,0,12.949531,0,0,91.869469,73.852371,0,0,0,13.566921,0,0.93121761,0.4650664,0.035191938,0.068782397,0.53493363,0.033590458,358.99573,179.28876,13.566921,26.516451,206.22342,12.949531,0.5,1,3.915,-3.914,0.14533845,0.20694941,0.70069778,0.38570458,0.086450025,0.29930222,0.61429542,0.21285219,270.12753,148.69382,33.327538,115.38465,236.81837,82.057114,6,0,5,0.14533845,0.20694941,1,4.6394,3.1243138,11.507411,27.844185,92.197891,0,3.1014678,3.5006065,123.50229,56.605217,76.881683,11.4816,23.862217,6.2486277,6.2257819,7.4825754,5.513495,180.10751,97.456673,71.368187,26.790001,0.40790597,6,3.4663913,9.3263636,385.51218,539.67371,13.566921,0,0,0,341.91266,12.949531,13.566921,413.97299,2042,47,156,0.14103615,0.79178172,0.4,0,0,1 136,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN(C)C,Chlorpromazine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,49.869068,0,0,2,3,1,0,12,0,40,0,1,21,19,60.679634,1.5169908,0,0,17,1,0,19,0,2,0,0,1,1.6941429,-2.6570165,-0.55194426,0.58523273,2.565825,-2.7072906,-0.40103871,0.79222745,2.6088591,-2.3739941,-0.34685084,0.84628576,2.85291,27.430933,4,0.17391305,12,42,0,23,6,4,0.17391305,30,0,14.819627,13.915837,10.662772,11.957819,10.147867,8.331172,4.5653839,6.1161566,0,0,0.74810743,9,0,-0.86393934,-0.36368531,0.024156107,2.6089919,-0.95431858,-0.22688133,0.15812087,2.760355,-0.51966995,-0.16280283,0.20150553,2.918725,15.879017,7.0507812,3.6734693,14.504605,6.4098935,3.3273914,4.4272847,2,0,1,0,4.6240001,-4.5741501,9.1774673,0,1,16,1,3,4,1,2.8099999,-2.809,1.0944753,-1.0944753,0.059225801,0.28168806,90.665009,29.857702,0,0,0,0,0,129.64554,73.852371,0,0,0,0,0,1,0.62804002,0,0,0.37196001,0,324.02063,203.49791,0,0,120.52271,0,0.44444445,0.80000001,2.8099999,-2.809,0.13131672,0.28835884,0.71414584,0.41703176,0.060985681,0.28585416,0.58296824,0.22486849,231.39798,135.12689,19.760618,92.622643,188.89372,72.86203,5,0,3,0.13131672,0.28835884,1,4.8944001,3.1243138,3.1243138,0,36.879158,0,68.895844,3.5006065,123.50229,18.868406,76.881683,9.2194996,0,3.1243138,6.2257819,3.5006065,5.513495,142.3707,36.879158,137.16257,6.48,0.48250595,5.523562,3.0589597,8.5100098,324.02063,426.23825,0,0,0,0,310.49652,0,0,318.87201,896,33,110,0.69717175,0.83503342,0.1,0,0,1 137,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCC(CC1)C(=O)N,Pipamazine,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,2/2,LiuR Chen,Positive,1,62.145031,0,0,2,3,2,0,12,0,51,1,3,27,22,82.26104,1.6129615,0,0,21,1,0,24,0,3,1,0,1,1.3130852,-2.7893393,-0.59187442,0.62059772,2.7338622,-2.8369739,-0.46000767,0.80252951,2.7249341,-2.5242472,-0.38702545,0.85743415,2.9904978,33.194969,5,0.16666667,12,54,1,30,4,5,0.16666667,41,0,18.802753,16.807213,12.568549,13.940947,13.114194,10.667171,6.6705561,8.2659864,0,0,0.76431847,13,0,-0.85790837,-0.40206504,0.037068769,2.7978578,-1.3705699,-0.28742939,0.17857717,2.8868396,-0.5207634,-0.19419965,0.2360294,3.0726547,20.280001,9.212018,4.7755103,17.538431,7.9199448,4.0878005,5.1445708,4,2,1,0,3.872,-5.1615701,11.268113,0,1,22,1,4,7,1,4.1799998,-4.1789999,1.7630731,-1.7630731,0.12568696,0.20963696,116.65349,29.857702,0,17.238026,12.949531,0,0,113.76311,73.852371,0,0,0,13.566921,6.6511192,0.9137457,0.54048395,0.052578267,0.086254321,0.45951605,0.033676058,351.36472,207.83353,20.21804,33.167572,176.69875,12.949531,0.46153846,0.85714287,4.1799998,-4.1789999,0.1361244,0.19382627,0.68029857,0.40398413,0.10396698,0.31970143,0.59601587,0.21573445,261.59677,155.34494,39.978657,122.93552,229.18733,82.956856,7,0,4,0.1361244,0.19382627,1,4.5300999,36.0215,8.3830976,23.862217,73.758316,4.4107962,3.1014678,3.5006065,123.50229,56.605217,76.881683,11.19994,23.862217,3.1243138,10.636578,3.5006065,38.410683,180.10751,79.017097,71.368187,49.57,0.41024774,5.9068904,3.5697038,9.201355,384.53226,525.90906,13.566921,0,0,17.742489,317.12213,12.949531,31.30941,401.96201,1976,44,144,0.52478248,0.78732896,0.3,0,0,1 138,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(CC1)C,Prochlorperazine,,,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/5,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,59.583031,0,0,2,3,2,0,12,0,49,0,2,25,22,73.888229,1.5079231,0,0,20,1,0,24,0,3,0,0,1,1.3565066,-2.7903285,-0.55194277,0.5852322,2.6804869,-2.8981581,-0.4010343,0.7920565,2.6246023,-2.5038564,-0.3468467,0.8462823,2.9587381,34.876968,4,0.14285715,12,52,0,28,4,4,0.14285715,40,0,17.225405,16.191479,12.491199,13.786246,12.20351,10.14887,5.5653839,7.1161566,0,0,0.74265701,12,0,-0.86207992,-0.36365804,0.02415614,2.7582927,-0.96427536,-0.2745952,0.15812014,2.8478224,-0.51970208,-0.16280332,0.20151639,3.0423853,18.367348,8.3471403,4.2958579,16.66894,7.543294,3.8698759,5.0295486,3,0,1,0,4.1490002,-4.6208801,10.681784,0,1,22,1,4,6,1,3.6199999,-3.619,1.3749952,-1.3749952,0.04714283,0.22030436,177.95357,29.857702,0,0,0,0,0,93.214523,73.852371,0,0,0,0,0,1,0.44565651,0,0,0.55434346,0,374.87817,167.06689,0,0,207.81126,0,0.5,1,3.6199999,-3.619,0.1019337,0.22381873,0.67415214,0.36045548,0.052712109,0.32584789,0.63954449,0.27313578,252.7249,135.12689,19.760618,122.15326,239.75127,102.39264,6,0,4,0.1019337,0.22381873,1,4.5802002,3.1243138,6.2486277,0,110.63747,0,35.998657,3.5006065,123.50229,18.868406,76.881683,10.7578,0,6.2486277,6.2257819,3.5006065,5.513495,142.3707,110.63747,104.26537,9.7200003,0.43513325,5.8073549,3.412262,8.9912014,374.87817,503.53259,0,0,0,0,357.79507,0,0,373.952,1544,40,134,0.82318062,0.9157787,0.9,0,0,1 139,Clc1cc2N=C(N3CCN(CC3)C)c3c(Nc2cc1)cccc3,Clozapine,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,0,1,Chen,6/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,50.929066,0,0,2,2,2,0,12,0,42,1,3,23,18,62.708057,1.493049,0,0,18,1,0,19,0,4,0,0,0,1.543957,-2.7493777,-0.56545931,0.60362589,2.6450422,-2.8710952,-0.42807102,0.77848005,2.5403962,-2.4586172,-0.37842476,0.83739358,2.9281926,27.130934,1,0.03846154,12,45,1,26,2,1,0.03846154,32,0,15.811191,13.845413,10.869879,12.242276,11.20351,8.265276,4.8153839,6.4494896,0,0,0.74258256,10,0,-0.86638808,-0.38246936,0.041141126,2.7048855,-0.96674621,-0.29420286,0.16506132,2.7835379,-0.51363444,-0.17246203,0.20424521,3.005801,16.467455,7.0869246,3.52,12.901339,5.486237,2.7003298,3.0773826,4,1,1,0,3.075,-4.0994902,9.2331457,0,1,23,1,4,3,0,4.0539999,-4.0539999,1.5475407,-1.5475407,0.089851193,0.2280549,102.75439,53.618797,19.809576,0,0,0,0,84.513206,54.091755,0,0,5.6825762,0.13689101,0,0.9818486,0.45047158,0.018151393,0.018151393,0.54952842,0,314.78772,144.42442,5.8194671,5.8194671,176.18277,0,0.5,1,4.0539999,-4.0539999,0.10212136,0.19980267,0.68298578,0.37798822,0.018151393,0.31701419,0.62201178,0.29886281,218.97017,121.18575,5.8194671,101.63703,199.42145,95.817566,5,0,4,0.10212136,0.19980267,1,3.7227001,0,26.587299,0,73.758316,3.185575,49.682716,3.5006065,123.50229,0,47.418888,9.6443701,0,23.034157,0,6.6861815,26.280993,123.50229,76.086235,72.04583,30.870001,0.46357921,5.7004399,3.0642488,8.7875357,320.60721,440.12747,5.6825762,0,0,5.6825762,282.16583,11.190562,11.365152,326.83099,1082,41,126,0.42554229,0.75936788,0.0,0,0,1 140,Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N,Chlorothiazide,0,Zhu LD,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,30.808758,0,0,1,2,5,0,6,0,23,2,7,17,7,54.125778,2.3532946,0,0,7,1,0,6,0,3,4,0,2,2.1909914,-2.3706481,-0.61964601,0.63275272,2.4916499,-2.5837882,-0.54324239,0.76620507,2.4667432,-2.0339603,-0.4003804,0.84732133,2.8100722,21.251242,1,0.055555556,6,24,1,18,3,1,0.055555556,17,0,12.844935,10.472991,3.7320509,4.4307213,7.7161622,7.5363522,1.6547005,2.2996597,0,0,1.0829597,7,0,-0.84515131,-0.42019016,0.077940457,2.3612084,-1.3482771,-0.48231202,0.17227928,2.3842976,-0.41616821,-0.16390596,0.26647374,2.6441691,13.432098,4.2806182,2.5599999,13.946887,4.4555359,2.6697648,3.6553445,7,3,1,0,-0.21799999,-2.9403701,6.1348143,0,1,11,1,2,1,0,5.4959998,-5.4959998,1.6338818,-1.6338818,0.19497421,0.26248875,27.343634,19.495708,13.13876,22.360512,0,0,8.3692026,33.491833,29.581947,32.016521,9.0437498,34.546043,0,5.6825762,0.79326278,0.61412501,0.17113429,0.20673724,0.38587496,0.03560295,186.47267,144.36267,40.228622,48.597824,90.707817,8.3692026,0.42857143,0.75,5.4959998,-5.4959998,0.26328239,0.1779476,0.36787438,0.61151809,0.34580645,0.63212562,0.38848194,0.28631914,86.47641,143.74985,81.288895,148.59407,91.320641,67.305183,4,0,2,0.26328239,0.1779476,1,-0.060899999,47.69643,96.343376,30.067015,0,0,19.886997,3.5006065,35.286369,0,41.905392,6.1298699,96.343376,16.78553,19.506466,3.5006065,34.048183,35.286369,0,69.21566,118.69,0.54234898,5.1699252,2.633986,7.9134102,235.0705,273.07297,69.715622,0,0,28.210327,80.787437,45.001736,97.925949,295.72699,460,29,94,0.11122768,0.06160735,0.0,0,0,0 141,Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2c1cccc2,Ziprasidone,0,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,61.244652,0,0,2,3,3,0,15,0,49,1,4,28,20,82.643448,1.686601,0,0,21,1,0,21,0,4,1,0,1,1.0667402,-2.7595525,-0.56379825,0.56811202,2.6655359,-2.8836174,-0.51346159,0.67498702,2.5792084,-2.4691689,-0.39790908,0.78763133,2.9514182,32.555347,4,0.125,16,53,1,32,3,4,0.125,36,0,19.087212,17.022377,12.413849,13.811191,13.669836,10.75223,6.2927108,8.0075684,0,0,0.79011041,16,0,-0.8526417,-0.41613272,0.065246202,2.7439826,-1.0058234,-0.31170452,0.19020315,2.7928085,-0.5152213,-0.18167526,0.28271917,3.0293992,19.933594,8.6257086,4.2579994,16.741663,7.1951385,3.5345762,4.3020926,5,1,1,0,3.938,-5.1680298,11.406574,0,1,26,1,5,6,1,4.6220002,-4.6230001,1.9367756,-1.9367756,0.1304052,0.16810003,139.10486,34.293629,11.190562,8.6190128,12.949531,23.353428,0,29.557898,90.856468,0,0,0,21.642128,0.13689101,0.84374148,0.38254425,0.058592305,0.15625851,0.61745578,0.097666204,313.62244,142.19339,21.779018,58.081978,229.51103,36.302959,0.5,1,4.6220002,-4.6230001,0.12310688,0.17759031,0.65240914,0.34787714,0.058592305,0.34759086,0.65212286,0.28899857,242.50334,129.30746,21.779018,129.20107,242.39694,107.42204,8,0,5,0.12310688,0.17759031,1,3.8089399,3.1243138,41.369869,23.862217,92.197891,6.37115,37.736813,3.5006065,109.17786,0,75.285271,11.57627,23.862217,18.100336,3.1243138,9.8717566,26.414173,143.59592,97.456673,70.200607,48.470001,0.40790597,6,3.7614665,9.2720861,371.70441,522.64215,21.642128,0,0,5.6825762,279.57697,47.493523,27.324703,412.94501,2344,44,156,0.081404641,0.86399168,0.5,0,1,0 142,Clc1cc2NC(N(S(=O)(=O)c2cc1S(=O)(=O)N)C)CCl,Methyclothiazide,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,39.842724,0,0,2,3,4,0,6,0,31,2,6,20,10,70.242126,2.2658751,0,0,9,2,0,11,0,3,4,0,2,2.2573788,-2.6472316,-0.25313196,0.37592337,2.6343899,-2.7764778,-0.3339,0.49450219,2.5602648,-2.3352866,-0.12364018,0.52709097,2.9483452,27.797277,2,0.095238097,6,32,0,21,3,2,0.095238097,26,0,15.292529,13.313992,5.4391575,6.0080719,9.0855703,9.1553411,2.0629489,2.7079082,1,1,1.040145,9,0,-0.8845197,-0.39675659,-0.026453739,2.5860081,-1.3482807,-0.45785823,0.17064205,2.5848057,-0.49941197,-0.12556329,0.22070539,2.863754,16.371881,5.3252597,2.8450413,18.940311,6.2086701,3.3358088,5.8797073,7,3,1,0,-0.211,-2.8506501,7.6403074,1,1,11,1,2,2,0,6.0819998,-6.0809999,1.635139,-1.635139,0.18943246,0.23365302,101.52368,8.5307722,16.774651,10.105608,0,0,8.3692026,20.873917,29.581947,61.598469,9.0437498,32.016521,0,0.13689101,0.86427104,0.51331007,0.10769664,0.13572897,0.48668993,0.028032325,258.03281,153.2515,32.153416,40.522617,145.30391,8.3692026,0.44444445,0.80000001,6.0819998,-6.0809999,0.23791516,0.16082881,0.36108321,0.55352068,0.34431008,0.63891679,0.44647932,0.29460675,107.80334,165.25659,102.79563,190.75208,133.29883,87.956436,5,1,2,0.23791516,0.16082881,1,0.59829998,31.291433,115.87269,16.834627,19.183437,0,35.998657,3.5006065,35.286369,0,81.054039,7.5904698,96.343376,1.5185606,3.1014678,7.0537477,52.058933,35.286369,19.183437,124.47596,109.57,0.48464775,5.3923173,2.8765495,8.382638,298.55542,346.33826,64.033043,0,0,25.817696,162.38855,31.401779,89.850746,360.242,720,38,110,0.10582932,0.078532815,0.0,1,0,0 143,Clc1cc2NC(N(S(=O)(=O)c2cc1S(=O)(=O)N)C)CSCC(F)(F)F,Polythiazide,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,47.087311,0,0,2,4,4,0,6,0,38,2,6,25,15,90.997116,2.3946609,0,0,11,1,3,13,0,3,4,0,3,2.0970788,-2.6668706,-0.24766694,0.27372965,2.6487429,-2.7850661,-0.3339,0.460621,2.5875826,-2.3481848,-0.056510188,0.49218705,2.9680531,35.45269,4,0.15384616,6,39,0,26,6,5,0.1923077,33,0,19.206743,15.745843,6.6462646,7.2151785,11.232018,11.006108,2.4165022,3.0614614,1,1,1.0701537,12,0,-0.88568264,-0.37444565,-0.055644758,2.6623631,-1.3482822,-0.4252938,0.24147694,2.6669462,-0.50268692,-0.11113491,0.19065481,2.9430687,21.301775,7.197279,4.8379841,23.555952,7.9927177,5.389689,7.5310431,7,3,1,0,0.55176002,-4.1602402,8.9332962,0,1,11,1,2,4,0,7.2719998,-7.2709999,2.1754096,-2.1754096,0.18332815,0.17575201,99.041931,19.208147,16.774651,10.105608,0,0,17.414705,31.551292,29.581947,32.016521,64.530273,32.016521,0,0.13689101,0.85933274,0.53872031,0.091246814,0.14066726,0.46127969,0.049420454,302.81036,189.83345,32.153416,49.568119,162.54504,17.414705,0.5,1,7.2719998,-7.2709999,0.1989824,0.13450694,0.33013967,0.54248816,0.36523288,0.66986036,0.45751181,0.30462748,116.33411,191.16116,128.70021,236.04439,161.21733,107.34417,6,0,2,0.1989824,0.13450694,1,1.655,31.291433,123.6322,16.834627,34.467129,0,35.998657,3.5006065,35.286369,0,119.00527,8.8565702,96.343376,46.398899,10.860984,7.0537477,52.058933,35.286369,34.467129,117.54686,109.57,0.41335541,5.7004399,3.3713751,8.9906902,352.37851,411.05029,64.033043,0,0,25.817696,214.78804,31.401779,89.850746,439.88699,1486,43,136,0.043439403,0.15209134,0.1,0,0,0 144,Clc1cc2NC(N(c3ccccc3C)C(=O)c2cc1S(=O)(=O)N)C,Metolazone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/5,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,49.614689,0,0,1,2,3,0,12,0,40,2,5,24,15,75.367348,1.8841838,0,0,16,1,0,16,0,3,3,0,1,1.7961094,-2.588882,-0.53389156,0.6000694,2.5461466,-2.6901598,-0.43380886,0.70032674,2.5380177,-2.2774436,-0.40497217,0.73855525,2.8583863,27.325312,2,0.07692308,12,42,1,26,3,2,0.07692308,29,0,17.645901,14.649399,9.5414515,10.861443,11.197396,9.1440392,4.809401,6.4375238,1,1,0.84624225,10,0,-0.81384492,-0.39676067,0.061815564,2.6586478,-1.3482753,-0.32987744,0.14423659,2.7226396,-0.50417459,-0.18007974,0.16301441,2.9535856,18.781065,6.9575,3.6183696,15.933104,5.8578615,3.0298915,3.8889134,6,3,1,0,2.276,-4.52349,9.3198977,0,1,17,1,3,2,0,5.4239998,-5.4239998,1.8889004,-1.8889004,0.15927832,0.1545568,66.335052,51.958118,13.13876,0,0,12.949531,4.1846013,64.213699,66.346657,0,9.0437498,32.016521,13.703812,0,0.81175125,0.55504555,0.13693212,0.18824874,0.44495443,0.051316619,271.03604,185.32445,45.720337,62.854465,148.56606,17.134132,0.5,1,5.4239998,-5.4239998,0.26677728,0.18030973,0.66661757,0.49198341,0.16401809,0.33338246,0.50801659,0.16936435,222.57727,164.2686,54.764084,111.31323,169.62192,56.549149,5,0,3,0.26677728,0.18030973,1,2.7141199,34.415749,71.441223,10.193884,0,30.233366,1.5507339,3.5006065,105.85911,0,111.31417,9.3898401,72.033905,0,4.6750479,13.424898,54.815681,105.85911,5.2587838,112.44141,92.5,0.43739632,5.7004399,3.1432741,8.9023447,333.8905,432.31238,45.583443,0,0,25.817696,209.77034,34.245701,71.401138,365.841,1228,44,132,0.04852064,0.38929257,0.0,1,1,1 145,Clc1cc2NC(Oc2cc1)=O,Chlorzoxazone,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,19.871172,1,1,0,0,1,0,6,0,15,1,2,11,7,28.951874,1.930125,0,0,7,1,0,4,0,1,2,0,0,2.0048814,-2.1429877,-0.63433045,0.66826415,2.3014307,-2.2163985,-0.38978076,0.89041221,2.4443121,-1.8051077,-0.35463008,0.96691221,2.6272485,8.326828,0,0,6,16,1,12,1,0,0,9,0,7.8449349,6.1824408,3.7320509,4.4307213,5.2540202,3.4173529,1.7380339,2.4663265,0,0,0.92413974,6,0,-0.78189784,-0.45987785,0.092605762,2.04651,-1.0168133,-0.28585353,0.34593996,2.2234647,-0.39447585,-0.20463325,0.36145854,2.3567083,7.6388888,2.8027682,1.4512472,6.0064645,2.1449549,1.0839298,1.1712359,3,1,1,0,1.796,-2.8966501,4.0504208,0,1,10,1,2,0,0,1.976,-1.976,0.96461117,-0.96461117,0.3837809,0.31027821,4.5197463,19.495708,8.458519,8.6190128,0,0,19.199511,36.764713,29.581947,0,0,13.566921,2.6406472,0,0.75213236,0.57792175,0.11346125,0.24786763,0.42207828,0.13440637,107.43964,82.55423,16.207567,35.407078,60.2925,19.199511,0.5,1,1.976,-1.976,0.39473686,0.28846154,0.69179487,0.57792175,0.11346125,0.30820513,0.42207828,0.19474387,98.820633,82.55423,16.207567,44.026093,60.2925,27.818523,3,0,2,0.39473686,0.28846154,1,2.2643001,10.999887,25.327387,0,0,0,0,3.5006065,52.929554,0,71.01104,4.10987,23.862217,10.999887,0,8.7440348,20.767498,52.929554,7.3166366,39.148643,38.330002,0.71860999,4.5849624,2.279321,6.6090889,142.84673,183.48631,13.566921,0,0,5.6825762,96.685249,21.703266,19.249496,169.567,143,13,58,0.16837032,0.043665059,0.0,0,0,1 146,Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N,Hydrochlorothiazide,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,,,,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA),Positive,1,32.142345,0,0,1,2,4,0,6,0,25,3,7,17,7,57.690033,2.3076012,0,0,7,1,0,8,0,3,4,0,2,2.1891959,-2.5396874,-0.64166272,0.64609414,2.5485628,-2.723186,-0.57691866,0.65662229,2.4933581,-2.2002804,-0.48046133,0.78878403,2.8720257,22.777657,1,0.055555556,6,26,0,18,3,1,0.055555556,20,0,12.844935,10.655534,3.8618073,4.4307213,7.7161622,7.7229781,1.6547005,2.2996597,0,0,1.0637167,7,0,-0.89129108,-0.41575637,0.07267011,2.4349923,-1.3482828,-0.4939,0.17099661,2.436583,-0.47940341,-0.18148735,0.20147602,2.7127883,13.432098,4.2806182,2.5599999,15.170983,4.8725557,2.9319811,4.3483214,7,4,1,0,-0.50400001,-1.83456,6.2059088,0,1,11,1,2,1,0,5.8559999,-5.8559999,1.526812,-1.526812,0.20287257,0.25282782,42.573959,17.149784,26.880259,0,0,0,8.3692026,38.557255,29.581947,34.546043,9.0437498,32.016521,0,0.13689101,0.83034682,0.60238236,0.13461444,0.16965319,0.39761764,0.035038751,198.33299,143.88242,32.153416,40.522617,94.973206,8.3692026,0.42857143,0.75,5.8559999,-5.8559999,0.247097,0.16700819,0.3799023,0.57860965,0.31710878,0.6200977,0.42139032,0.30298892,90.741798,138.20416,75.74321,148.11382,100.65144,72.370605,4,0,2,0.247097,0.16700819,1,-0.3513,47.69643,114.35413,13.281486,18.01075,0,3.1014678,3.5006065,35.286369,0,41.905392,6.16364,96.343376,0,19.506466,3.5006065,52.058933,35.286369,18.01075,52.43013,118.36,0.54234898,5.1699252,2.633986,7.9134102,238.85561,279.90817,64.033043,0,0,33.892902,80.787437,45.001736,97.925949,297.74301,460,29,94,0.048963241,0.037116155,0.0,0,0,1 147,Clc1cc2N[C@H](NS(=O)(=O)c2cc1S(=O)(=O)N)C(Cl)Cl,Trichlormethiazide,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,38.262344,0,0,2,3,4,0,6,0,28,3,7,20,9,67.096161,2.3962915,0,0,8,3,0,8,0,3,4,0,2,2.2014415,-2.5928929,-0.4903785,0.53034163,2.6042149,-2.7877016,-0.45785487,0.68949997,2.5256371,-2.2715194,-0.36090314,0.6686337,2.9204907,23.617657,2,0.095238097,6,29,0,21,3,2,0.095238097,23,0,15.292529,13.370914,4.309401,4.878315,9.0206928,9.2358627,1.9880339,2.6329932,1,0,1.132077,9,0,-0.88124049,-0.39675659,0.03661523,2.5111799,-1.3482839,-0.4585219,0.20676108,2.5158002,-0.48292997,-0.18081675,0.35587767,2.7953615,16.371881,5.3252597,3.2766211,20.748186,6.8330312,4.2424941,7.0886502,7,4,1,0,0.68636,-3.4210801,7.5915408,1,1,11,1,2,2,0,6.4359999,-6.4359999,1.7244501,-1.7244501,0.17962147,0.22099574,45.945545,21.415171,30.157621,0,0,0,8.3692026,20.873917,29.581947,93.709938,9.0437498,32.016521,0,0.13689101,0.86086679,0.63643825,0.1103978,0.1391332,0.36356172,0.02873541,250.72789,185.36296,32.153416,40.522617,105.88754,8.3692026,0.44444445,0.80000001,6.4359999,-6.4359999,0.22482909,0.15195774,0.31155929,0.67765743,0.46319956,0.68844074,0.3223426,0.22524117,90.741798,197.36806,134.9071,200.50871,93.882446,65.601601,5,1,2,0.22482909,0.15195774,1,0.82099998,47.69643,114.35413,21.875486,0,0,3.1014678,3.5006065,35.286369,0,120.20268,7.6051402,96.343376,0,19.506466,12.094607,52.058933,35.286369,0,130.72742,118.36,0.48464775,5.3923173,2.9243784,8.3731756,291.25052,336.24924,64.033043,0,0,33.892902,139.95132,38.232735,97.925949,380.66,738,35,110,0.18402041,0.063689746,0.0,1,0,1 148,Clc1cc2N[C@H](NS(=O)(=O)c2cc1S(=O)(=O)N)CSCC=C,Altizide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,46.083103,0,0,2,4,4,0,6,0,36,3,7,22,12,77.250809,2.1458559,0,0,11,1,0,14,0,3,4,0,3,2.0538383,-2.631294,-0.56880009,0.60181266,2.6033473,-2.8001559,-0.51236463,0.66754413,2.5447149,-2.2943225,-0.40797389,0.75310677,2.9366863,31.616898,5,0.2173913,6,37,1,23,6,5,0.2173913,30,0,16.543606,14.449193,6.4307213,7.4222851,10.148014,10.550017,2.8794453,3.915015,1,0,0.97410578,12,0,-0.88614506,-0.40730533,0.054787993,2.5777018,-1.3482856,-0.43051994,0.17464034,2.5879233,-0.49009883,-0.18231826,0.23977616,2.8706079,18.340265,6.8571429,4.3083901,20.80649,7.8266377,4.9391627,7.4020395,7,4,1,0,0.80000001,-3.4979,8.7646971,0,1,12,1,2,5,0,6.9039998,-6.9039998,1.8620154,-1.8620154,0.16635108,0.20544212,73.684464,29.945944,26.880259,0,0,0,8.3692026,31.551292,41.836849,56.847313,28.804367,32.016521,0,0.13689101,0.87723136,0.57924515,0.097413011,0.12276861,0.42075488,0.025355604,289.55048,191.19324,32.153416,40.522617,138.87987,8.3692026,0.5,1,6.9039998,-6.9039998,0.20958865,0.14165701,0.35244954,0.58326763,0.39403391,0.64755046,0.41673237,0.25351653,116.33411,192.52095,130.06,213.73898,137.55215,83.678993,6,0,2,0.20958865,0.14165701,1,0.93650001,47.69643,114.35413,16.834627,34.467129,0,3.1014678,3.5006065,52.929554,0,106.22572,8.8080397,96.343376,0,19.506466,7.0537477,52.058933,52.929554,34.467129,116.75047,118.36,0.4530769,5.523562,3.2596099,8.616312,330.07309,394.10608,64.033043,0,0,33.892902,181.33411,31.401779,97.925949,383.901,1050,36,116,0.13089666,0.087606274,0.0,0,0,0 149,Clc1cc2N[C@H](NS(=O)(=O)c2cc1S(=O)(=O)N)[C@@H]1[C@@H]2C=C[C@H](C1)C2,Cyclothiazide,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,49.796688,0,0,2,3,4,0,6,0,40,3,7,24,14,80.819267,2.0204816,0,0,14,1,0,16,0,3,4,0,2,1.5152946,-2.7190175,-0.61891085,0.56131452,2.8295004,-2.8234067,-0.54543579,0.63620895,2.9029412,-2.4258962,-0.48087427,0.68334728,3.104898,31.523312,2,0.074074075,6,43,1,27,3,2,0.074074075,36,0,17.275656,14.826742,8.0330153,8.8614426,11.148815,10.892881,4.9543605,5.9158163,4,0,0.93448383,11,0,-0.887824,-0.42685947,0.039626595,2.8349435,-1.3482869,-0.39967066,0.12911138,2.8716235,-0.53365314,-0.18800239,0.15267047,3.1013803,17.415638,5.75,3.0214031,18.363943,6.0773864,3.1988337,4.6501989,7,4,1,0,0.58499998,-3.4330201,9.0549965,0,1,19,1,4,3,0,6.4320002,-6.4320002,1.8455769,-1.8455769,0.16783276,0.2074904,75.803246,25.680557,26.880259,0,0,0,8.3692026,38.276543,54.091755,34.546043,9.0437498,32.016521,0,0.13689101,0.86707133,0.55146593,0.10547471,0.1329287,0.44853407,0.027453981,264.32214,168.11151,32.153416,40.522617,136.73326,8.3692026,0.45454547,0.83333331,6.4320002,-6.4320002,0.22496891,0.15205224,0.46668839,0.53376007,0.3288658,0.53331161,0.4662399,0.20444582,142.26752,162.71397,100.25301,162.57726,142.1308,62.324242,6,0,4,0.22496891,0.15205224,0.66666669,1.2295001,47.69643,114.35413,16.834627,0,13.232388,3.1014678,3.5006065,70.572739,37.736813,41.905392,8.9401398,96.343376,0,32.738853,7.0537477,52.058933,108.30955,0,52.43013,118.36,0.44886449,5.7548876,3.2076747,8.8844547,304.84476,417.21857,64.033043,0,0,33.892902,150.64703,31.401779,97.925949,389.884,1243,40,142,0.14561363,0.20136188,0.0,0,0,1 150,Clc1cc2S(=O)(=O)N(c3c(cccc3)C(NCCCCCCC(O)=O)c2cc1)C,Tianeptine,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Zhu LiuZ_Pfizer Ekins,Positive,1,64.117828,0,0,3,5,5,0,12,0,54,3,8,29,21,92.428856,1.7116455,0,0,21,1,0,25,0,2,4,0,1,1.6614901,-2.677928,-0.57141376,0.5891872,2.6318824,-2.6657107,-0.5043177,0.708938,2.7456374,-2.4242036,-0.36814681,0.79337007,2.9136443,37.824177,8,0.25806451,12,56,1,31,9,8,0.25806451,43,0,21.018297,17.839252,12.861443,14.23384,13.819405,11.464109,6.9962878,8.6910715,1,1,0.79692268,14,0,-0.8365376,-0.41088036,0.069983609,2.8589363,-1.1207705,-0.33160424,0.15797776,2.9412975,-0.53020728,-0.19863772,0.19149342,3.1396022,23.658689,10.543388,5.6266351,21.068005,9.348279,4.9729609,6.7913651,6,2,1,0,4.0139999,-4.7177801,11.599648,0,1,17,1,3,8,0,5.6360002,-5.6370001,2.167172,-2.167172,0.13330652,0.15285701,82.787712,56.252239,8.6190128,0,10.324173,18.893101,0,87.251541,96.004189,0,0,32.016521,13.566921,7.9044313,0.80004549,0.57237005,0.12931651,0.19995449,0.42762995,0.070637986,330.9147,236.74361,53.487877,82.705147,176.87624,29.217274,0.5,1,5.6360002,-5.6370001,0.25674236,0.1596594,0.66920799,0.42903122,0.12931651,0.33079201,0.57096875,0.20147552,276.7977,177.45583,53.487877,136.82214,236.16402,83.334267,7,0,3,0.25674236,0.1596594,0.41379312,4.2880998,19.529312,55.917152,30.502958,43.824806,6.37115,34.447922,3.5006065,123.50229,98.323997,41.905392,11.41603,72.033905,0,46.465271,13.853725,2.7567475,217.84431,26.185041,78.686577,86.709999,0.3796615,5.9541965,3.5867946,9.4101934,413.61984,548.30914,32.016521,0,0,0,300.00339,24.814108,64.832939,436.95999,2308,52,150,0.47990599,0.53361911,0.2,2,2,1 151,Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3C)cc1,Midazolam,0,Zhu Calibration,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,46.385307,0,0,2,2,2,0,17,0,36,0,2,23,18,58.198048,1.6166124,0,0,18,1,1,13,0,3,0,0,0,1.6202495,-2.2708893,-0.60256219,0.61287516,2.3764329,-2.1959839,-0.44454759,0.8176446,2.4737842,-1.9833715,-0.42171809,0.85698473,2.6873217,20.454691,1,0.03846154,17,39,1,26,2,1,0.03846154,21,0,15.974327,13.179408,10.325909,11.982763,11.147867,7.656002,5.2076125,7.1766701,0,0,0.78950649,9,0,-0.82223636,-0.39996117,0.0497531,2.5905421,-0.80989105,-0.26712102,0.1787194,2.7012827,-0.48230144,-0.19021237,0.22267711,2.9000642,16.467455,6.7188368,3.0178328,12.075468,4.851707,2.153857,2.547245,3,0,1,0,4.1420002,-5.1714301,8.9641066,0,1,22,1,4,1,1,3.033,-3.033,1.4139035,-1.4139035,0.093739904,0.21083556,21.732985,92.69075,20.211409,0,0,0,0,80.022194,54.091755,0,0,17.591211,5.6825762,0,0.9203015,0.53895688,0.079698503,0.079698503,0.46104312,0,268.74908,157.38774,23.273788,23.273788,134.63515,0,0.44444445,0.80000001,3.033,-3.033,0.14045499,0.22947577,0.87002188,0.52064127,0.061860573,0.12997811,0.47935873,0.068117522,254.0663,152.03917,18.064703,37.956581,139.98372,19.891876,5,0,4,0.14045499,0.22947577,1,4.59062,0,21.44137,9.1210184,0,11.455817,16.78553,3.5006065,143.47339,0,105.87435,8.9259005,0,50.430264,9.1210184,14.956424,2.7567475,159.15622,2.7567475,72.474655,30.18,0.46357921,5.7004399,2.9490266,8.8018093,292.02289,412.62991,11.365152,0,0,0,253.51428,17.890114,11.365152,325.77399,1035,43,128,0.21600285,0.61482316,0.5,0,0,0 152,Clc1cc2c(-n3c(nnc3)CN=C2c2ccccc2)cc1,Estazolam,1,Zhu LD,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,1/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,42.074722,0,0,1,1,3,0,17,0,32,0,3,21,14,49.946251,1.5608203,0,0,16,1,0,11,0,4,0,0,0,1.5794548,-2.2473805,-0.62530714,0.6823498,2.3498998,-2.1626194,-0.50841528,0.80328447,2.4406121,-1.9406877,-0.46157157,0.94648963,2.6613288,17.065277,1,0.041666668,17,35,1,24,2,1,0.041666668,17,0,14.23384,11.826007,8.9032593,10.53517,10.3265,6.9962702,4.5022707,6.357738,0,0,0.78562868,9,0,-0.79987717,-0.38551852,0.072537825,2.5055282,-0.86504239,-0.29639915,0.16076009,2.6154327,-0.46370521,-0.20369317,0.29806334,2.8214846,14.583333,6.2456746,2.8125,10.38568,4.3656497,1.9377798,2.159059,4,0,1,0,3.668,-4.5573401,8.2598763,0,1,22,1,4,1,0,2.773,-2.7720001,1.3100927,-1.3100927,0.12156127,0.2163541,8.9368258,56.052963,38.694637,11.190562,0,0,0,36.764713,90.856468,18.842079,0,0,5.6825762,0,0.97871858,0.56979012,0.021281397,0.021281397,0.43020985,0,261.33826,152.14583,5.6825762,5.6825762,114.87499,0,0.44444445,0.80000001,2.773,-2.7720001,0.15362424,0.25108224,0.83365893,0.59488016,0.091845475,0.16634108,0.40511987,0.074495599,222.60429,158.84538,24.524654,44.416531,108.17544,19.891876,5,0,4,0.15362424,0.25108224,1,3.5381,0,37.981853,0,0,8.69907,16.78553,3.5006065,160.68776,0,57.588223,8.2358999,0,52.010635,0,12.199677,2.7567475,176.37057,2.7567475,39.148643,43.07,0.49641782,5.5849624,2.900466,8.5295439,267.02081,375.17087,24.524654,0,0,0,191.98579,42.68063,24.524654,294.745,822,37,116,0.13695192,0.37646133,0.4,0,0,0 153,Clc1cc2c(CCNCC2C)cc1,Lorcaserin,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,31.975101,1,1,0,0,1,0,6,0,27,1,2,13,12,37.025246,1.3713053,0,0,11,1,0,14,0,1,0,0,0,2.0465071,-2.5967705,-0.57674271,0.59024489,2.6013517,-2.7159202,-0.37009475,0.73202288,2.6396587,-2.3240068,-0.33197597,0.80528718,2.8815463,16.384897,0,0,6,28,0,14,3,0,0,22,0,9.2591486,8.5646152,6.9307213,7.5520415,6.2708569,5.1399145,3.8658609,4.6935067,1,1,0.72650337,6,0,-0.84877348,-0.3810356,0.048410587,2.5244157,-1.1527661,-0.24196053,0.19388348,2.6079171,-0.51596415,-0.1660153,0.21027167,2.7967885,9.5510206,4.0221605,2.0833333,8.8166084,3.6862948,1.897791,2.5000474,1,1,1,0,2.6800001,-2.3067801,5.6392093,0,1,12,1,2,2,0,1.8150001,-1.8150001,0.69764,-0.69764,0.17482685,0.45166487,60.365932,12.796158,8.6190128,0,0,0,0,50.820526,60.58453,0,0,0,0,0.13689101,0.9992919,0.57697177,0.00070809457,0.00070809457,0.4230282,0,193.18616,111.54195,0.13689101,0.13689101,81.781105,0,0.5,1,1.8150001,-1.8150001,0.19834711,0.49586776,0.81822884,0.3667469,0.00070809457,0.18177116,0.6332531,0.18106306,158.1825,70.900627,0.13689101,35.140553,122.42242,35.003662,3,0,2,0.19834711,0.49586776,0,2.58917,18.01075,0,0,36.879158,6.37115,18.868406,7.9114027,52.929554,0,72.474655,5.6440701,0,0,18.01075,14.282553,0,71.797958,36.879158,72.474655,12.03,0.64772749,4.8073549,2.3680274,7.1248941,193.32304,269.36282,0,0,0,0,173.96875,0,5.6825762,195.69299,223,21,66,0.25496617,0.043851763,0.0,1,0,1 154,Clc1cc2c(N(C)C(=O)C(O)N=C2c2ccccc2)cc1,Temazepam,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,1/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,42.812309,0,0,1,1,3,0,12,0,34,1,4,21,14,56.868019,1.6725888,0,0,16,1,0,13,0,2,2,0,0,1.8518149,-2.400528,-0.64820236,0.69834465,2.4533765,-2.5576551,-0.53807992,0.7933026,2.4314632,-2.0946329,-0.47156107,0.85431087,2.7509203,18.88969,1,0.043478262,12,36,2,23,3,1,0.043478262,22,0,14.982763,12.079935,9.1961527,10.698306,10.075387,6.842895,4.4373927,6.2828231,1,1,0.79002833,8,0,-0.82371467,-0.39605007,0.079848304,2.534595,-1.001402,-0.33274406,0.14900917,2.6061828,-0.48383862,-0.2051425,0.20210174,2.846395,15.879017,6.6299357,3.2,11.878569,4.8817687,2.3276684,2.7613535,4,1,1,0,2.6129999,-4.2098799,8.2013025,0,1,18,1,3,1,0,3.8,-3.8,1.6669145,-1.6669145,0.16731563,0.21805321,44.971672,51.787575,0,0,19.720114,12.949531,0,36.764713,90.856468,0,0,5.6825762,13.566921,7.7675405,0.78988528,0.54437214,0.095107935,0.21011472,0.45562789,0.11500678,224.38043,154.63821,27.017036,59.68668,129.42889,32.669643,0.5,1,3.8,-3.8,0.15447368,0.18315789,0.68449384,0.54437214,0.095107935,0.31550616,0.45562789,0.22039822,194.44218,154.63821,27.017036,89.624924,129.42889,62.607883,4,0,3,0.15447368,0.18315789,1,2.4721999,28.509541,8.0155315,29.902039,0,6.37115,49.682716,3.5006065,141.14548,0,41.905392,8.29498,23.862217,42.170757,3.1243138,15.911578,2.7567475,141.14548,8.0155315,72.04583,52.900002,0.48250595,5.523562,2.8370776,8.5410042,284.06711,380.67624,19.249496,0,0,0,205.58574,32.598614,32.816418,300.745,814,39,112,0.20101614,0.47089219,0.0,0,0,0 155,Clc1cc2c(N(C)C(=O)CN3[C@@]2(OC(=CC3=O)C)c2ccccc2)cc1,Ketazolam,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,53.32148,0,0,2,2,3,0,12,0,43,0,3,26,18,70.649063,1.6430016,0,0,20,1,0,17,0,2,3,0,0,1.8177905,-2.5477521,-0.57323831,0.58574051,2.6153173,-2.6398613,-0.44121578,0.75833094,2.6326716,-2.2766523,-0.39516747,0.85431087,2.8902044,26.796518,1,0.034482758,12,46,3,29,2,1,0.034482758,31,0,18.474327,15.156324,11.903259,13.612519,12.430395,8.6209326,5.5796213,7.6622686,1,0,0.78411591,8,0,-0.827115,-0.42721078,0.05863579,2.8277016,-1.0017426,-0.34845924,0.13886033,2.8952692,-0.48723197,-0.19434349,0.19305076,3.1096535,19.322235,7.4380164,3.234375,14.513462,5.5181861,2.3783658,3.0803072,5,0,1,0,4.0809999,-4.9765401,9.9611893,0,1,23,1,4,1,0,4.4949999,-4.4959998,1.9633356,-1.9633356,0.12865157,0.15986855,70.022736,62.077316,13.192325,0,12.949531,12.949531,0,55.51239,90.856468,0,0,0,27.133842,2.503756,0.84004319,0.50693411,0.085362263,0.15995678,0.49306589,0.074594527,291.66122,176.00645,29.637598,55.536659,171.19144,25.899061,0.5,1,4.4949999,-4.4959998,0.19288097,0.14679715,0.73511451,0.52531791,0.085362263,0.26488546,0.47468206,0.1795232,255.23022,182.38928,29.637598,91.967674,164.80861,62.330074,4,0,4,0.19288097,0.14679715,1,3.5915999,3.1243138,13.641881,58.724319,18.439579,6.37115,38.140617,3.5006065,158.78867,0,75.231407,9.8755999,58.724319,3.1243138,3.1243138,15.115185,2.7567475,158.78867,28.957146,105.37185,49.849998,0.42228913,5.8579812,2.800451,9.1939116,347.19791,470.36414,29.637598,0,0,0,279.5607,25.899061,29.637598,368.81998,1314,55,146,0.29496264,0.49265975,0.6,0,0,0 156,Clc1cc2c(N(C)C(=O)CN=C2C=2CCCCC=2)cc1,Tetrazepam,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,44.677483,0,0,1,1,2,0,6,0,37,0,2,20,15,57.262905,1.5476462,0,0,16,1,0,17,0,2,1,0,0,1.803272,-2.6468341,-0.57422829,0.56412119,2.5978222,-2.5309863,-0.41946128,0.77281761,2.7555473,-2.3838756,-0.25923389,0.8752166,2.8741088,23.26252,1,0.045454547,6,39,3,22,2,1,0.045454547,30,0,14.112519,12.281504,9.8449354,10.828063,9.6647034,7.3473969,5.1420641,6.357738,0,0,0.75210941,8,0,-0.82652509,-0.43404305,0.020906756,2.6372092,-1.0001429,-0.31255904,0.14794157,2.7374423,-0.52225679,-0.17642032,0.25885457,2.9334111,14.917356,6.405827,3.1224489,11.995666,5.087842,2.4576223,3.0516026,3,0,1,0,2.5910001,-4.5357699,8.1080151,0,1,18,1,3,2,0,2.7809999,-2.7820001,1.313036,-1.313036,0.18963179,0.23842034,76.886223,38.991417,13.192325,0,12.949531,0,0,73.778503,41.836849,0,0,0,19.249496,0,0.88370949,0.4870801,0.069521792,0.11629053,0.5129199,0.046768736,244.68532,134.86485,19.249496,32.199028,142.0195,12.949531,0.5,1,2.7809999,-2.7820001,0.20460266,0.25017974,0.68367839,0.36137688,0.1137818,0.31632158,0.63862312,0.20253979,189.29985,100.0596,31.5044,87.584496,176.82475,56.080097,4,0,3,0.20460266,0.25017974,1,3.6059,3.1243138,8.0155315,23.862217,18.439579,3.185575,52.868294,3.5006065,70.572739,75.473625,41.905392,8.2817001,23.862217,16.78553,3.1243138,9.8717566,2.7567475,146.04636,26.455109,72.04583,32.669998,0.49991596,5.4594316,2.8391504,8.39081,276.88434,383.95743,19.249496,0,0,0,225.88525,19.649082,19.249496,288.77798,726,36,106,0.21157289,0.24181972,0.1,0,0,1 157,Clc1cc2c(N(CC(F)(F)F)C(=O)CN=C2c2ccccc2)cc1,Halazepam,0,Zhu LD,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu Rodgers,Negative,0,44.774517,0,0,2,2,2,0,12,0,36,0,2,24,19,66.855995,1.857111,0,0,17,1,3,12,0,2,1,0,0,1.8338256,-2.427676,-0.59866005,0.62026697,2.5587406,-2.6111114,-0.45876378,0.77692813,2.4594269,-2.1973412,-0.42151749,0.86330652,2.7868941,21.405483,2,0.07692308,12,38,2,26,3,3,0.11538462,24,0,17.319626,13.103478,9.5330153,11.03517,11.349155,7.4971175,4.8558245,6.7112913,0,0,0.86880386,10,0,-0.80131572,-0.39658841,0.065223932,2.5821183,-1.0029364,-0.28637165,0.23175082,2.6506577,-0.49782896,-0.19219941,0.22567284,2.8812394,18.781065,7.7091413,4.6011772,14.250164,5.7738409,3.4139738,3.4282575,3,0,1,0,3.8717599,-5.6146798,8.6434155,0,1,18,1,3,2,0,4.1399999,-4.1399999,1.8336753,-1.8336753,0.22218847,0.16437133,8.9368258,64.583733,26.384649,0,12.949531,0,9.0455017,36.764713,90.856468,0,35.725906,0,19.249496,0,0.86454856,0.5996666,0.063217402,0.13545142,0.40033337,0.072234027,263.25229,182.59659,19.249496,41.24453,121.90025,21.995033,0.5,1,4.1399999,-4.1399999,0.24637681,0.16811594,0.63856888,0.5996666,0.18054508,0.36143115,0.40033337,0.18088607,194.44218,182.59659,54.975403,110.05463,121.90025,55.079235,5,0,3,0.24637681,0.16811594,1,4.0862999,3.1243138,15.775047,23.862217,36.879158,6.37115,16.78553,3.5006065,141.14548,0,86.785728,8.6808004,23.862217,61.665871,10.88383,9.8717566,2.7567475,141.14548,44.894688,39.148643,32.669998,0.43739632,5.7004399,3.0767491,8.9215994,304.49683,406.00992,19.249496,0,0,0,257.0567,19.649082,19.249496,352.74298,1207,41,128,0.13654162,0.37650684,0.2,0,0,0 158,Clc1cc2c(N(CC(F)(F)F)C(=S)CN=C2c2ccccc2F)cc1,Quazepam,1,Zhu LD,,,-1,0,LiuR_2015,,,,,,,,,,,I ,0,Rodgers,,,,1/3,Zhu LiuR Rodgers,Negative,0,46.762722,0,0,2,2,2,0,12,0,36,0,2,25,20,68.576683,1.9049079,0,0,17,1,4,11,0,2,0,0,1,1.8636699,-2.4496417,-0.60141563,0.61310393,2.5399199,-2.6050496,-0.44184309,0.85887814,2.4618583,-2.194277,-0.41957504,0.88251954,2.7942493,21.697277,2,0.074074075,12,38,2,27,3,3,0.11111111,24,0,18.189871,14.220589,9.4556656,10.905413,11.759839,8.0110149,4.772491,6.5446248,0,0,0.91544479,10,0,-0.80847526,-0.39944261,0.050329838,2.575093,-0.99642813,-0.26198182,0.26498777,2.6622839,-0.49779016,-0.18251108,0.25896636,2.8946679,19.753086,7.9349999,4.6464,16.128401,6.4208193,3.7344296,4.142302,2,0,1,1,4.4287601,-7.3815598,9.2079878,0,1,18,1,3,2,1,3.99,-3.99,1.673081,-1.673081,0.240895,0.1661052,15.636377,66.811119,53.597683,0,0,0,9.0455017,69.950134,54.091755,0,35.725906,11.908636,5.6825762,0,0.91739267,0.55003619,0.054554902,0.082607351,0.44996378,0.028052444,295.81299,177.35901,17.591211,26.636713,145.09068,9.0455017,0.5,1,3.99,-3.99,0.25563911,0.17443609,0.61668962,0.62046242,0.22574992,0.38331038,0.37953761,0.15756044,198.85138,200.0679,72.792992,123.59831,122.38178,50.805317,5,0,3,0.25563911,0.17443609,1,5.0261998,3.1243138,11.229612,9.1210184,36.879158,6.37115,16.78553,3.5006065,123.50229,0,146.93787,9.4357996,0,76.625984,20.004848,9.8717566,2.7567475,123.50229,40.349251,84.340675,47.689999,0.42433795,5.7548876,3.0937157,9.0438461,322.44968,422.52682,37.067089,0,0,0,262.17767,15.375164,37.067089,386.79999,1335,44,134,0.08792302,0.4376004,0.5,0,0,0 159,Clc1cc2c(N(CCC[C@@H]2O)C(=O)c2ccc(NC(=O)c3ccccc3C)cc2C)cc1,Tolvaptan,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,69.215828,0,0,2,3,3,0,18,0,57,2,5,32,25,87.412003,1.5335439,0,0,26,1,0,25,0,2,3,0,0,1.344487,-2.5807619,-0.59943748,0.62104601,2.6226254,-2.5819819,-0.47996104,0.70009953,2.7180998,-2.3381441,-0.42104691,0.82692099,2.8902051,32.306175,4,0.11428571,18,60,2,35,3,5,0.14285715,40,0,22.827698,18.81699,15.472174,17.543242,15.346245,10.997177,8.5003414,11.145432,1,0,0.7465319,16,0,-0.82434684,-0.39742243,0.081017457,2.7717705,-0.99346757,-0.30502489,0.15421841,2.8727708,-0.52449948,-0.20080033,0.21436897,3.059834,25.103674,11.16,5.8142123,18.907885,8.3234777,4.3064461,4.9181051,5,2,1,1,5.3959999,-7.2244,12.704585,0,1,24,1,4,5,1,4.9530001,-4.9530001,2.3031034,-2.3031034,0.11252356,0.1680833,82.22187,58.523727,0,8.6190128,10.324173,25.899061,0,145.0994,66.346657,0,0,0,27.133842,7.9044313,0.83507037,0.57047027,0.081093565,0.16492964,0.42952976,0.083836079,360.81067,246.48431,35.038273,71.261505,185.58784,36.223236,0.5,1,4.9530001,-4.9530001,0.10983243,0.13729054,0.77323747,0.44852433,0.081093565,0.22676252,0.55147564,0.14566895,334.09439,193.79488,35.038273,97.977776,238.27728,62.939503,8,0,4,0.10983243,0.13729054,0.65625,5.7786398,28.509541,28.528318,0,18.439579,63.652306,0,3.5006065,176.43184,44.20546,111.31417,12.77445,47.724434,25.385227,3.1243138,25.897131,23.524246,214.16866,28.957146,105.80067,69.639999,0.3597711,6.129283,3.7538185,9.6898165,432.07217,601.38086,27.133842,0,0,5.6825762,335.82034,25.899061,46.383339,448.94998,3110,58,170,0.13612238,0.44391605,1.0,3,3,1 160,Clc1cc2c(N(CCN(CC)CC)C(=O)CN=C2c2ccccc2F)cc1,Flurazepam,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,59.135239,0,0,2,3,3,0,12,0,50,0,3,27,21,81.157333,1.6231467,0,0,21,1,1,23,0,3,1,0,0,1.7788043,-2.6851821,-0.55409139,0.57473713,2.5894029,-2.7782938,-0.40970427,0.7322278,2.5332479,-2.4002926,-0.338173,0.80915564,2.8729639,33.004761,6,0.20689656,12,52,2,29,6,6,0.20689656,38,0,19.38854,16.338734,13.076985,14.526733,13.045244,9.5451632,6.3331509,8.1052847,0,0,0.75267243,12,0,-0.85712934,-0.40420321,0.035508487,2.7382517,-1.0037929,-0.27699175,0.14341763,2.7769089,-0.5217523,-0.17646219,0.18130758,3.0259168,21.702734,10.15625,5.1358023,17.264477,8.0036392,4.0190592,5.1177273,4,0,1,0,3.819,-5.3789802,10.790457,0,1,18,1,3,6,0,3.97,-3.97,1.8597312,-1.8597312,0.13403906,0.16603716,86.506111,60.318348,22.213171,0,12.949531,0,0,87.659172,91.587112,0,0,11.908636,19.249496,0,0.88759273,0.5362103,0.07940571,0.11240727,0.46378967,0.033001553,348.28391,210.40442,31.158133,44.107662,181.98715,12.949531,0.5,1,3.97,-3.97,0.14332494,0.20403023,0.73276645,0.37341374,0.049056858,0.26723358,0.62658626,0.21817672,287.53137,146.52441,19.249496,104.86021,245.86716,85.610703,6,0,3,0.14332494,0.20403023,1,4.0049,3.1243138,11.139845,32.983234,92.197891,6.37115,16.78553,3.5006065,123.50229,0,123.51753,10.8499,23.862217,34.869957,12.245332,9.8717566,2.7567475,123.50229,100.21342,105.80067,35.91,0.40063059,5.8579812,3.3212097,9.2493677,392.39157,515.34503,19.249496,0,0,0,337.1217,19.649082,19.249496,387.88599,1747,48,138,0.12821589,0.59336966,0.6,0,0,0 161,Clc1cc2c(N(CCN=C2c2ccccc2)C)cc1,Medazepam,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,42.541897,0,0,1,1,1,0,12,0,34,0,1,19,16,48.370377,1.4226582,0,0,16,1,0,15,0,2,0,0,0,1.7710553,-2.526655,-0.61558115,0.58936846,2.4902561,-2.6331544,-0.47615817,0.80591482,2.4779053,-2.2318187,-0.38755339,0.85431087,2.7961018,20.118105,1,0.047619049,12,36,1,21,2,1,0.047619049,23,0,13.242276,11.561337,9.5330153,10.957819,9.2540197,6.742547,4.6487174,6.4494896,0,0,0.72986817,8,0,-0.83401716,-0.38845962,0.057867564,2.5455918,-0.98588097,-0.26386139,0.16445385,2.6432853,-0.4939259,-0.17987302,0.19305076,2.8618462,13.959184,6.1854935,3.0295858,10.989379,4.7998123,2.3245122,2.7761557,2,0,1,0,3.6619999,-4.3629999,7.9287577,0,1,18,1,3,2,0,2.911,-2.911,1.0530423,-1.0530423,0.070514202,0.26720822,50.155632,62.545734,0,0,0,0,0,60.003403,90.856468,0,0,0,5.6825762,0,0.97889429,0.58141518,0.021105688,0.021105688,0.41858479,0,263.56125,156.54245,5.6825762,5.6825762,112.70137,0,0.5,1,2.911,-2.911,0.12676056,0.2878736,0.76970512,0.49510425,0.021105688,0.23029485,0.50489575,0.20918918,207.23834,133.30376,5.6825762,62.005466,135.94006,56.322891,4,0,3,0.12676056,0.2878736,1,3.6271999,3.1243138,2.7567475,0,36.879158,6.37115,49.682716,3.5006065,141.14548,0,41.905392,8.1669998,0,16.78553,3.1243138,9.8717566,2.7567475,141.14548,39.635902,72.04583,15.6,0.51875818,5.3923173,2.8149827,8.2367353,269.2438,370.97519,5.6825762,0,0,0,246.18475,6.6995511,5.6825762,270.763,638,33,100,0.1921154,0.33885905,0.0,1,0,0 162,Clc1cc2c(N=C(O[C@@]2(C)c2ccccc2)NCC)cc1,Etifoxine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,46.437481,0,0,2,2,1,0,12,0,38,1,2,21,17,58.44751,1.5380924,0,0,17,1,0,17,0,2,1,0,0,1.817819,-2.5369034,-0.61314535,0.64989978,2.5326986,-2.6235986,-0.49993569,0.78476316,2.6594284,-2.2624612,-0.44161019,0.83161187,2.8027866,22.900518,2,0.086956523,12,40,1,23,4,3,0.13043478,27,0,14.872033,12.815265,10.325909,11.750712,10.131177,7.3817863,5.3558245,7.0672803,1,0,0.74369889,9,0,-0.83904356,-0.38720047,0.071093649,2.6112442,-1.161194,-0.25549778,0.17258701,2.7465787,-0.51293486,-0.20297357,0.20120847,2.8993137,15.879017,6.6299357,3.2,12.467566,5.1379509,2.4550519,3.0503688,3,1,1,0,4.9710002,-5.03757,8.5802784,0,1,17,1,3,3,1,3.5420001,-3.543,1.4322631,-1.4322631,0.16996804,0.24438575,54.043697,40.822639,0,8.6190128,17.440542,0,0,76.468605,90.856468,0,0,5.6825762,2.503756,0.13689101,0.91312879,0.5922575,0.028064556,0.086871237,0.40774247,0.058806676,270.81042,175.6483,8.3232231,25.763765,120.9259,17.440542,0.44444445,0.80000001,3.5420001,-3.543,0.18351214,0.23116003,0.83958447,0.47327611,0.028064556,0.16041552,0.52672386,0.13235097,248.99908,140.36148,8.3232231,47.575104,156.21271,39.251881,5,0,3,0.18351214,0.23116003,0.23809524,4.5422001,18.01075,4.3857732,10.999887,18.439579,6.37115,16.78553,3.5006065,141.14548,0,108.55742,8.6321697,10.999887,16.78553,18.01075,9.8717566,2.7567475,141.14548,22.825352,105.80067,33.619999,0.48250595,5.523562,2.9315691,8.529994,296.57419,404.44998,5.6825762,0,0,5.6825762,250.80269,19.944298,11.365152,300.789,838,36,112,0.39974633,0.20439479,0.1,0,0,0 163,Clc1cc2c(NC(=O)CN=C2c2ccccc2)cc1,Nordazepam,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,38.916721,0,0,1,1,2,0,12,0,30,1,3,19,14,48.54961,1.6183203,0,0,15,1,0,11,0,2,1,0,0,1.7579554,-2.2714543,-0.61379367,0.62037462,2.3739479,-2.4159982,-0.54495531,0.81692916,2.4091978,-1.9543854,-0.42175692,0.86441731,2.6955419,15.383277,1,0.047619049,12,32,2,21,2,1,0.047619049,18,0,13.242276,10.815265,8.3259087,9.828063,9.2371836,6.3131762,4.5022707,6.357738,0,0,0.78217828,8,0,-0.80764753,-0.41152593,0.078025721,2.4363427,-1.0068324,-0.28974849,0.16894923,2.5377977,-0.44658002,-0.21557571,0.23389834,2.7609034,13.959184,6.1854935,3.1911356,10.098604,4.387013,2.2283709,2.3317215,3,1,1,0,2.9119999,-4.6376801,7.5924883,0,1,18,1,3,1,0,3.1900001,-3.1900001,1.3505938,-1.3505938,0.18263792,0.23992047,8.9368258,56.052963,13.192325,8.6190128,12.949531,0,0,36.764713,90.856468,0,0,0,19.249496,0.13689101,0.8689571,0.59575552,0.078564301,0.13104293,0.40424451,0.052478619,214.4223,147.00757,19.386389,32.335918,99.750656,12.949531,0.5,1,3.1900001,-3.1900001,0.17836991,0.21818182,0.75341529,0.59575552,0.078564301,0.24658473,0.40424451,0.16802041,185.91142,147.00757,19.386389,60.846809,99.750656,41.460419,4,0,3,0.17836991,0.21818182,1,3.1294999,0,26.026281,23.862217,18.439579,6.37115,16.78553,3.5006065,141.14548,0,41.905392,7.70297,23.862217,16.78553,0,9.8717566,20.767498,141.14548,26.455109,39.148643,41.459999,0.51875818,5.3923173,2.8251319,8.2353954,246.75822,346.10907,19.249496,0,0,5.6825762,191.98579,19.649082,24.932074,270.71899,643,32,100,0.35614067,0.18391404,0.0,0,0,1 164,Clc1cc2c(NC(=O)[C@H](N=C2c2ccccc2F)C(O)=O)cc1,Loflazepate,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,42.170929,0,0,2,2,4,0,12,0,33,3,7,23,15,62.490837,1.8936617,0,0,16,1,1,10,0,2,3,0,0,1.8752544,-2.2737682,-0.6262852,0.61338639,2.4654408,-2.5067918,-0.53134251,0.83869296,2.4092627,-1.9999938,-0.42183641,0.86327159,2.731451,16.451071,2,0.079999998,12,35,3,25,2,2,0.079999998,20,0,16.560114,12.341584,8.6188021,10.1459,10.969234,7.0123243,4.6427345,6.4494896,1,0,0.8678509,8,0,-0.80654573,-0.46247524,0.081028804,2.5136898,-1.0085022,-0.37624398,0.2002337,2.5717022,-0.43092006,-0.22320729,0.24839695,2.8182685,17.811199,7.4861112,3.8194444,12.98312,5.3719192,2.708262,3.0323598,5,2,1,0,2.6889999,-4.9285002,8.3540668,0,1,18,1,3,2,0,4.4499998,-4.4499998,2.0380945,-2.0380945,0.14410995,0.16156366,8.9368258,47.52219,9.0208454,8.6190128,13.470133,27.65803,0,61.274521,54.091755,0,0,11.908636,32.816418,7.9044313,0.66896152,0.59315759,0.18582362,0.3310385,0.40684238,0.14521487,189.46515,167.99576,52.629486,93.757645,115.22704,41.128162,0.5,1,4.4499998,-4.4499998,0.14808989,0.1564045,0.65692174,0.59315759,0.14377673,0.34307823,0.40684238,0.1993015,186.05522,167.99576,40.720848,97.16758,115.22704,56.446728,4,0,3,0.14808989,0.1564045,1,2.7218001,0,33.771748,60.827419,25.385227,6.37115,16.78553,3.5006065,123.50229,0,56.865505,8.3544502,47.724434,31.745644,34.506245,13.853725,20.767498,123.50229,15.760995,39.148643,78.760002,0.45137304,5.643856,2.8879027,8.8128214,283.22281,383.38153,19.249496,0,0,5.6825762,183.50682,34.357582,52.065914,332.71799,1043,42,122,0.24161214,0.31011423,0.1,1,0,1 165,Clc1cc2c(NC(=O)[C@H](N=C2c2ccccc2F)C(OCC)=O)cc1,Ethyl loflazepate,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,48.358101,0,0,2,2,3,0,12,0,39,1,4,25,17,71.014183,1.8208764,0,0,18,1,1,14,0,2,3,0,0,1.8592004,-2.3882368,-0.60816032,0.61331856,2.4919615,-2.5352638,-0.51269627,0.77229714,2.4165556,-2.163188,-0.42079127,0.85737115,2.7456567,22.739899,3,0.11111111,12,41,3,27,3,4,0.14814815,26,0,17.974327,14.009726,10.325909,11.853006,12.007239,7.9886236,5.3498411,7.1565967,1,0,0.8305465,10,0,-0.80674767,-0.41946864,0.056633212,2.5685394,-1.0084528,-0.29278487,0.15779601,2.6158516,-0.51359886,-0.21020655,0.21122962,2.865211,19.753086,8.792244,4.4659748,14.797178,6.5010357,3.269968,3.8478792,5,1,1,0,3.2939999,-5.6680398,9.3488569,0,1,18,1,3,3,0,4.23,-4.23,2.0630701,-2.0630701,0.14360625,0.15673642,21.732985,71.004257,9.0208454,8.6190128,3.1459606,27.65803,0,80.022194,54.091755,0,0,11.908636,32.816418,2.6406472,0.75773412,0.56244725,0.14679722,0.2422659,0.43755272,0.09546867,244.49104,181.47966,47.3657,78.169693,141.18109,30.803991,0.5,1,4.23,-4.23,0.15579197,0.16453901,0.70082843,0.50434387,0.10988962,0.29917154,0.4956561,0.18928193,226.12982,162.73198,35.457066,96.530914,159.92877,61.073849,5,0,3,0.15579197,0.16453901,1,3.2003,0,33.771748,71.827309,20.926258,6.37115,16.78553,3.5006065,123.50229,0,90.191521,9.2541704,58.724319,31.745644,9.1210184,13.853725,20.767498,123.50229,36.687252,72.474655,67.760002,0.42433795,5.7548876,3.0697157,9.0493994,322.66074,434.37906,32.816418,0,0,5.6825762,234.97374,36.861336,38.498993,360.772,1339,45,130,0.082561828,0.36552441,0.5,0,0,1 166,Clc1cc2c(NC(O[C@]2(C#CC2CC2)C(F)(F)F)=O)cc1,Efavirenz,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,severe hepatotoxic,0,LiuZ_OBrien,,,,,,,,,5/5,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien,Positive,1,37.196136,0,0,2,2,1,0,6,0,30,1,2,21,17,58.619537,1.9539845,0,0,14,1,3,9,0,1,2,0,0,1.8878354,-2.4102862,-0.58709878,0.61369461,2.7286608,-2.4588118,-0.37684977,0.82740438,2.8367441,-2.20874,-0.3259837,0.86969155,2.9702547,17.401863,2,0.086956523,6,32,1,23,3,3,0.13043478,24,1,15.250712,11.307899,7.7236147,8.8364992,9.8162985,6.5894713,4.3432055,5.5833001,1,0,0.93335712,8,0,-0.78637546,-0.41251838,0.054940633,2.4778147,-0.99365526,-0.28378189,0.26983789,2.5680554,-0.49235034,-0.16766736,0.27251366,2.7264199,15.879017,5.5709877,2.8125,12.796671,4.4377546,2.2204711,2.7042136,3,1,1,0,4.1027598,-5.78092,7.0707598,0,1,15,1,3,2,0,4.0430002,-4.0430002,1.7228861,-1.7228861,0.25238311,0.17505245,28.055216,19.495708,0,8.6190128,0,0,28.245012,54.167339,61.198936,0,35.725906,13.566921,2.503756,0.13689101,0.82340091,0.66464037,0.06438864,0.17659907,0.33535963,0.11221042,207.26212,167.29974,16.207567,44.452579,84.414948,28.245012,0.5,1,4.0430002,-4.0430002,0.25228789,0.14098442,0.64722955,0.67341435,0.2063188,0.35277042,0.32658565,0.14645162,162.91721,169.50829,51.933475,88.797501,82.206413,36.864025,4,0,3,0.25228789,0.14098442,1,4.3846078,0,33.086903,10.999887,34.061146,7.5963712,0,3.5006065,52.929554,37.736813,110.64795,6.9905701,34.862103,44.880341,12.170312,40.74733,20.767498,90.666367,7.3166366,39.148643,38.330002,0.48250595,5.523562,2.8077486,8.5467377,251.71471,338.2178,13.566921,0,0,5.6825762,200.6492,21.703266,19.249496,315.67798,807,37,118,0.64600766,0.16210181,0.7,0,0,1 167,Clc1cc2c(Nc3c(cccc3)C2CCCN(C)C)cc1,Clomacran,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,50.062653,0,0,2,3,1,0,12,0,42,1,2,21,19,57.180016,1.361429,0,0,18,1,0,21,0,2,0,0,0,1.6941429,-2.6794908,-0.53499478,0.57125849,2.6116529,-2.6814828,-0.32577804,0.7393018,2.7311981,-2.4060261,-0.30602866,0.76999253,2.8885438,26.017347,4,0.17391305,12,44,0,23,7,4,0.17391305,32,0,14.819627,13.32123,11.240123,12.53517,10.147867,7.8285842,5.5509825,7.1910715,1,1,0.70507389,9,0,-0.8641063,-0.35227972,0.035353925,2.7143881,-0.95311004,-0.24824913,0.16337584,2.863687,-0.5243718,-0.15904427,0.18536156,3.0033517,15.879017,7.0507812,3.6734693,13.075712,5.7459002,2.969763,3.5777016,2,1,1,0,4.6110001,-4.0729098,8.8870192,0,1,16,1,3,4,1,2.924,-2.925,1.1436949,-1.1436949,0.11681088,0.26960143,73.368866,29.857702,8.6190128,0,0,0,0,130.50902,66.346657,0,0,0,0.13689101,0,0.99955678,0.63785052,0.00044324511,0.00044324511,0.36214951,0,308.70126,196.99257,0.13689101,0.13689101,111.84558,0,0.44444445,0.80000001,2.924,-2.925,0.1367989,0.27692309,0.77844185,0.38829479,0.00044324511,0.22155814,0.61170524,0.22111489,240.41255,119.92024,0.13689101,68.425606,188.91791,68.288719,5,0,3,0.1367989,0.27692309,0.66666669,4.8706999,0,21.135065,0,18.439579,6.37115,65.794373,7.9114027,123.50229,37.736813,44.66214,9.0807695,0,3.1243138,0,14.282553,23.524246,161.23911,18.439579,104.94302,15.27,0.48250595,5.523562,3.0589597,8.5100098,308.83817,426.66876,0,0,0,5.6825762,284.50128,0,5.6825762,300.83301,896,33,110,0.32852605,0.49329123,0.0,1,1,1 168,Clc1cc2c(Oc3c(N=C2N2CCN(CC2)C)cccc3)cc1,Loxapine,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,A ,1,Rodgers,,,,3/4,Zhu LiuR LiuZ_SIDER Rodgers,Positive,1,49.964275,0,0,2,2,2,0,12,0,41,0,2,23,18,64.787445,1.5801816,0,0,18,1,0,18,0,3,1,0,0,1.5550704,-2.7491157,-0.58186734,0.61520535,2.6451454,-2.871011,-0.43005592,0.77358502,2.540313,-2.4586036,-0.37563014,0.82840592,2.9272823,27.293726,1,0.03846154,12,44,1,26,2,1,0.03846154,31,0,15.811191,13.753661,10.869879,12.242276,11.20351,8.1735239,4.8153839,6.4494896,0,0,0.75446182,10,0,-0.86625546,-0.39667335,0.045683779,2.6791105,-0.96656758,-0.3066794,0.15649958,2.7591341,-0.51362568,-0.17290859,0.18974955,2.9683149,16.467455,7.0869246,3.52,13.223721,5.6303954,2.7739422,3.2371643,4,0,1,0,3.303,-4.2618799,9.1624575,0,1,23,1,4,3,0,3.618,-3.619,1.5665261,-1.5665261,0.089445256,0.22527376,89.355286,62.077316,19.649082,0,0,0,0,84.513206,54.091755,0,0,5.6825762,0,2.503756,0.9742465,0.46179229,0.02575347,0.02575347,0.53820771,0,309.68665,146.79129,8.1863317,8.1863317,171.08168,0,0.5,1,3.618,-3.619,0.11442786,0.22381873,0.70780426,0.38868546,0.017876877,0.29219574,0.61131454,0.27431884,224.99185,123.5526,5.6825762,92.881126,194.32037,87.198547,5,0,4,0.11442786,0.22381873,1,3.7714,10.999887,8.5765476,0,73.758316,3.185575,49.682716,3.5006065,123.50229,0,52.392246,9.3234997,0,34.034046,0,17.173038,2.7567475,123.50229,76.086235,72.04583,28.07,0.46357921,5.7004399,3.0407736,8.7912474,317.87299,434.50174,5.6825762,0,0,0,285.68378,13.694319,5.6825762,327.815,1075,41,126,0.19441004,0.85590017,0.1,0,0,1 169,Clc1cc2c(Oc3c(N=C2N2CCNCC2)cccc3)cc1,Amoxapine,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,0,Ekins,I ,0,Rodgers,,,,1/4,Zhu LiuZ_SIDER Ekins Rodgers,Negative,0,46.870689,0,0,2,2,2,0,12,0,38,1,3,22,17,61.179489,1.6099865,0,0,17,1,0,16,0,3,1,0,0,1.5741323,-2.716197,-0.63493365,0.65656102,2.6174264,-2.8889599,-0.59433401,0.77462327,2.5086503,-2.424005,-0.48071998,0.83161479,2.9015248,23.787312,1,0.039999999,12,41,1,25,2,1,0.039999999,28,0,14.940947,12.806448,9.8698788,11.242276,10.809663,7.800962,4.8153839,6.4494896,0,0,0.76822811,9,0,-0.86242938,-0.43046743,0.062203467,2.6281722,-1.1542467,-0.31936374,0.18287449,2.7197766,-0.50895,-0.2165993,0.19826761,2.9235082,15.5232,6.8571429,3.2986112,12.332818,5.3839531,2.5678456,3.0181506,4,1,1,0,3.0350001,-4.1309299,8.7097988,0,1,23,1,4,3,0,3.7079999,-3.7090001,1.5645456,-1.5645456,0.089558356,0.22556899,76.559128,62.077316,28.268095,0,0,0,0,61.274521,54.091755,0,0,5.6825762,0,2.6406472,0.97135788,0.42564362,0.028642099,0.028642099,0.57435638,0,282.27081,123.6895,8.3232231,8.3232231,166.90454,0,0.44444445,0.80000001,3.7079999,-3.7090001,0.11165048,0.24265301,0.73021352,0.42564362,0.020026106,0.26978648,0.57435638,0.24976037,212.19569,123.6895,5.8194671,78.398338,166.90454,72.578873,5,0,4,0.11165048,0.24265301,1,3.4291999,29.010639,5.4522343,0,73.758316,3.185575,16.78553,3.5006065,123.50229,0,52.392246,8.8607702,0,30.909731,18.01075,17.173038,2.7567475,123.50229,76.086235,39.148643,36.860001,0.47938794,5.643856,2.9251459,8.6701946,290.59402,408.45679,5.6825762,0,0,0,251.78432,13.694319,11.365152,313.78799,936,39,120,0.10695598,0.78007632,0.0,0,0,0 170,Clc1cc2c(Sc3c(C=C2OCCN(C)C)cccc3)cc1,Zotepine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,50.664272,0,0,2,3,2,0,12,0,40,0,2,22,20,62.759823,1.5689956,0,0,18,1,0,18,0,1,1,0,1,1.6894506,-2.5955637,-0.55302405,0.58850741,2.5001054,-2.6947868,-0.41168499,0.8206389,2.5153306,-2.319623,-0.38282731,0.84659827,2.7658861,26.273726,4,0.16666667,12,42,1,24,5,4,0.16666667,29,0,15.526733,14.247116,11.033015,12.53517,10.63103,8.3878803,4.8927345,6.7659864,0,0,0.75851113,10,0,-0.85876417,-0.36550009,0.053875748,2.5340292,-0.95886409,-0.23153834,0.15752853,2.6939554,-0.51712716,-0.16647869,0.22097343,2.8522606,16.84375,7.7134986,4.3083901,14.877817,6.7707968,3.7647581,4.5788488,2,0,1,0,5.3249998,-5.5505099,9.5057878,0,1,17,1,3,4,1,2.7750001,-2.7750001,1.2219009,-1.2219009,0.069598675,0.28053942,62.412903,66.063675,0,0,0,0,0,109.96043,86.107277,0,0,0,0,2.503756,0.99234438,0.60716301,0.007655622,0.007655622,0.39283702,0,324.54428,198.57147,2.503756,2.503756,128.47658,0,0.5,1,2.7750001,-2.7750001,0.1009009,0.2918919,0.703758,0.45829827,0.068076767,0.296242,0.54170173,0.22816524,230.16267,149.88556,22.264374,96.885368,177.16249,74.620995,5,0,3,0.1009009,0.2918919,1,4.8808999,0,3.1243138,10.999887,39.365837,6.37115,68.895844,3.5006065,128.74571,17.643185,71.368187,9.4394999,10.999887,3.1243138,3.1014678,9.8717566,5.2434282,123.50229,57.009022,137.16257,12.47,0.46637034,5.5849624,3.1302435,8.6449223,327.04803,437.5242,2.503756,0,0,0,311.73196,0,2.503756,331.867,1021,36,114,0.3691515,0.48361674,0.7,0,0,0 171,Clc1cc2c(Sc3c(N=C2N2CCN(CC2)C)cccc3)cc1,Clotiapine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,52.062275,0,0,2,2,2,0,12,0,41,0,2,23,19,64.787445,1.5801816,0,0,18,1,0,18,0,3,0,0,1,1.5550704,-2.7493143,-0.58428842,0.611754,2.644865,-2.8711319,-0.41745567,0.79542172,2.541903,-2.4586399,-0.36679316,0.83928043,2.9276671,27.657726,1,0.03846154,12,44,1,26,2,1,0.03846154,31,0,15.811191,14.570158,10.869879,12.242276,11.20351,8.9900208,4.8153839,6.4494896,0,0,0.77065009,10,0,-0.86637259,-0.39737719,0.048050985,2.6765428,-0.96652997,-0.2651431,0.18701702,2.7600291,-0.51366204,-0.17408641,0.2439225,2.980252,16.467455,7.0869246,3.52,14.202929,6.0689764,2.9981685,3.7477064,3,0,1,0,3.9389999,-5.32443,9.6883879,0,1,23,1,4,3,0,3.658,-3.6570001,1.3877392,-1.3877392,0.099894188,0.25432509,97.724487,53.618797,11.190562,0,0,0,0,84.513206,73.852371,0,0,5.6825762,0,0,0.98259985,0.50231844,0.017400151,0.017400151,0.49768159,0,320.89944,164.04816,5.6825762,5.6825762,162.53384,0,0.5,1,3.658,-3.6570001,0.1131766,0.22149302,0.65508896,0.43116114,0.077907518,0.34491107,0.56883889,0.26700354,213.94026,140.80946,25.443193,112.64175,185.77254,87.198547,5,0,4,0.1131766,0.22149302,1,4.1303,0,8.5765476,0,73.758316,3.185575,52.784184,3.5006065,123.50229,0,74.124931,9.7285004,0,23.034157,3.1014678,6.6861815,2.7567475,123.50229,76.086235,104.26537,18.84,0.46357921,5.7004399,3.0407736,8.7912474,326.582,446.22324,5.6825762,0,0,0,296.89655,11.190562,5.6825762,343.88199,1075,41,126,0.2321468,0.58357751,0.7,0,0,0 172,Clc1cc2c(cc1)\C(\c1ncccc1CC2)=C\1/CCNCC/1,Desloratadine,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,50.489067,0,0,2,2,2,0,12,0,41,1,3,22,20,56.238388,1.371668,0,0,19,1,0,19,0,2,0,0,0,1.6109858,-2.6769867,-0.61011779,0.62989724,2.603554,-2.7561567,-0.49430424,0.74018323,2.6402025,-2.3954868,-0.41632617,0.81344539,2.8839941,23.170933,0,0,12,44,1,25,2,0,0,31,0,14.940947,13.287849,11.206742,12.526733,10.8265,8.3634481,6.6075892,8.3409014,0,0,0.72496176,9,0,-0.84760177,-0.39928252,0.062574953,2.7689481,-1.1529601,-0.29299536,0.18154307,2.865798,-0.50680113,-0.19856806,0.21054187,3.0532846,15.5232,6.8571429,3.1653478,12.654064,5.5317469,2.5342677,3.1817765,2,1,1,0,3.431,-3.4923799,9.1217918,0,1,24,1,4,2,0,3.0669999,-3.0680001,1.0975404,-1.0975404,0.1111178,0.28734505,74.658836,32.291866,8.6190128,0,0,0,0,104.58023,56.300293,0,0,0,5.6825762,0.13689101,0.97938329,0.59056991,0.02061669,0.02061669,0.40943009,0,276.45026,166.7,5.8194671,5.8194671,115.56972,0,0.44444445,0.80000001,3.0669999,-3.0680001,0.11737855,0.29335073,0.82381666,0.37379175,0.028440908,0.17618334,0.62620825,0.14774244,232.53848,105.51009,8.0280066,49.73122,176.75961,41.703213,5,0,4,0.11737855,0.29335073,1,3.8361299,18.01075,16.78553,0,40.064732,12.313473,40.922386,3.5006065,105.43027,37.736813,39.148643,9.0160704,0,16.78553,21.196325,18.999655,0,180.9039,36.879158,39.148643,24.92,0.47938794,5.643856,2.8896117,8.6758261,282.26971,428.75085,5.6825762,0,0,0,255.01891,0,11.365152,310.828,918,40,120,0.3166115,0.52729988,0.0,1,0,1 173,Clc1cc2c(n(cc2C2CCN(CC2)CCN2CCNC2=O)-c2ccc(F)cc2)cc1,Sertindole,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,67.515617,0,0,2,3,2,0,15,0,57,1,3,31,25,92.224197,1.6179684,0,0,24,1,1,26,0,4,1,0,0,1.164685,-2.7920873,-0.61725014,0.5960806,2.7234631,-2.8292754,-0.52244991,0.80680841,2.767772,-2.5195036,-0.43407214,0.81928778,2.9934971,37.604382,5,0.14285715,16,61,1,35,3,5,0.14285715,44,0,21.371668,18.114754,14.353006,15.93251,15.08052,11.277013,7.203248,8.9907312,0,0,0.76068246,16,0,-0.8542133,-0.40606919,0.051346395,2.8969922,-1.1678224,-0.28191024,0.21766125,2.9774516,-0.52017105,-0.2116048,0.18431541,3.1703088,22.775511,10.092,5.0865054,18.10586,7.9577661,3.9869587,4.6478128,5,1,1,0,4.3660002,-4.8384199,12.142734,0,1,27,0,5,7,2,4.8439999,-4.8449998,2.1385927,-2.1385927,0.1491213,0.15727913,129.8623,66.414955,9.0208454,8.6190128,0,0,17.440542,131.78014,29.581947,0,0,25.475557,0,0.13689101,0.89708418,0.44695231,0.061225142,0.10291579,0.55304772,0.041690655,375.27921,186.97453,25.612448,43.05299,231.35765,17.440542,0.5,1,4.8439999,-4.8449998,0.14244427,0.16718267,0.67570454,0.41434124,0.072788395,0.32429546,0.58565879,0.25150707,282.66895,173.33228,30.449728,135.66324,244.99991,105.2135,8,0,5,0.14244427,0.16718267,1,4.6276002,18.01075,12.977676,9.1210184,110.63747,3.185575,0,7.9114027,148.19049,37.736813,77.97097,12.16297,23.862217,23.107834,27.131769,11.096977,7.4738488,178.45346,115.46742,39.148643,40.509998,0.37643659,6.129283,3.7712841,9.595171,418.33218,579.67682,13.566921,0,0,5.6825762,359.42889,17.440542,19.249496,440.94998,2921,49,170,0.28145227,0.62869596,0.7,0,0,0 174,Clc1cc2nc(ccc2cc1)\C=C\c1cc(ccc1)C(SCC1(CC1)CC(O)=O)CCc1ccccc1C(O)(C)C,Montelukast,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,0,Ekins,,,,0,1,Chen,3/5,Fourches LiuR LiuZ_SIDER Ekins Chen,Positive,1,94.190552,0,0,3,4,4,0,22,0,77,3,7,41,36,112.14547,1.4564347,0,0,35,1,0,36,0,1,3,0,1,1.1588976,-2.6146958,-0.57007474,0.62663722,2.8576491,-2.5055382,-0.4850747,0.74679071,2.9519398,-2.3388319,-0.42917046,0.81920135,3.118283,44.33345,12,0.26666668,23,81,2,45,8,12,0.26666668,56,0,29.036959,25.088772,20.980246,23.622746,19.599905,15.514993,12.276362,15.643109,1,1,0.7322579,17,0,-0.79363519,-0.39972088,0.066793762,2.9117949,-0.87274861,-0.26807359,0.14980321,3.058578,-0.52470982,-0.19882423,0.21181998,3.1981287,32.395061,14.4,8.8035364,26.727381,11.820738,7.2006135,7.7057896,4,2,0,2,9.1470003,-8.9109602,17.027489,0,1,27,0,5,12,4,6.4850001,-6.4850001,2.5489318,-2.5489318,0.10206068,0.15084641,107.78032,77.37989,0,0,20.648346,14.708499,0,130.15439,164.38589,0,19.760618,5.6825762,13.566921,15.535081,0.87685901,0.612858,0.061068159,0.123141,0.387142,0.062072836,499.46109,349.08548,34.784576,70.141418,220.51706,35.356846,0.47058824,0.8888889,6.4850001,-6.4850001,0.10161912,0.10485736,0.79879034,0.5126012,0.0957601,0.20120965,0.48739877,0.10544956,454.99298,291.97894,54.545197,114.60953,277.62357,60.064331,9,0,5,0.10161912,0.10485736,0.53658539,9.35497,25.385227,24.530994,23.862217,42.61879,15.499047,18.868406,3.5006065,234.07849,113.53594,138.02022,17.14786,23.862217,42.170757,25.385227,21.775608,4.7171016,323.70343,60.265396,138.02022,70.419998,0.30124658,6.4918532,3.9933765,10.441765,569.60254,800.5321,5.6825762,0,0,0,475.26007,14.708499,46.383339,586.19598,6351,62,220,0.043259867,0.89299107,1.0,2,4,1 175,Clc1cc2nc3c(cc(OC)cc3)c(N[C@H](CCCN(CC)CC)C)c2cc1,Mepacrine (Quinacrine),0,Zhu LD,1,Fourches,,,,,,,,,moderate hepatotoxic,1,LiuZ_OBrien,,,,,,,,,2/3,Zhu Fourches LiuZ_OBrien,Positive,1,66.765793,0,0,2,3,3,0,14,0,58,1,4,28,24,83.759369,1.4441271,0,0,23,1,0,30,0,3,1,0,0,1.6207067,-2.7270055,-0.54447967,0.50396806,2.6385708,-2.7484934,-0.31259304,0.62522292,2.6746662,-2.4520612,-0.26334691,0.69082946,2.908613,39.092209,9,0.30000001,16,60,0,30,9,9,0.30000001,44,0,20.095648,18.013556,15.076985,16.396976,13.549575,10.489771,7.3758798,8.9991322,1,0,0.70301694,13,0,-0.86131865,-0.36657435,-0.0020155024,2.7878122,-0.98247665,-0.27939916,0.13073955,2.9093361,-0.52444959,-0.15245216,0.14407879,3.0746255,22.68,10.857822,5.7956104,19.3603,9.2114334,4.8952346,6.3691473,4,1,1,1,5.7119999,-5.6842899,11.765323,1,1,16,1,3,9,1,3.7379999,-3.7390001,1.6966712,-1.6966712,0.075442694,0.20504355,129.08771,60.246098,8.6190128,0,0,0,0,149.2567,67.077301,0,0,5.6825762,0.13689101,2.503756,0.98030519,0.53159463,0.019694807,0.019694807,0.4684054,0,414.28683,224.65723,8.3232231,8.3232231,197.95282,0,0.46153846,0.85714287,3.7379999,-3.7390001,0.1070091,0.23241508,0.7679612,0.26368183,0.019694807,0.23203881,0.73631817,0.21234399,324.54813,111.43459,8.3232231,98.061928,311.17545,89.738708,7,0,3,0.1070091,0.23241508,0.60714287,5.9724002,10.999887,37.920593,3.9819686,55.318733,0,35.383869,3.5006065,115.29331,37.736813,147.12686,12.09177,0,30.909731,0,12.726004,30.2017,143.59592,55.318733,174.51056,37.389999,0.38983503,5.9068904,3.5409555,9.3283491,422.61005,568.92792,8.1863317,0,0,5.6825762,385.02576,0,13.868908,399.966,2125,45,142,0.1192634,0.60018033,0.2,0,1,1 176,Clc1cc2nccc(NC(CCCN(CC)CC)C)c2cc1,Chloroquine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,0,Ekins,,,,0,1,Chen,4/6,Zhu Fourches LiuR LiuZ_SIDER Ekins Chen,Positive,1,54.496616,0,0,2,3,2,0,10,0,48,1,3,22,19,66.05323,1.376109,0,0,18,1,0,26,0,3,0,0,0,1.7247424,-2.7271516,-0.52130204,0.56473768,2.6384404,-2.7485859,-0.30679056,0.6685183,2.6737285,-2.4521837,-0.28124526,0.73497981,2.908107,32.803383,8,0.34782609,11,49,0,23,9,8,0.34782609,38,0,15.949383,14.527956,11.999636,12.957819,10.634561,8.5459652,6.0098543,7.1077204,1,1,0.69265056,13,0,-0.86133367,-0.35617861,0.025049061,2.6710541,-0.98244214,-0.25815326,0.13903172,2.7596283,-0.52444798,-0.12162267,0.1654097,2.9367175,18.340265,9.333333,5.5514975,15.752501,7.9550042,4.7053404,5.6959639,3,1,1,0,4.2870002,-3.78723,9.4584322,0,1,11,1,2,8,1,3.076,-3.076,1.2988669,-1.2988669,0.098535612,0.23315085,118.62743,28.026482,8.6190128,0,0,0,0,124.74689,67.077301,0,0,0,5.8194671,0,0.98351038,0.56002939,0.016489638,0.016489638,0.43997061,0,347.09714,197.64366,5.8194671,5.8194671,155.27293,0,0.46153846,0.85714287,3.076,-3.076,0.13003901,0.28250974,0.81904799,0.23920958,0.016489638,0.18095201,0.76079041,0.16446237,289.05563,84.421028,5.8194671,63.860966,268.49557,58.0415,7,0,2,0.13003901,0.28250974,1,4.8105998,0,37.920593,3.9819686,55.318733,0,0,3.5006065,92.504196,37.736813,141.88344,9.6859703,0,19.909843,0,7.4825754,25.4846,125.5239,55.318733,139.12669,28.16,0.4530769,5.523562,3.4880383,8.5913696,352.9166,461.82016,5.6825762,0,0,5.6825762,320.68323,0,11.365152,319.88,1212,31,106,0.2403753,0.44635928,0.3,0,0,1 177,Clc1cc2nccc(NC(CCCN(CCO)CC)C)c2cc1,Hydroxychloroquine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,55.298618,0,0,2,3,3,0,10,0,49,2,5,23,19,73.09581,1.4917513,0,0,18,1,0,26,0,3,1,0,0,1.7071848,-2.7255349,-0.56377304,0.58635724,2.6425762,-2.7714784,-0.43249303,0.6338954,2.6710722,-2.4535501,-0.35787159,0.80017018,2.9096878,32.803383,9,0.375,11,50,0,24,10,9,0.375,39,0,16.65649,14.682277,11.706742,12.664926,11.134561,8.6550865,5.8027477,6.9006133,1,1,0.71411598,14,0,-0.85591733,-0.36556283,0.043526322,2.6817398,-0.98257565,-0.27968076,0.13428044,2.7588785,-0.52460891,-0.17568123,0.18449563,2.9447241,19.326389,10.095734,6.094183,16.715828,8.6712513,5.2066832,6.3020496,4,2,1,0,3.2520001,-3.2574799,9.6746702,0,1,11,1,2,9,0,3.756,-3.756,1.6336962,-1.6336962,0.12820661,0.24101615,119.0236,51.508545,8.6190128,0,10.324173,0,0,111.55457,48.329624,0,0,0,5.8194671,7.7675405,0.93411928,0.47795248,0.037435286,0.065880723,0.52204752,0.028445438,339.03534,173.47121,13.587008,23.91118,189.47533,10.324173,0.5,1,3.756,-3.756,0.10649627,0.23136315,0.73300761,0.25400043,0.037435286,0.26699242,0.74599957,0.22955713,266.04257,92.188568,13.587008,96.903969,270.75797,83.316963,7,0,2,0.10649627,0.23136315,0.60869563,3.783,25.385227,37.920593,3.9819686,76.244995,0,0,3.5006065,92.504196,37.736813,108.55742,9.8271503,0,45.295071,0,7.4825754,25.4846,125.5239,76.244995,105.80067,48.389999,0.43892586,5.5849624,3.5613494,8.7194891,362.94653,470.34238,5.6825762,0,0,5.6825762,313.33325,0,24.932074,335.879,1390,32,110,0.3327269,0.50535965,0.0,0,0,0 178,Clc1cc2nccc(Nc3cc(CN(CC)CC)c(O)cc3)c2cc1,Amodiaquin,,,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,,,,5/5,Fourches LiuR LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,56.151447,0,0,2,3,3,0,16,0,47,2,5,25,21,71.764732,1.5269091,0,0,20,1,0,22,0,3,1,0,0,1.5503091,-2.6475804,-0.56395644,0.59541506,2.5379684,-2.6535087,-0.3794007,0.78555888,2.5893614,-2.3641346,-0.33039576,0.86951983,2.8165379,28.430553,6,0.22222222,17,49,0,27,6,6,0.22222222,32,0,17.81119,15.215656,12.240123,13.819627,12.100886,8.8368855,6.1158433,7.9966965,0,0,0.72983867,13,0,-0.85521257,-0.37832782,0.034755968,2.605166,-0.92403632,-0.26611841,0.1601467,2.758893,-0.52164006,-0.15962191,0.25161999,2.9025719,19.753086,9.2739229,5.0416665,15.61318,7.253612,3.9123437,4.5300779,4,2,1,1,4.5749998,-4.49195,10.293587,0,1,17,1,3,6,1,3.9330001,-3.9330001,1.6110616,-1.6110616,0.13489576,0.22315532,101.25026,49.281158,8.6190128,0,10.324173,0,0,114.37752,67.077301,0,0,0,5.8194671,7.7675405,0.934403,0.53507006,0.037274059,0.06559699,0.46492994,0.028322928,340.60526,195.04182,13.587008,23.91118,169.47461,10.324173,0.46153846,0.85714287,3.9330001,-3.9330001,0.11441647,0.20594966,0.78380477,0.35982418,0.037274059,0.21619524,0.64017582,0.17892118,285.70972,131.16182,13.587008,78.806717,233.35461,65.219711,7,0,3,0.11441647,0.20594966,1,5.4456,25.385227,37.920593,0,36.879158,3.185575,0,3.5006065,145.43375,0,134.99718,10.49725,0,45.295071,0,11.929609,28.241346,159.15622,36.879158,105.80067,48.389999,0.42433795,5.7548876,3.4683421,8.9892712,364.51642,487.59952,5.6825762,0,0,5.6825762,317.75034,0,24.932074,355.86899,1580,39,128,0.37093657,0.36668336,0.8,1,0,1 179,Clc1cc2nccc(Nc3ccccc3C(OCC(O)CO)=O)c2cc1,Glafenine,,,1,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,4/4,Fourches LiuZ_Pfizer Ekins Chen,Positive,1,52.36348,0,0,3,4,4,0,16,0,43,3,7,26,19,73.131897,1.7007416,0,0,19,1,0,17,0,2,4,0,0,1.5735295,-2.5029435,-0.57443124,0.61310005,2.5403197,-2.6707757,-0.5662725,0.72756916,2.4331613,-2.2933331,-0.40220001,0.91696602,2.739033,23.858519,6,0.21428572,17,45,1,28,5,7,0.25,27,0,18.518297,14.479747,10.687716,12.396976,12.579719,8.3239918,5.5038891,7.5075679,1,1,0.80065304,14,0,-0.79840803,-0.40602332,0.11488772,2.5059843,-0.93938744,-0.37140307,0.14459775,2.6360173,-0.52286464,-0.21731886,0.2906974,2.8131082,20.727041,9.9722996,5.5177011,15.916125,7.5710268,4.1550727,4.6346698,6,3,1,0,2.789,-4.3046799,9.980195,0,1,17,1,3,6,0,4.9569998,-4.9569998,2.2890053,-2.2890053,0.12905811,0.17142265,36.873302,98.526077,13.523942,0,20.648346,14.708499,0,73.529427,54.091755,0,0,0,19.386389,18.038837,0.79165035,0.47247022,0.10713535,0.20834965,0.52752978,0.1012143,276.54449,165.0464,37.425224,72.782066,184.28017,35.356846,0.5,1,4.9569998,-4.9569998,0.12789994,0.13717975,0.64815688,0.47247022,0.10713535,0.35184312,0.52752978,0.24470776,226.41843,165.0464,37.425224,122.90815,184.28017,85.482925,7,0,3,0.12789994,0.13717975,1,3.1417999,50.770454,42.541744,17.468536,41.852516,27.047791,0,3.5006065,163.07693,0,44.66214,9.98528,34.862103,67.555984,0,13.154831,28.241346,158.35983,49.59798,39.148643,91.68,0.41210872,5.8073549,3.505132,9.109128,349.32657,465.62988,19.249496,0,0,5.6825762,257.96036,17.212255,52.065914,372.80798,1750,40,132,0.24262701,0.72060108,0.5,0,0,1 180,Clc1cc\2c(Sc3c(cccc3)/C/2=C/CCN(C)C)cc1,Chlorprothixene,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.862274,0,0,2,2,1,0,12,0,39,0,1,21,20,56.013386,1.4362407,0,0,18,1,0,18,0,1,0,0,1,1.6960737,-2.6080532,-0.57377172,0.60925937,2.49611,-2.6599998,-0.42244193,0.78233451,2.5494485,-2.3221893,-0.37324861,0.83087158,2.7780197,24.357725,3,0.13043478,12,41,1,23,6,3,0.13043478,28,0,14.819627,13.838867,11.033015,12.53517,10.147867,8.2646542,5.2623076,7.1910715,0,0,0.73997539,9,0,-0.86317545,-0.37256813,0.036361881,2.5555267,-0.95305705,-0.23776637,0.1738694,2.713439,-0.51698613,-0.17533769,0.2136493,2.8684103,15.879017,7.0507812,3.6734693,13.93837,6.146472,3.1853917,4.0796094,1,0,1,1,5.0770001,-4.7599001,9.2804031,0,1,17,1,3,3,1,2.585,-2.585,0.96524698,-0.96524698,0.066145539,0.31914383,68.73513,34.123089,0,0,0,0,0,110.82393,98.362183,0,0,0,0,0,1,0.67037302,0,0,0.32962695,0,312.04434,209.18611,0,0,102.85822,0,0.44444445,0.80000001,2.585,-2.585,0.10444874,0.31334624,0.70617884,0.47938809,0.10259928,0.29382116,0.52061188,0.19122188,220.3591,149.59033,32.015522,91.685226,162.45399,59.669704,5,0,3,0.10444874,0.31334624,0.047619049,5.00529,0,3.1243138,0,21.625153,6.37115,68.895844,3.5006065,141.14548,18.868406,71.368187,9.1205997,0,3.1243138,6.2870431,9.8717566,0,160.01389,18.439579,137.16257,3.24,0.48250595,5.523562,3.0589597,8.5100098,312.04434,426.86282,0,0,0,0,299.23203,0,0,315.86798,896,33,110,0.64607781,0.5824917,0.0,0,0,0 181,Clc1cc\2c(Sc3c(cccc3)/C/2=C/CCN2CCN(CC2)CCO)cc1,Zuclopenthixol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,63.471825,0,0,2,3,3,0,12,0,52,1,4,27,24,80.218964,1.5426724,0,0,22,1,0,25,0,2,1,0,1,1.3009851,-2.7925234,-0.61727273,0.6587981,2.6860919,-2.9085727,-0.49891996,0.76225913,2.5961137,-2.5080166,-0.44284886,0.84686321,2.961422,33.990173,5,0.16666667,12,55,1,30,4,5,0.16666667,42,0,18.639618,16.975935,13.275657,14.77781,13.241515,10.767593,6.7623076,8.6910715,0,0,0.7465418,14,0,-0.85782117,-0.38501295,0.062098924,2.7559953,-0.96531373,-0.27628392,0.14255236,2.8291223,-0.52058423,-0.18533541,0.25525182,3.0327201,20.280001,9.6668653,4.9507437,18.347755,8.7106943,4.4477553,5.9193215,3,1,1,0,3.908,-4.6040902,11.483587,0,1,23,1,4,7,0,4.0749998,-4.0749998,1.6222018,-1.6222018,0.12911506,0.24272391,151.7583,57.605152,0,0,10.324173,0,0,64.34655,98.362183,0,0,0,0,7.7675405,0.95363051,0.43693501,0.019908404,0.046369519,0.56306499,0.026461117,372.07217,170.47627,7.7675405,18.091713,219.68762,10.324173,0.5,1,4.0749998,-4.0749998,0.098159507,0.19877301,0.63037974,0.40331224,0.101965,0.36962026,0.59668773,0.26765525,245.95142,157.35788,39.783062,144.21248,232.80602,104.42941,7,0,4,0.098159507,0.19877301,0.33333334,4.0535898,25.385227,6.2486277,0,134.7493,6.37115,3.1014678,3.5006065,141.14548,18.868406,71.368187,11.26178,0,31.633854,6.2870431,9.8717566,0,160.01389,131.56372,71.368187,26.709999,0.41024774,5.9068904,3.6134136,9.197422,390.16391,537.10858,0,0,0,0,354.98911,0,13.566921,400.974,2000,43,142,0.44750848,0.70882916,0.2,0,0,0 182,Clc1cc\2c(Sc3c(cccc3)/C/2=C\CCC2CCC(CC2)CCO)cc1,Clopenthixol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,66.125412,0,0,2,3,1,0,12,0,54,1,2,27,26,72.342865,1.3396827,0,0,24,1,0,27,0,0,1,0,1,1.3009851,-2.850354,-0.60345107,0.6384052,2.7880018,-2.7277131,-0.50090772,0.73844153,2.9175365,-2.595948,-0.45405531,0.83530498,3.0434253,32.216591,5,0.16666667,12,57,1,30,5,5,0.16666667,44,0,18.639618,17.236208,14.430357,15.93251,13.241515,11.319716,9.2117977,11.140561,0,0,0.72523844,14,0,-0.80427915,-0.38771698,0.05925538,2.8595848,-0.87380934,-0.24733816,0.14545806,3.0030985,-0.53436404,-0.19620356,0.20606266,3.1160874,20.280001,9.6668653,4.9507437,18.347755,8.7106943,4.4477553,5.9193215,1,1,1,1,7.3800001,-8.6791897,11.728194,0,1,23,1,4,7,1,2.4549999,-2.4549999,1.3928951,-1.3928951,0.15033105,0.28358015,96.086418,42.653858,0,0,10.324173,0,0,116.55443,98.362183,0,0,0,0,7.7675405,0.95133346,0.5990181,0.020894606,0.048666526,0.40098187,0.02777192,353.65689,222.68414,7.7675405,18.091713,149.06445,10.324173,0.5,1,2.4549999,-2.4549999,0.16293278,0.27698573,0.82499319,0.42329112,0.10701603,0.17500679,0.57670891,0.06799075,306.69006,157.35788,39.783062,65.058525,214.39072,25.275465,7,0,4,0.16293278,0.27698573,0.037037037,7.0225902,25.385227,0,0,24.111834,15.192742,3.1014678,3.5006065,141.14548,132.07884,71.368187,11.44198,0,25.385227,15.108635,9.8717566,0,273.2243,20.926258,71.368187,20.23,0.41024774,5.9068904,3.6134136,9.197422,371.7486,550.16113,0,0,0,0,332.46011,0,13.566921,398.99799,2000,43,142,0.50022501,0.5278182,0.5,0,1,0 183,Clc1ccc(Cl)cc1,DCB (Dichlorobenzene),,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,17.587172,1,1,0,0,0,0,6,0,12,0,0,8,8,17.509775,1.4591479,0,0,6,2,0,4,0,0,0,0,0,2.2646422,-2.1171947,-0.65998107,0.67163789,2.0990884,-1.906215,-0.37434745,0.90708369,2.3306806,-1.78545,-0.36098582,0.93334645,2.4416854,5.2128282,0,0,6,12,0,8,1,0,0,6,0,5.9831276,5.577188,3.309401,3.9831276,3.7876937,2.9552605,1.8213673,2.6329932,0,0,0.9143073,5,0,-0.72125953,-0.39571688,0.041497033,1.8197891,-0.52462763,-0.15035243,0.40025681,2.0600414,-0.3900961,-0.11690723,0.38086894,2.1558142,6.125,2.52,1.8,6.4624743,2.6814394,1.9294685,2.1660917,0,0,1,0,3.0899999,-2.8534601,3.665642,0,1,6,1,1,0,0,0.954,-0.954,0.335125,-0.335125,0.18873577,0.24928126,9.0394926,17.061544,0,0,0,0,0,49.019615,59.163895,0,0,0,0,0,1,0.8056289,0,0,0.19437112,0,134.28455,108.18351,0,0,26.101036,0,0.40000001,0.66666669,0.954,-0.954,0.1855346,0.1855346,1,0.8056289,0,0,0.19437112,0,134.28455,108.18351,0,0,26.101036,0,3,0,1,0.1855346,0.1855346,1,2.9934001,0,0,0,0,0,0,7.0012131,70.572739,0,78.297287,3.6461999,0,0,0,7.0012131,0,70.572739,0,78.297287,0,0.8112781,4,1.9905418,5.649457,134.28455,160.78181,0,0,0,0,131.43736,0,0,147.004,62,7,36,0.2221258,0.0012477043,0.0,0,0,1 184,Clc1ccc(Cl)cc1-c1nc(nc(n1)N)N,Irsogladine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,30.367552,1,1,0,0,3,0,12,0,23,2,5,16,8,42.251476,1.8370206,0,0,9,2,0,7,0,5,0,0,0,2.0047796,-2.1776175,-0.68249375,0.66302621,2.191308,-2.3784051,-0.62671685,0.82456386,2.3844445,-1.8510318,-0.379049,0.97046274,2.5202348,11.132449,1,0.05882353,12,24,0,17,2,1,0.05882353,12,0,11.706742,9.4961786,4.7320509,5.585422,7.5585508,5.0409184,1.9880339,2.7996597,0,0,0.92163402,7,0,-0.76641524,-0.51862401,0.084291376,2.1556046,-1.3405108,-0.33910915,0.28598407,2.3106182,-0.41105852,-0.20367588,0.35542047,2.475637,12.456747,5.1041665,3.0297265,9.944047,4.0082951,2.350039,2.4911671,5,4,1,0,1.077,-5.24968,6.151701,1,1,12,1,2,1,0,4.4640002,-4.4640002,1.4046321,-1.4046321,0.14482859,0.19252414,6.7282863,17.315905,34.476051,11.190562,31.363148,0,0,36.764713,59.163895,0,17.047728,0,13.302238,0,0.8035413,0.55543071,0.058509309,0.19645873,0.44456929,0.13794942,182.68713,126.27857,13.302238,44.665386,101.07395,31.363148,0.42857143,0.75,4.4640002,-4.4640002,0.16129032,0.2016129,0.527695,0.55543071,0.13349298,0.47230497,0.44456929,0.33881199,119.97279,126.27857,30.349968,107.37973,101.07395,77.029762,4,0,2,0.16129032,0.2016129,1,2.0098,65.794373,50.35659,0,0,0,0,7.0012131,58.443047,0,82.095474,6.41078,0,50.35659,0,7.0012131,9.3116808,118.72393,0,78.297287,90.709999,0.56510133,5.0874629,2.7143171,7.719727,227.35252,277.87167,17.047728,0,0,35.484978,117.83741,42.553711,52.532707,256.09601,419,23,82,0.30825454,0.022860641,0.0,0,0,1 185,Clc1ccc(N2C3=C\C(=N/C(C)C)\C(Nc4ccc(Cl)cc4)=CC3=Nc3c2cccc3)cc1,Clofazimine,,,1,Fourches,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,A ,1,Rodgers,,,,4/4,Zhu Fourches LiuZ_SIDER Rodgers,Positive,1,70.949448,0,0,2,3,2,0,18,0,55,1,3,33,27,81.485329,1.4815514,0,0,27,2,0,22,0,4,0,0,0,1.3452085,-2.4963756,-0.64235836,0.70349526,2.4688697,-2.4676533,-0.53807992,0.83679056,2.5270648,-2.2479615,-0.49986199,0.86506826,2.7677705,30.170553,4,0.10810811,18,59,4,37,4,4,0.10810811,37,0,22.949018,19.769682,15.660254,18.250347,15.974367,11.513219,8.2794857,11.370176,0,0,0.75855511,15,0,-0.79880548,-0.38119131,0.066526756,2.737107,-0.91775024,-0.26386139,0.17322125,2.8737032,-0.51604646,-0.21605732,0.28880984,3.0693214,24.68371,10.947668,5.7131519,18.641027,8.1901722,4.2448993,4.626461,4,1,1,1,7.0180001,-9.1721296,13.422692,0,1,29,0,5,4,3,4.6490002,-4.651,1.8031051,-1.8031051,0.074117228,0.15502316,57.876423,97.478546,8.6190128,0,0,0,0,184.5542,83.673698,0,0,5.6825762,5.8194671,0,0.97407722,0.6304428,0.025922788,0.025922788,0.3695572,0,432.20187,279.72995,11.502043,11.502043,163.97398,0,0.46666667,0.875,4.6490002,-4.651,0.090557106,0.14964524,0.91736352,0.54593748,0.025922788,0.082636453,0.45406255,0.056713663,407.03781,242.23459,11.502043,36.666119,201.46933,25.164076,8,1,5,0.090557106,0.14964524,1,7.9604998,3.1243138,23.524246,3.9819686,0,0,39.084553,7.0012131,247.00458,0,155.9763,14.09397,0,33.57106,3.1243138,16.496677,29.037741,247.00458,5.513495,144.94931,39.990002,0.35823497,6.2094536,3.5537322,9.8303518,443.70392,624.09039,11.365152,0,0,5.6825762,395.23605,13.399102,17.047728,473.40698,3032,56,180,0.33426288,0.81700212,0.8,2,3,1 186,Clc1ccc(NC(=O)Nc2ccc(Oc3cc(ncc3)C(=O)NC)cc2)cc1C(F)(F)F,Sorafenib,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,2/3,Zhu Fourches LiuZ_SIDER,Positive,1,58.285686,0,0,2,3,3,0,18,0,48,3,6,32,23,94.329758,1.9652033,0,0,21,1,3,16,0,4,3,0,0,1.359048,-2.3237946,-0.61890256,0.64703876,2.3723681,-2.5390069,-0.55339378,0.7621879,2.4954252,-2.0203896,-0.45774564,0.84557658,2.6299169,28.652311,5,0.14705883,18,50,2,34,3,9,0.2647059,30,0,23.302753,17.213247,11.773502,13.76722,15.151217,9.4409552,5.25876,7.4460731,0,0,0.86929482,18,0,-0.83795106,-0.47368872,0.090887003,2.431443,-1.1606871,-0.32681298,0.26019999,2.5749002,-0.48513883,-0.21728648,0.2004541,2.7274199,26.602076,12.109375,8.0332413,19.232409,8.6561193,5.696631,5.2024379,7,3,1,1,3.73176,-5.8665099,11.368189,0,1,18,0,3,5,2,6.4390001,-6.4400001,2.8685424,-2.8685424,0.14600649,0.12333287,66.179863,66.299187,6.6995511,25.857038,0,12.949531,26.486044,110.29414,29.581947,0,35.725906,19.249496,13.566921,2.9144292,0.81922632,0.50825101,0.085931934,0.18077366,0.49174896,0.094841726,340.63763,211.33284,35.730846,75.16642,204.47122,39.435577,0.5,1,6.4390001,-6.4400001,0.18077341,0.11335403,0.60514128,0.5135625,0.16583051,0.39485872,0.48643747,0.22902821,251.62019,213.54138,68.952995,164.18385,202.26268,95.230858,9,0,3,0.18077341,0.11335403,1,5.8611999,29.010639,62.895771,0,0,29.804539,32.897186,11.260122,176.00302,0,123.89155,11.33556,47.724434,72.665756,25.770267,19.929785,41.534996,176.00302,10.088739,72.04583,92.349998,0.35236704,6.0874629,4.0101762,9.6581907,415.80405,534.72192,32.816418,0,0,17.047728,314.57275,32.893829,49.864147,464.83099,3619,48,164,0.080753773,0.41244996,0.9,3,4,1 187,Clc1ccc(NC(=O)c2ccc(S(=O)(=O)C)cc2Cl)cc1-c1ncccc1,Vismodegib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,54.641102,0,0,3,4,4,0,18,0,41,1,5,27,20,76.891151,1.875394,0,0,19,2,0,14,0,2,3,0,1,1.5232581,-2.4166961,-0.62486434,0.65961385,2.429666,-2.4355919,-0.46417767,0.81854737,2.4375119,-2.0438585,-0.42459083,0.86952144,2.7901139,25.558899,4,0.13793103,18,43,1,29,3,5,0.1724138,24,0,19.604084,16.437992,10.773502,12.68987,12.753038,10.421683,5.2647429,7.5075679,0,0,0.86497873,14,0,-0.88731474,-0.45674476,0.067613043,2.4622164,-0.99304849,-0.32718614,0.19559692,2.5880425,-0.44516382,-0.18593046,0.28444615,2.7757103,21.702734,9.212018,5.5384617,18.336395,7.7299485,4.6237998,5.2496071,5,1,1,0,4,-6.1011801,10.831861,0,1,18,1,3,4,1,4.75,-4.75,2.3595366,-2.3595366,0.10923281,0.20034818,37.908909,72.856346,12.796158,29.342752,0,17.134132,0,73.529427,71.4188,6.5127993,0,0,19.249496,32.153416,0.8162064,0.54401374,0.13784555,0.1837936,0.45598629,0.045948055,304.3652,202.86394,51.402912,68.537041,170.0383,17.134132,0.5,1,4.75,-4.75,0.2534737,0.1368421,0.76888365,0.60349745,0.13784555,0.23111635,0.39650255,0.093270816,286.71841,225.04555,51.402912,86.183807,147.85669,34.780895,7,0,3,0.2534737,0.1368421,1,4.7112002,0,88.226753,6.8792672,0,27.047791,33.241909,7.0012131,181.94534,0,81.054039,10.7198,72.033905,16.78553,1.5507339,10.186788,26.70982,176.00302,5.2587838,116.86773,76.129997,0.40063059,5.8579812,3.6063046,9.1991529,372.90222,487.0686,51.266022,0,0,5.6825762,284.16464,19.46233,56.948597,421.30399,1994,43,142,0.097889617,0.46061158,0.9,2,1,0 188,Clc1ccc(NC(NC(NC(C)C)=N)=N)cc1,Proguanil,0,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/3,Zhu Fourches LiuR,Positive,1,37.708687,0,0,1,2,2,0,6,0,33,5,7,17,10,52.801617,1.600049,0,0,11,1,0,16,0,5,0,0,0,2.1865797,-2.5773113,-0.59176159,0.66753584,2.500227,-2.7346926,-0.55088574,0.81636763,2.4951789,-2.3026252,-0.47149912,0.85761321,2.7725112,19.891312,2,0.11764706,6,33,2,17,4,6,0.35294119,25,0,12.836499,10.520645,6.8867512,7.7151785,7.9692345,5.5816894,2.9760678,3.7876937,0,0,0.76540834,11,0,-0.84581637,-0.37868375,0.08968582,2.2821906,-1.1916729,-0.29857937,0.19918106,2.3250377,-0.51918542,-0.22125329,0.23757108,2.5804348,15.058824,7.4380164,6.4793386,11.427454,5.5384407,4.7520108,3.7229576,5,5,1,0,3.1659999,-3.44695,6.8378663,0,1,8,1,1,6,0,4.3460002,-4.3460002,1.8436425,-1.8436425,0.10918319,0.19187108,39.957573,21.326929,0,58.776638,15.681574,0,0,86.514969,29.581947,0,0,0,24.5305,0.27378201,0.85365355,0.5093233,0.089661404,0.14634645,0.49067667,0.056685049,236.15807,140.9012,24.804281,40.485855,135.74272,15.681574,0.45454547,0.83333331,4.3460002,-4.3460002,0.12655315,0.19558215,0.6298185,0.37378681,0.089661404,0.37018147,0.62621319,0.28052008,174.23546,103.40585,24.804281,102.40845,173.23807,77.604172,6,0,1,0.12655315,0.19558215,1,2.2090399,36.0215,21.808937,3.9819686,0,0,0,3.5006065,133.91667,0,108.55742,7.1935501,0,0,99.365433,7.4825754,20.767498,70.572739,3.7981856,105.80067,83.790001,0.52255934,5.0874629,3.2421758,7.8373165,276.64392,331.5054,0,0,0,17.047728,169.55167,31.363148,52.532707,253.737,608,19,78,0.19449294,0.070462935,0.0,0,0,1 189,Clc1ccc(NC(NC(NCCCCCCNC(NC(Nc2ccc(Cl)cc2)=N)=N)=N)=N)cc1,Chlorhexidine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,0/2,Zhu LiuZ_SIDER Chen,Negative,0,74.083794,0,0,4,6,4,0,12,0,64,10,14,34,20,103.46651,1.6166642,0,0,22,2,0,30,0,10,0,0,0,1.3808621,-2.6792924,-0.71976483,0.75615686,2.6161563,-2.7358191,-0.64146447,0.84227055,2.7200129,-2.4217422,-0.59410441,0.88085669,2.8727577,37.59621,9,0.25714287,12,65,4,35,9,17,0.48571429,49,0,24.760939,20.12923,12.861443,14.518297,16.312571,11.483735,6.1427345,7.7659864,0,0,0.77868825,25,0,-0.84764111,-0.41234067,0.14259371,2.5614791,-1.1921533,-0.30472356,0.26362529,2.5963764,-0.52978414,-0.25369772,0.29684526,2.8286457,30.225306,17.454546,14.370303,23.073675,13.208479,10.807739,8.963769,10,10,0,2,6.204,-6.8016,13.492808,0,1,16,0,2,17,4,8.6920004,-8.6920004,3.6856132,-3.6856132,0.054616343,0.096570015,100.00787,34.123089,0,117.55328,31.363148,0,0,115.44186,76.566521,0,0,0,49.061001,0.54756403,0.84566951,0.4605172,0.094552957,0.15433051,0.53948283,0.05977755,443.69263,241.61694,49.608562,80.97171,283.04739,31.363148,0.47999999,0.92307693,8.6920004,-8.6920004,0.063276574,0.097791076,0.57132661,0.39417905,0.094552957,0.42867339,0.60582095,0.33412042,299.7547,206.81169,49.608562,224.90964,317.85263,175.30107,13,0,2,0.063276574,0.097791076,1,4.1752801,72.042999,43.617874,0,36.879158,0,0,7.0012131,267.83334,75.473625,83.810783,14.1801,0,0,198.73087,7.0012131,41.534996,216.61909,44.475529,78.297287,167.58,0.32963872,6.129283,4.4131603,9.8076077,524.66431,649.11475,0,0,0,34.095455,311.90344,62.726295,105.06541,505.45798,5239,41,158,0.17428236,0.13167945,0.8,3,4,0 190,Clc1ccc(OC(C(OCC)=O)(C)C)cc1,Clofibrate,,,1,Fourches,0,1,LiuR_2015,,,,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,6/6,Fourches LiuR LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,35.707893,0,0,1,2,2,0,6,0,31,0,2,16,12,47.20229,1.5226545,0,0,12,1,0,15,0,0,3,0,0,2.404058,-2.5244689,-0.5300836,0.52134329,2.5879805,-2.6175368,-0.23483787,0.64172256,2.535018,-2.30597,-0.23576002,0.77998626,2.7985971,21.608105,4,0.25,6,31,1,16,4,5,0.3125,24,0,12.181798,10.375146,8.0165081,8.7675848,7.4535255,5.4505925,3.7784741,4.6287751,0,0,0.77317625,10,0,-0.76694036,-0.37800694,0.0082718898,2.3721468,-0.93322021,-0.26386139,0.11557441,2.4356623,-0.51889539,-0.13124925,0.19305076,2.6124511,14.0625,6.0743804,4.4236112,12.412782,5.3141527,3.8441346,4.1227136,3,0,1,0,3.1847401,-3.55935,6.4324989,0,1,6,1,1,4,0,2.1389999,-2.1400001,1.2231697,-1.2231697,0.24064171,0.26880941,42.908222,49.002129,0,0,0,14.708499,0,105.26265,29.581947,0,0,0,13.566921,5.0075121,0.87200737,0.58998722,0.071429722,0.12799263,0.41001275,0.056562912,226.75494,153.41902,18.574432,33.282932,106.61885,14.708499,0.5,1,2.1389999,-2.1400001,0.30808789,0.26635513,0.81451076,0.3736994,0.071429722,0.18548922,0.62630063,0.11405951,211.80365,97.175995,18.574432,48.234226,162.86188,29.659792,5,0,1,0.30808789,0.26635513,1,3.0604999,10.999887,7.7454643,34.862103,20.926258,0,0,3.5006065,70.572739,0,144.37012,6.2792001,34.862103,10.999887,0,8.7440348,0,70.572739,28.671722,139.12669,35.529999,0.54356444,5,3.006676,7.6837072,260.03787,313.90256,16.070677,0,0,0,216.07802,17.212255,16.070677,242.702,468,21,76,0.077744417,0.018395232,0.0,0,0,1 191,Clc1ccc(OCC(=O)N2CCN(CC2)Cc2cc3OCOc3cc2)cc1,Fipexide,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,3/3,LiuZ_Pfizer Ekins Chen,Positive,1,56.790653,0,0,3,4,5,0,12,0,48,0,5,27,19,79.40097,1.654187,0,0,20,1,0,21,0,2,4,0,0,1.1244472,-2.7506983,-0.62567914,0.60462785,2.6650565,-2.8668511,-0.50060302,0.70063519,2.5957253,-2.4671166,-0.37908635,0.82797694,2.9382434,34.043346,6,0.2,12,51,1,30,2,6,0.2,38,0,18.639618,15.652514,11.991199,13.363597,13.169836,9.3207226,5.2665076,6.9158163,0,0,0.78332657,17,0,-0.85097373,-0.39158756,0.026847895,2.6721027,-0.97727871,-0.35080528,0.12610121,2.6992366,-0.51380855,-0.1980544,0.17668727,2.9262486,20.280001,9.6668653,5.5384617,16.855206,7.9739676,4.5429993,4.9778838,6,0,1,0,2.796,-4.0058599,10.342813,0,1,22,1,4,7,0,4.4970002,-4.5,2.2334495,-2.2334495,0.11187521,0.15128742,96.073685,72.439308,31.868332,21.201273,12.949531,0,0,75.737961,41.836849,0,0,0,13.566921,7.5112681,0.90881813,0.37153947,0.056481857,0.091181874,0.62846053,0.034700017,339.15741,138.653,21.07819,34.027721,234.53214,12.949531,0.47058824,0.8888889,4.4970002,-4.5,0.1265288,0.18000001,0.63518935,0.37153947,0.056481857,0.36481065,0.62846053,0.30832878,237.04323,138.653,21.07819,136.14191,234.53214,115.06372,9,0,4,0.1265288,0.18000001,1,3.0583,32.999664,11.507411,23.862217,117.66869,3.185575,0,3.5006065,123.50229,0,73.318504,10.1574,23.862217,39.248291,0,22.416466,0,141.94186,122.92747,39.148643,51.240002,0.41024774,5.9068904,3.8577404,9.1558933,373.18515,496.40979,21.07819,0,0,0,295.90125,41.257984,21.07819,388.85098,2275,38,142,0.045203283,0.46877185,0.6,0,0,1 192,Clc1ccc(OC[C@@H](O)CO)cc1,Chlorphenesin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,27.760723,1,0,0,1,3,0,6,0,24,2,5,13,10,38.701141,1.6125475,0,0,9,1,0,11,0,0,3,0,0,2.0999136,-2.509572,-0.64773947,0.65448695,2.5344913,-2.6789918,-0.56827646,0.66831446,2.4107947,-2.2941909,-0.44692755,0.87580365,2.7349849,14.361277,4,0.30769232,6,24,0,13,5,4,0.30769232,18,0,9.681798,7.737534,5.3009648,5.9746914,6.2195454,4.2720366,2.6378639,3.4494898,1,0,0.82433337,9,0,-0.79176861,-0.40000737,0.095007069,2.1872048,-0.94888526,-0.37547565,0.12530464,2.2670851,-0.52276909,-0.21739548,0.22584638,2.4386039,11.076923,5.671875,4.1522493,10.225179,5.1982517,3.7824485,4.0886965,3,2,1,0,1.187,-1.76447,5.1167135,0,1,6,1,1,4,0,2.4990001,-2.5,1.3477257,-1.3477257,0.15579972,0.29114774,4.5197463,76.74958,4.9049287,0,20.648346,0,0,49.019615,29.581947,0,0,0,0,18.038837,0.80985641,0.47497776,0.088659056,0.19014357,0.52502227,0.10148452,164.77582,96.640396,18.038837,38.687183,106.8226,20.648346,0.44444445,0.80000001,2.4990001,-2.5,0.16006403,0.27200001,0.63878101,0.47497776,0.088659056,0.36121899,0.52502227,0.27255994,129.96831,96.640396,18.038837,73.494698,106.8226,55.45586,5,0,1,0.16006403,0.27200001,1,1.072,61.77034,0,6.4686494,41.852516,0,0,3.5006065,70.572739,0,44.392071,5.0039601,0,61.77034,0,15.212684,0,70.572739,41.852516,39.148643,49.689999,0.6193822,4.7004399,2.9157629,7.0443945,203.463,245.81924,2.503756,0,0,0,158.36966,0,29.637598,202.63699,284,14,58,0.22095007,0.046707898,0.0,0,0,0 193,Clc1ccc(S(=O)(=O)NC(=O)NCCC)cc1,Chlorpropamide,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,0,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,35.954308,1,1,0,0,3,0,6,0,30,2,5,17,10,59.126835,1.9708945,0,0,10,1,0,13,0,2,3,0,1,2.3927131,-2.5883937,-0.62238663,0.61019361,2.4882951,-2.7114298,-0.40195996,0.74582583,2.5307074,-2.2870853,-0.33865556,0.85456717,2.7962592,23.385691,4,0.23529412,6,30,1,17,5,6,0.35294119,23,0,12.888906,10.806998,6.2236147,6.9746914,7.9535255,6.8778429,3.0284741,3.8401,0,0,0.87869889,11,0,-0.92171079,-0.38397256,0.043565031,2.3143594,-1.1807469,-0.36651734,0.18168214,2.3175445,-0.52237314,-0.19652687,0.21044794,2.5845995,15.058824,6.8052931,5.0176001,13.810245,6.2053037,4.5543776,5.0409861,5,2,1,0,1.946,-2.9145501,6.8000336,0,1,6,1,1,3,0,4.1799998,-4.1799998,1.4787964,-1.4787964,0.21410517,0.33406588,58.887257,25.680557,17.440542,8.6190128,10.105608,0,4.1846013,69.718658,57.030937,0,2.5295215,0,0,13.703812,0.89550591,0.5337165,0.051152617,0.10449409,0.46628347,0.053341482,239.90648,142.98293,13.703812,27.994022,124.91758,14.29021,0.45454547,0.83333331,4.1799998,-4.1799998,0.34617224,0.18995215,0.60348576,0.48912197,0.18010364,0.39651421,0.51087803,0.21641058,161.67415,131.03603,48.249855,106.22636,136.86449,57.976501,6,0,1,0.34617224,0.18995215,1,1.7379,34.415749,53.001644,6.6407428,18.439579,0,1.5507339,3.5006065,70.572739,18.868406,96.336876,6.54632,72.033905,0,35.96648,3.5006065,0,89.441139,23.269535,79.115402,75.269997,0.52255934,5.0874629,3.1297526,7.8538046,267.90051,314.94748,45.583443,0,0,13.757783,167.03673,27.54615,59.341228,276.74399,566,22,80,0.25141177,0.013951867,0.0,0,0,1 194,Clc1ccc(SC(P(O)(O)=O)P(O)(O)=O)cc1,Tiludronic acid,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,35.473137,0,0,3,5,6,0,6,0,26,6,12,17,9,56.520847,2.1738787,0,0,7,1,0,9,0,0,6,2,1,2.6258738,-2.4263394,-0.63979805,0.67662805,2.7041254,-2.4551852,-1.1923558,0.72155833,2.8128669,-2.161145,-0.46516937,0.91870224,2.9629302,29.414864,4,0.23529412,6,26,0,17,6,4,0.23529412,20,0,13.267585,11.534022,3.8867514,4.5604777,7.6041903,8.7524319,1.8213673,2.6329932,0,0,1.0701654,8,0,-0.73107284,-0.44294927,0.081840448,2.3288972,-1.3054259,-0.48224229,0.083962336,2.4755704,-0.40638521,-0.21789533,0.34116217,2.6224623,15.058824,5.3254437,4.6390533,18.83604,6.7555184,5.9503303,7.4851303,6,4,1,0,0.041000001,-1.2380199,6.9480214,0,1,6,1,1,4,0,5.5929999,-5.5929999,2.0372651,-2.0372651,0.16676559,0.16484761,8.7043476,17.061544,41.296692,4.2653861,0,3.6720366,27.333998,68.780235,29.581947,0,0,31.458273,0,39.719025,0.62415117,0.62359697,0.26180303,0.37584883,0.37640303,0.11404582,169.69016,169.53947,71.177299,102.18333,102.334,31.006033,0.5,1,5.5929999,-5.5929999,0.22206329,0.13785088,0.3995713,0.62359697,0.33448616,0.6004287,0.37640303,0.26594254,108.63284,169.53947,90.937912,163.24065,102.334,72.302727,4,1,1,0.22206329,0.13785088,1,-0.069300003,130.0954,0,0,0,0,1.5507339,3.5006065,70.572739,0,100.96712,6.38132,44.867531,85.227875,1.5507339,3.5006065,0,70.572739,0,100.96712,115.06,0.52255934,5.0874629,2.8745663,7.8885145,271.87347,297.72031,0,0,0,0,128.50652,27.333998,94.374817,318.60999,514,23,86,0.22276567,0.0054514268,0.0,0,0,0 195,Clc1ccc(cc1)-c1c(nc(nc1N)N)CC,Pyrimethamine,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,36.368309,1,1,0,0,2,0,12,0,30,2,4,17,11,48.081451,1.602715,0,0,12,1,0,13,0,4,0,0,0,2.0247755,-2.4039237,-0.66643822,0.62714374,2.3885374,-2.4047558,-0.56053358,0.78904641,2.492974,-2.1541901,-0.42413312,0.85897279,2.6615889,15.951691,2,0.11111111,12,31,0,18,3,2,0.11111111,19,0,12.413849,10.199529,7.0165076,7.9996357,8.1133919,5.6707516,3.6320274,4.7483482,0,0,0.77760589,9,0,-0.78599322,-0.42242125,0.046621375,2.3749082,-1.3403713,-0.28090447,0.1962709,2.5110989,-0.51315361,-0.21289654,0.28392535,2.6790967,13.432098,5.7600002,3.0625,10.009226,4.2060986,2.2003291,2.4764583,4,4,1,0,2.24,-4.3183298,6.8381147,1,1,12,1,2,2,0,3.8169999,-3.8169999,1.3438309,-1.3438309,0.14918114,0.21294571,28.055216,23.761095,45.666615,0,15.681574,0,0,35.419662,72.839432,0,0,11.365152,13.302238,0,0.83604044,0.54015177,0.10023687,0.16395955,0.45984823,0.06372267,205.74202,132.92648,24.667391,40.348965,113.1645,15.681574,0.44444445,0.80000001,3.8169999,-3.8169999,0.18862982,0.23578727,0.65047246,0.41963729,0.10023687,0.34952757,0.58036274,0.24929067,160.07541,103.26895,24.667391,86.015579,142.82204,61.34819,5,0,2,0.18862982,0.23578727,1,2.5237701,65.794373,33.57106,0,0,2.7567475,18.868406,3.5006065,76.943886,0,76.701675,7.0680799,0,33.57106,0,6.2573543,10.598163,155.23552,0,72.474655,77.82,0.54234898,5.1699252,2.8529727,7.8915906,246.09099,319.84967,11.365152,0,0,35.484978,153.66925,26.872137,46.850132,248.717,498,26,86,0.11837168,0.0194107,0.0,0,0,1 196,Clc1ccc(cc1)-c1cc2c([nH]cc2C(=O)c2c(F)c(NS(=O)(=O)CCC)ccc2F)nc1,Vemurafenib,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,64.382271,0,0,3,5,5,0,21,0,51,3,8,33,24,98.683342,1.9349675,0,0,23,1,2,18,0,3,3,0,1,1.4191475,-2.5394218,-0.63489103,0.70230037,2.6132252,-2.6239653,-0.52627516,0.81275111,2.5823781,-2.285692,-0.45919597,0.89440215,2.9062986,32.577724,7,0.19444445,22,54,1,36,6,7,0.19444445,31,0,23.750347,18.896893,13.110366,15.129027,15.697509,11.991772,7.0938582,9.4562559,0,0,0.8577736,17,0,-0.84085405,-0.40525013,0.072586171,2.6138716,-0.94667596,-0.34453383,0.22232024,2.7128229,-0.51912552,-0.19483569,0.26970616,2.9199429,26.074074,10.947668,5.8775511,20.954189,8.7344446,4.6646333,5.5461578,6,2,1,1,5.7049999,-8.3166599,12.505892,0,1,22,0,4,6,2,5.1880002,-5.1890001,2.3911738,-2.3911738,0.083934329,0.14433801,91.470596,49.216026,37.763027,19.296389,8.458519,0,0,51.228157,85.094337,0,2.5295215,61.516369,13.566921,0.13689101,0.80089617,0.50936007,0.17897774,0.1991038,0.49063993,0.020126071,336.59805,214.07219,75.220184,83.678703,206.20456,8.458519,0.47058824,0.8888889,5.1880002,-5.1890001,0.25693908,0.14588553,0.74696767,0.50427139,0.16784525,0.25303233,0.49572861,0.085187092,313.93314,211.93355,70.541458,106.34361,208.34322,35.802155,9,1,4,0.25693908,0.14588553,1,5.5441999,0,87.049828,41.668308,17.233564,30.233366,0,3.5006065,168.59042,18.868406,105.15163,12.40307,72.033905,46.705757,35.027565,9.8717566,29.821169,176.79941,22.921175,79.115402,91.919998,0.3512581,6.1699252,3.737035,9.7987051,420.27676,571.16473,45.583443,0,0,8.0752068,307.96289,29.75469,65.023804,489.92999,3262,56,178,0.42655432,0.59559494,1.0,4,4,1 197,Clc1ccc(cc1)-c1oc2c(n1)cc(cc2)C(C(O)=O)C,Benoxaprofen,,,,,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/6,Zhu Fourches LiuR LiuZ_OBrien Ekins Chen,Positive,1,41.847515,0,0,2,2,3,0,15,0,33,2,5,21,14,54.690567,1.65729,0,0,16,1,0,12,0,1,3,0,0,1.5465237,-2.4163749,-0.63912839,0.62570614,2.4720266,-2.3794544,-0.52037042,0.82058841,2.5389328,-2.1788027,-0.46204686,0.862948,2.7172682,17.732485,3,0.13043478,16,35,1,23,3,3,0.13043478,18,0,14.982763,11.963619,9.1188021,10.568549,10.041714,6.8142409,4.9641018,6.6766701,1,1,0.80798322,12,0,-0.80018985,-0.43468437,0.064189874,2.4295425,-0.87404418,-0.30336073,0.19566172,2.5674436,-0.50056106,-0.22115374,0.23710363,2.7201796,15.879017,6.6299357,3.5045972,12.210001,5.025866,2.6276784,2.9221823,4,1,1,0,4.1090002,-5.66748,8.1282091,0,1,16,1,3,3,0,3.4349999,-3.4360001,1.6865104,-1.6865104,0.15819426,0.25809506,23.789829,29.857702,6.6995511,8.458519,23.273705,14.708499,0,94.485641,41.836849,0,0,5.6825762,13.566921,10.271297,0.75240171,0.60830659,0.1082811,0.24759831,0.39169341,0.13931721,205.1281,165.84329,29.520794,67.502998,106.7878,37.982204,0.5,1,3.4349999,-3.4360001,0.19184862,0.18917346,0.72782803,0.53954083,0.1082811,0.272172,0.46045917,0.1638909,198.42854,147.09561,29.520794,74.202545,125.53548,44.681755,6,0,3,0.19184862,0.18917346,0.42857143,4.3362999,0,24.530994,23.862217,25.385227,3.185575,9.5073462,7.9114027,138.6882,0,72.474655,8.05058,33.369564,16.78553,25.385227,11.096977,15.185916,123.50229,7.7454643,72.474655,63.330002,0.48250595,5.523562,3.3155611,8.4616489,272.6311,373.43472,5.6825762,0,0,0,187.49478,38.620304,32.816418,301.729,975,32,112,0.22970323,0.18769598,0.1,0,0,1 198,Clc1ccc(cc1)-c1scc(n1)CC(O)=O,Fenclozic acid,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,2/2,LiuR Chen,Positive,1,32.478344,0,0,1,1,3,0,11,0,24,2,5,16,12,45.985352,1.9160564,0,0,11,1,0,8,0,1,2,0,1,1.7668707,-2.2067759,-0.59582192,0.6025725,2.3335183,-2.3067062,-0.50960827,0.81639242,2.4015737,-1.9755671,-0.37398511,0.86291748,2.597929,13.723656,3,0.17647059,11,25,1,17,2,3,0.17647059,13,0,11.543606,9.7551718,6.0938582,7.1293921,7.6478672,5.8285198,3.0671492,4.1910715,0,0,0.87876815,10,0,-0.76472074,-0.42646271,0.092582591,2.1871746,-0.88931948,-0.31550285,0.20977524,2.3539925,-0.4606545,-0.22374539,0.33920521,2.5150812,12.456747,5.5576558,3.495199,10.861265,4.7984653,2.9955592,3.2573376,3,1,1,0,2.8310001,-3.8582499,6.6198115,0,1,11,1,2,3,0,2.7520001,-2.7520001,1.2321347,-1.2321347,0.21541247,0.2686269,28.425682,30.028244,0,19.760618,10.324173,14.708499,0,26.718348,68.322723,0,0,0,19.249496,7.7675405,0.76898146,0.54174531,0.119913,0.23101856,0.45825467,0.11110555,173.25562,122.05811,27.017036,52.049709,103.24722,25.032671,0.5,1,2.7520001,-2.7520001,0.23946221,0.23619185,0.69185531,0.61964887,0.119913,0.30814469,0.38035116,0.18823168,155.87869,139.61018,27.017036,69.426636,85.695137,42.409599,5,0,2,0.23946221,0.23619185,1,3.09057,0,24.530994,23.862217,25.385227,2.7567475,18.868406,3.5006065,90.503899,0,70.426331,6.3899798,23.862217,16.78553,25.385227,6.2573543,4.115149,105.25716,7.7454643,70.426331,50.189999,0.56510133,5.0874629,3.0648696,7.6619072,225.30531,288.70984,5.6825762,0,0,0,168.27304,14.708499,32.816418,253.709,476,19,80,0.072693735,0.037155524,0.0,0,0,1 199,Clc1ccc(cc1)C(=O)NCCN1CCOCC1,Moclobemide,1,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,40.199482,1,0,0,1,3,0,6,0,35,1,4,18,13,57.93232,1.6552092,0,0,13,1,0,17,0,2,2,0,0,1.5794771,-2.7248356,-0.57803112,0.58281142,2.6435158,-2.8564782,-0.43685958,0.73211902,2.5211434,-2.4545288,-0.34165743,0.79626113,2.9024737,24.518518,4,0.21052632,6,36,1,19,4,5,0.2631579,29,0,12.794683,10.949645,8.052042,8.8031187,8.7540197,6.4720249,3.5713673,4.4663267,0,0,0.77233213,12,0,-0.84576482,-0.38066199,0.060549736,2.4775217,-1.1614633,-0.28434244,0.16455409,2.4364829,-0.5153141,-0.17787616,0.18895228,2.723479,14.409972,7.5555553,4.8979592,12.517428,6.5053916,4.1896276,4.523932,4,1,1,0,1.24,-2.45467,7.2386432,0,1,12,1,2,6,0,3.447,-3.447,1.556932,-1.556932,0.16191237,0.24229865,93.620674,64.025673,0,8.6190128,0,12.949531,0,49.019615,29.581947,0,0,0,13.566921,2.6406472,0.89359653,0.34598839,0.059146523,0.10640344,0.65401161,0.04725692,244.86693,94.809128,16.207567,29.157099,179.21489,12.949531,0.5,1,3.447,-3.447,0.15781839,0.23498695,0.56044734,0.34598839,0.059146523,0.43955269,0.65401161,0.38040617,153.57602,94.809128,16.207567,120.448,179.21489,104.24043,6,0,2,0.15781839,0.23498695,1,1.402,18.01075,8.3830976,10.999887,115.61083,27.047791,0,3.5006065,70.572739,0,39.148643,7.1044202,34.862103,3.1243138,18.01075,6.6861815,0,70.572739,120.86961,39.148643,41.57,0.52150291,5.2479277,3.3398557,7.9901648,274.02402,347.96426,16.070677,0,0,5.6825762,224.85919,12.949531,21.753254,268.74399,724,22,86,0.11209805,0.063636936,0.0,0,0,1 200,Clc1ccc(cc1)C(=O)NCCc1ccc(OC(C(O)=O)(C)C)cc1,Bezafibrate,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,2/5,Zhu Fourches LiuZ_SIDER LiuZ_OBrien Ekins,Positive,1,53.263859,0,0,3,4,4,0,12,0,45,3,7,25,18,71.984207,1.599649,0,0,19,1,0,20,0,1,4,0,0,1.5950783,-2.5158398,-0.61904812,0.6441133,2.5753145,-2.6424475,-0.53813887,0.80591482,2.528908,-2.2919676,-0.42943749,0.85431087,2.7854795,26.77614,7,0.26923078,12,46,2,26,4,8,0.30769232,32,0,18.449383,14.838867,11.533015,13.03517,11.775694,8.2068911,5.9962878,7.7962432,0,0,0.77208704,16,0,-0.83669657,-0.40124851,0.082192078,2.5049984,-1.1610498,-0.29734123,0.16450265,2.5709016,-0.51305354,-0.22116514,0.19305076,2.7702029,21.301775,9.7962961,6.9101725,16.747608,7.6194797,5.331418,5.1043224,5,2,1,0,4.0029998,-4.79531,9.8018951,0,1,12,1,2,7,0,4.4029999,-4.4039998,2.0871372,-2.0871372,0.13980199,0.16849481,62.574471,42.581608,0,8.6190128,10.324173,27.65803,0,121.93463,54.091755,0,0,0,27.133842,10.408187,0.7932688,0.58459729,0.10276318,0.20673123,0.41540271,0.10396805,289.80148,213.56842,37.54203,75.524231,151.75729,37.982204,0.5,1,4.4029999,-4.4039998,0.14967068,0.1657584,0.73356497,0.45814389,0.10276318,0.26643503,0.54185611,0.16367187,267.99014,167.37175,37.54203,97.335571,197.95396,59.793541,8,0,2,0.14967068,0.1657584,1,3.5544701,29.010639,13.004248,23.862217,43.824806,30.233366,18.868406,3.5006065,141.14548,0,111.04411,9.6274004,47.724434,10.999887,43.395977,15.115185,0,160.01389,31.443827,105.80067,75.629997,0.41335541,5.7004399,3.7946057,8.932725,365.32571,468.63239,16.070677,0,0,5.6825762,268.37015,27.65803,48.887096,361.82498,1882,35,124,0.16173683,0.13636152,0.0,0,0,1 201,Clc1ccc(cc1)C(=O)c1c2c(n(CC(O)=O)c1C)cc(OC)cc2,Clometacin,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,2/2,LiuR Chen,Positive,1,50.596687,0,0,3,4,4,0,15,0,41,2,6,25,18,66.949013,1.6329026,0,0,19,1,0,16,0,1,4,0,0,1.7643075,-2.3312781,-0.58240265,0.52464926,2.3994911,-2.3195114,-0.50843108,0.70943964,2.4827228,-2.0543182,-0.34226885,0.8057943,2.7005479,23.723312,5,0.18518518,16,43,2,27,2,5,0.18518518,25,0,18.137465,14.501624,11.248559,12.853006,11.917923,7.9875703,5.4129543,7.4182515,0,0,0.79430062,12,0,-0.84967631,-0.43392083,0.054774497,2.6134498,-0.88694584,-0.33437008,0.14816029,2.7279117,-0.48446968,-0.21028565,0.20946263,2.9184771,19.753086,8.3471403,4.1352797,14.996656,6.2590914,3.0720692,3.7546179,5,1,1,0,4.5250001,-4.7354999,9.6378918,0,1,16,1,3,5,0,3.9489999,-3.95,1.9407821,-1.9407821,0.14402378,0.17922954,53.430191,68.551239,13.192325,8.458519,10.324173,14.708499,0,104.53201,29.581947,0,0,0,27.133842,10.271297,0.81645876,0.50419497,0.10995559,0.18354127,0.495805,0.073585674,277.74622,171.51909,37.40514,62.437809,168.66495,25.032671,0.5,1,3.9489999,-3.95,0.16687769,0.16455697,0.65963757,0.4949646,0.12964949,0.34036243,0.5050354,0.21071292,224.39818,168.37906,44.104691,115.78587,171.80499,71.681175,6,1,3,0.16687769,0.16455697,1,4.1937199,10.999887,15.332168,23.862217,25.385227,32.990112,35.383869,3.5006065,128.21939,0,96.157661,9.5952301,47.724434,12.898981,25.385227,17.871933,4.7171016,141.94186,13.433075,107.85853,68.529999,0.42433795,5.7548876,3.2664471,9.0199146,340.18405,450.45035,16.070677,0,0,0,258.61078,23.167019,43.204517,357.793,1424,42,132,0.17793933,0.21203706,0.2,0,0,1 202,Clc1ccc(cc1)C(=O)c1ccc(OC(C(OC(C)C)=O)(C)C)cc1,Fenofibrate,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,54.590652,0,0,2,3,3,0,12,0,46,0,3,25,19,67.406624,1.4653614,0,0,20,1,0,21,0,0,4,0,0,1.773384,-2.5537808,-0.64157093,0.60713971,2.6010065,-2.6315522,-0.53807992,0.79600388,2.5551758,-2.3302884,-0.46928793,0.85431087,2.8153791,29.125347,6,0.23076923,12,47,2,26,4,7,0.26923078,33,0,18.61252,15.463039,12.696153,14.198306,11.686378,8.3707047,6.5474348,8.376029,0,0,0.75344902,15,0,-0.77253032,-0.37997836,0.017632075,2.5382807,-0.93328714,-0.26386139,0.16445385,2.6072037,-0.52471417,-0.21605732,0.19305076,2.795193,21.301775,9.2739229,6.2823148,17.130964,7.386054,4.9671082,5.0612092,4,0,1,0,5.1617398,-5.9593701,9.9162531,0,1,12,1,2,6,1,3.309,-3.3099999,1.7435009,-1.7435009,0.16896594,0.1885861,60.121456,51.751923,0,8.458519,0,14.708499,0,173.02994,29.581947,0,0,0,27.133842,5.0075121,0.87330812,0.63482231,0.086916998,0.12669188,0.36517772,0.039774884,322.94379,234.75325,32.141354,46.849854,135.04041,14.708499,0.46666667,0.875,3.309,-3.3099999,0.19915383,0.17220543,0.83717054,0.43203157,0.086916998,0.16282947,0.56796843,0.075912468,309.58035,159.76253,32.141354,60.213303,210.03111,28.071947,8,1,2,0.19915383,0.17220543,1,4.6799998,10.999887,13.433075,41.330753,0,30.233366,0,3.5006065,141.14548,0,177.69614,9.7261496,58.724319,10.999887,0,21.583834,0,141.14548,13.433075,172.4527,52.599998,0.41335541,5.7004399,3.6483445,8.95539,369.79364,478.9136,29.637598,0,0,0,299.53757,25.670774,29.637598,360.83701,1716,37,126,0.64886689,0.10260466,0.9,0,0,1 203,Clc1ccc(cc1)C(=O)c1n(C)c(cc1C)CC(O)=O,Zomepirac,0,Zhu LD,,,1,1,LiuR_2015,,,,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/5,Zhu LiuR LiuZ_Pfizer Ekins Rodgers,Negative,0,41.421101,0,0,1,2,3,0,11,0,34,2,5,20,14,56.312523,1.6562506,0,0,15,1,0,14,0,1,3,0,0,1.9737755,-2.3313458,-0.54460633,0.51814979,2.4173462,-2.3535705,-0.48987916,0.59136873,2.4572854,-2.0542476,-0.30637717,0.77660578,2.7009208,19.620897,4,0.19047619,11,35,2,21,2,4,0.19047619,22,0,14.861443,11.938675,9.0938578,10.284093,9.3967543,6.4490533,4.3558245,5.8433366,0,0,0.7932474,11,0,-0.86294627,-0.38322341,0.017699018,2.4789069,-0.88951224,-0.26386139,0.10363759,2.5490336,-0.48574591,-0.21605732,0.22290725,2.7644217,16.371881,6.8400002,3.8144045,12.601996,5.1867328,2.8608487,3.2681596,4,1,1,0,3.358,-3.0263901,7.8339019,0,1,11,1,2,4,0,3.467,-3.467,1.5884196,-1.5884196,0.16707249,0.21634635,70.789612,36.727795,0,0,18.782692,14.708499,0,82.230736,29.581947,0,0,0,27.133842,7.7675405,0.76229692,0.50991488,0.12130217,0.23770311,0.49008512,0.11640095,219.33009,146.71407,34.901382,68.39257,141.00861,33.491192,0.45454547,0.83333331,3.467,-3.467,0.19007787,0.18748197,0.60471767,0.49132553,0.16787167,0.3952823,0.5086745,0.22741063,173.99098,141.36549,48.300484,113.73167,146.35718,65.43119,6,1,2,0.19007787,0.18748197,1,3.20419,0,15.332168,23.862217,25.385227,35.746861,18.868406,3.5006065,88.215919,0,105.37185,7.6655302,47.724434,1.8990928,25.385227,15.385252,0,107.08433,13.433075,105.37185,59.299999,0.48464775,5.3923173,3.1624115,8.3463764,287.72266,367.77176,13.566921,0,0,0,210.07675,23.167019,40.700764,291.73398,820,30,102,0.10845746,0.037843969,0.0,0,0,0 204,Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C,Indometacin,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,NA ,,Rodgers,0,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Rodgers(NA) Chen,Positive,1,50.596687,0,0,3,4,4,0,15,0,41,2,6,25,18,66.949013,1.6329026,0,0,19,1,0,16,0,1,4,0,0,1.7641709,-2.2999675,-0.58252817,0.52326465,2.4086096,-2.3327489,-0.5117023,0.73138279,2.4775817,-2.0439348,-0.34700221,0.80520219,2.7026448,23.723312,5,0.18518518,16,43,2,27,2,5,0.18518518,25,0,18.137465,14.501624,11.248559,12.853006,11.917923,7.9985023,5.5165076,7.4931664,0,0,0.79430062,12,0,-0.80848604,-0.43479782,0.057437699,2.6132295,-0.89829993,-0.33647203,0.14762172,2.7169464,-0.48363942,-0.20941971,0.20714541,2.9171443,19.753086,8.3471403,4.1352797,14.996656,6.2590914,3.0720692,3.7546179,5,1,1,0,4.3730001,-4.8529301,9.6372404,0,1,16,1,3,5,0,4.0430002,-4.0450001,1.8747717,-1.8747717,0.14082786,0.18556502,61.960964,66.513245,0,0,10.324173,27.65803,0,106.74055,29.581947,0,0,0,27.133842,10.271297,0.77839249,0.51068717,0.10995559,0.22160752,0.48931283,0.11165193,264.79669,173.72763,37.40514,75.387344,166.45641,37.982204,0.5,1,4.0430002,-4.0450001,0.16299777,0.16069221,0.65963757,0.4949646,0.12964949,0.34036243,0.5050354,0.21071292,224.39818,168.37906,44.104691,115.78587,171.80499,71.681175,6,0,3,0.16299777,0.16069221,1,3.92729,10.999887,14.90334,23.862217,25.385227,32.990112,54.252274,3.5006065,128.21939,0,77.718086,9.5747299,47.724434,12.898981,25.385227,17.871933,4.7171016,142.3707,13.004248,107.85853,68.529999,0.42433795,5.7548876,3.2664471,9.0199146,340.18405,450.45035,16.070677,0,0,0,254.11977,27.65803,43.204517,357.793,1424,42,132,0.071790785,0.11669572,0.2,0,0,1 205,Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC(O)=O)=O)c1C,Acemetacin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,57.054276,0,0,3,4,5,0,15,0,47,2,7,29,19,78.258583,1.6650763,0,0,21,1,0,18,0,1,6,0,0,1.7197542,-2.3233049,-0.57382756,0.52189982,2.4347382,-2.439708,-0.50863355,0.67847049,2.4799004,-2.0818269,-0.34525898,0.79590964,2.7121422,28.783726,7,0.22580644,16,49,3,31,2,8,0.25806451,30,0,21.129028,16.525227,12.455666,14.137464,13.811769,9.0489798,5.8700614,7.9014149,0,0,0.81351829,14,0,-0.80849344,-0.4350262,0.060566839,2.6556857,-0.92139447,-0.33672991,0.12744589,2.7471545,-0.48364553,-0.2094329,0.2093354,2.9536779,23.658689,10.543388,5.6266351,18.068514,7.9692998,4.2205806,4.9652896,7,1,1,0,4.1420002,-5.2610998,10.832726,0,1,16,1,3,7,0,5.0430002,-5.0450001,2.4404006,-2.4404006,0.11726378,0.1425553,61.960964,75.044014,14.951293,0,10.324173,42.366531,0,106.74055,29.581947,0,0,0,40.700764,12.775052,0.73084605,0.48117778,0.1355722,0.26915398,0.51882219,0.13358177,288.27878,189.79831,53.475815,106.16652,204.64697,52.690701,0.5,1,5.0430002,-5.0450001,0.13067618,0.12884043,0.59052283,0.46761805,0.15255694,0.40947714,0.53238195,0.25692022,232.92896,184.44974,60.175365,161.51633,209.99554,101.34097,7,0,3,0.13067618,0.12884043,1,3.47049,10.999887,22.648804,58.724319,46.311485,32.990112,54.252274,3.5006065,128.21939,0,77.718086,10.67063,82.58654,12.898981,25.385227,17.871933,4.7171016,142.3707,41.675972,107.85853,94.830002,0.3796615,5.9541965,3.5113735,9.444067,394.44528,511.14893,29.637598,0,0,0,276.17825,44.870285,56.771439,415.82898,2238,47,150,0.015311741,0.22083077,0.3,0,0,0 206,Clc1ccc(cc1)C(CC(O)=O)CN,Baclofen,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,A ,1,Rodgers,,,,2/5,Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,30.485516,1,0,0,1,3,0,6,0,26,3,6,14,10,43.972603,1.6912539,0,0,10,1,0,12,0,1,2,0,0,2.3826396,-2.5687227,-0.6105957,0.6479767,2.568614,-2.6849241,-0.51507884,0.79459286,2.5965281,-2.313715,-0.43417627,0.83785635,2.8184576,13.836484,4,0.2857143,6,26,1,14,5,4,0.2857143,19,0,10.552042,8.3676701,5.8009648,6.5520415,6.630229,4.6830182,3.2800922,4.1910715,1,1,0.80049461,8,0,-0.837726,-0.40868968,0.079792142,2.3631639,-1.363379,-0.29863217,0.18349767,2.4446084,-0.50931287,-0.22584298,0.2234975,2.6273737,12.071428,5.7777777,3.96,10.452465,4.9431224,3.3568754,3.690558,3,3,1,0,1.2920001,-1.59788,5.6624436,0,1,6,1,1,4,0,3.131,-3.131,1.2518537,-1.2518537,0.20786019,0.26460966,47.740314,17.061544,17.238026,0,10.324173,14.708499,0,26.718348,54.091755,0,0,0,13.566921,14.418659,0.75439531,0.50399113,0.12964195,0.24560469,0.49600884,0.11596274,162.84999,108.79568,27.98558,53.018253,107.07256,25.032671,0.5,1,3.131,-3.131,0.21047589,0.3161929,0.61342806,0.50399113,0.12964195,0.38657194,0.49600884,0.25692999,132.41963,108.79568,27.98558,83.448601,107.07256,55.463024,4,0,1,0.21047589,0.3161929,1,1.857,32.897186,7.7454643,23.862217,43.824806,3.185575,0,7.9114027,70.572739,18.868406,39.148643,5.5500202,23.862217,0,25.385227,11.096977,32.897186,89.441139,26.185041,39.148643,63.32,0.59167278,4.8073549,2.7873819,7.305202,215.86824,266.91498,0,0,0,0,137.86075,14.708499,44.876331,213.664,318,17,64,0.024488458,0.0055355895,0.0,0,0,0 207,Clc1ccc(cc1)C(CCN(C)C)c1ncccc1,Chlorpheniramine Dexchlorphenamine(Zhu),,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,45.209068,0,0,1,2,2,0,12,0,38,0,2,19,17,52.710621,1.3871217,0,0,16,1,0,19,0,2,0,0,0,1.925043,-2.6470823,-0.54296434,0.5816254,2.5767765,-2.6777661,-0.40437663,0.76666826,2.6396203,-2.3726418,-0.34885326,0.81161904,2.8436012,24.490932,5,0.25,12,39,0,20,6,5,0.25,27,0,13.664926,12.138686,10.110366,11.380469,9.1647034,6.8550482,4.5956411,6.1161566,1,1,0.7032088,9,0,-0.86391193,-0.3627179,0.04909781,2.5746696,-0.95313859,-0.26040313,0.15641683,2.6764572,-0.5196982,-0.1721696,0.18213136,2.8455493,15.39,7.6952662,4.7950053,12.683067,6.2688174,3.8710163,4.1846228,2,0,1,0,3.451,-2.7911,8.1834831,0,1,12,1,2,5,0,2.8,-2.8010001,1.0856446,-1.0856446,0.076400571,0.28399071,74.88446,34.123089,0,0,0,0,0,119.59917,66.346657,0,0,0,5.6825762,0,0.98109818,0.63741016,0.018901851,0.018901851,0.36258987,0,294.95337,191.6284,5.6825762,5.6825762,109.00755,0,0.44444445,0.80000001,2.8,-2.8010001,0.1025,0.28918242,0.78261989,0.40998885,0.018901851,0.21738012,0.59001112,0.19847827,235.28368,123.25739,5.6825762,65.35228,177.37857,59.669704,5,0,2,0.1025,0.28918242,1,3.8185999,0,19.909843,0,18.439579,5.9423227,65.794373,7.9114027,140.71664,18.868406,39.148643,8.0703001,0,19.909843,0,13.853725,0,159.58505,18.439579,104.94302,16.129999,0.5023343,5.321928,3.0133755,8.2190228,300.63596,390.77298,5.6825762,0,0,0,280.08423,0,5.6825762,274.79498,718,25,92,0.15966155,0.056561999,0.0,0,0,1 208,Clc1ccc(cc1)C(N1CCN(CC1)CCOCC(O)=O)c1ccccc1,Cetirizine,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,I ,0,Rodgers,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,60.415825,0,0,3,4,5,0,12,0,52,2,7,27,21,81.332909,1.5640944,0,0,21,1,0,25,0,2,3,0,0,1.4955168,-2.7865868,-0.55380625,0.58136469,2.6885023,-2.8923323,-0.50217956,0.80591482,2.6314454,-2.5025194,-0.38946378,0.85431087,2.9646428,34.584175,8,0.27586207,12,54,1,29,5,8,0.27586207,41,0,19.062267,16.015282,12.72325,14.200459,13.13103,9.5743198,6.1629543,8.0244045,1,1,0.74510306,15,0,-0.85088855,-0.38468879,0.079418793,2.8154447,-0.96421331,-0.26386139,0.16445385,2.8584445,-0.51605988,-0.21605732,0.19305076,3.0788844,21.702734,11.253463,6.7795382,18.411913,9.4834785,5.6849322,6.4669995,5,1,1,0,3.404,-3.9437301,10.827313,0,1,18,1,3,10,0,5.2140002,-5.2150002,2.1777782,-2.1777782,0.13111916,0.16922425,113.13523,77.81266,14.951293,0,10.324173,14.708499,0,28.926888,115.36627,0,0,0,13.566921,10.271297,0.877536,0.42131513,0.05973544,0.12246402,0.57868487,0.062728584,350.19235,168.13138,23.838217,48.870888,230.93185,25.032671,0.46666667,0.875,5.2140002,-5.2150002,0.12639049,0.1553212,0.62942952,0.42131513,0.05973544,0.37057051,0.57868487,0.31083506,251.18217,168.13138,23.838217,147.88106,230.93185,124.04284,8,0,3,0.12639049,0.1553212,1,3.2437,0,13.994092,34.862103,159.43564,6.37115,0,3.5006065,158.78867,3.9819686,39.148643,10.63158,34.862103,6.2486277,25.385227,13.853725,0,158.78867,141.79587,39.148643,53.009998,0.40063059,5.8579812,3.6699224,9.1952391,399.06323,521.93451,2.503756,0,0,0,333.10925,14.708499,29.637598,388.89499,2068,38,134,0.016674725,0.32799026,0.4,0,0,1 209,Clc1ccc(cc1)C(N1CCN(CC1)CCOCCO)c1ccccc1,Hydroxyzine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,NA ,,Rodgers,-1,0,Chen,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA) Chen,Negative,0,60.947411,0,0,3,4,4,0,12,0,53,1,5,26,22,78.959152,1.4897954,0,0,21,1,0,27,0,2,2,0,0,1.5200155,-2.7872989,-0.61477453,0.65884328,2.6887286,-2.8927591,-0.49763528,0.76290953,2.6316428,-2.503299,-0.46306258,0.85431087,2.964921,35.812588,8,0.2857143,12,55,0,28,7,8,0.2857143,43,0,18.192024,15.814139,12.930357,14.330216,12.775188,9.6092634,6.309401,8.1161566,1,1,0.7199384,15,0,-0.85095686,-0.38179877,0.072496027,2.8210945,-0.96416014,-0.26386139,0.155642,2.8640642,-0.51974344,-0.20389295,0.19305076,3.0838208,20.727041,11.111111,6.2608695,18.132496,9.6656895,5.4245229,6.7408876,4,1,1,0,3.2049999,-3.7453499,10.739425,0,1,18,1,3,10,0,4.6739998,-4.6750002,1.9860978,-1.9860978,0.10548013,0.19774711,113.13523,116.24602,0,0,10.324173,0,0,28.926888,115.36627,0,0,0,0,10.271297,0.94776303,0.39202705,0.026051436,0.052236982,0.60797292,0.026185548,373.67441,154.56445,10.271297,20.595469,239.70541,10.324173,0.46666667,0.875,4.6739998,-4.6750002,0.11916988,0.17326203,0.65871871,0.39202705,0.026051436,0.34128129,0.60797292,0.31522986,259.71295,154.56445,10.271297,134.55693,239.70541,124.28564,8,0,3,0.11916988,0.17326203,1,3.1514001,25.385227,6.2486277,10.999887,154.97667,6.37115,0,3.5006065,158.78867,3.9819686,39.148643,10.57658,10.999887,31.633854,0,13.853725,0,158.78867,154.97667,39.148643,35.939999,0.41210872,5.8073549,3.6059597,9.091013,394.26987,520.75568,2.503756,0,0,0,355.16772,0,16.070677,374.91199,1831,37,128,0.070959151,0.6006701,0.4,4,4,0 210,Clc1ccc(cc1)C(N1CCN(CC1)Cc1cc(ccc1)C)c1ccccc1,Meclizine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,0/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Negative,0,66.383408,0,0,2,3,2,0,18,0,55,0,2,28,26,71.496414,1.2999349,0,0,25,1,0,27,0,2,0,0,0,1.3229209,-2.7783566,-0.58839673,0.64338541,2.67698,-2.8596408,-0.48221329,0.80591482,2.6472127,-2.4908946,-0.44837388,0.85431087,2.9576058,33.896587,5,0.16129032,18,58,0,31,2,5,0.16129032,40,0,19.346724,17.146759,15.118438,17.192024,13.686673,10.390606,7.9843216,10.734748,1,1,0.68868512,14,0,-0.85039008,-0.37707597,0.06948863,2.8479004,-0.94844806,-0.26386139,0.16445385,2.9227519,-0.51490462,-0.2000484,0.19305076,3.120548,21.240376,10.346939,5.7956104,17.14266,8.2804928,4.610301,5.0696306,2,0,1,1,6.1040001,-6.04707,11.857366,0,1,24,1,4,7,1,4.322,-4.323,1.5698488,-1.5698488,0.040268674,0.18838866,125.93139,62.861366,0,0,0,0,0,49.883102,166.59444,0,0,0,0,0,1,0.53415596,0,0,0.46584406,0,405.27029,216.47754,0,0,188.79276,0,0.5,1,4.322,-4.323,0.12887552,0.18736988,0.82947779,0.48789626,0,0.17052221,0.51210374,0.17052221,336.16269,197.72986,0,69.107582,207.54044,69.107582,7,0,4,0.12887552,0.18736988,1,5.91752,0,6.2486277,0,73.758316,12.7423,0,3.5006065,229.36139,3.9819686,90.914238,11.8082,0,6.2486277,0,20.224874,0,247.80098,73.758316,72.474655,6.48,0.39893496,5.9541965,3.6010747,9.3147326,405.27029,567.68756,0,0,0,0,386.05182,0,0,390.95798,2177,42,146,0.10843296,0.46118286,0.9,0,0,0 211,Clc1ccc(cc1)C(OCCN(C)C)c1ncccc1,Carbinoxamine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,0/5,Zhu LiuR LiuZ_SIDER Chen,Negative,0,46.011066,0,0,1,2,3,0,12,0,39,0,3,20,17,59.420063,1.5235914,0,0,16,1,0,19,0,2,1,0,0,1.8845631,-2.6079807,-0.53844422,0.56663305,2.52211,-2.6995726,-0.38009039,0.7285549,2.5289843,-2.3348899,-0.2946521,0.77021998,2.7802815,26.406933,6,0.2857143,12,40,0,21,7,6,0.2857143,28,0,14.372033,12.546935,10.110366,11.380469,9.6647034,6.9711776,4.1873927,5.7079082,1,1,0.72438741,10,0,-0.85888338,-0.35973841,0.033526137,2.5002489,-0.95889288,-0.25743392,0.14851131,2.5891395,-0.51775146,-0.16498433,0.17144144,2.7666459,16.371881,8.4444447,5.3789062,13.632356,6.9591594,4.3993998,4.7434864,3,0,1,0,3.1029999,-2.7959399,8.4128084,0,1,12,1,2,6,0,3.3599999,-3.3610001,1.3845154,-1.3845154,0.090561762,0.26330772,68.581078,68.570091,4.9049287,0,0,0,0,97.705536,66.346657,0,0,0,5.6825762,2.503756,0.97395331,0.54801613,0.026046682,0.026046682,0.45198387,0,306.10828,172.23853,8.1863317,8.1863317,142.05609,0,0.5,1,3.3599999,-3.3610001,0.16875,0.2409997,0.72092342,0.40013775,0.026046682,0.27907655,0.59986222,0.25302985,226.58237,125.76115,8.1863317,87.712257,188.53348,79.525925,5,0,2,0.16875,0.2409997,1,3.4981,0,19.909843,10.999887,39.365837,5.9423227,65.794373,3.5006065,140.71664,6.4686494,39.148643,8.2149,10.999887,19.909843,0,15.911578,0,140.71664,39.365837,104.94302,25.360001,0.48464775,5.3923173,3.1379709,8.3612194,314.29462,401.43436,8.1863317,0,0,0,292.58417,0,8.1863317,290.79401,851,26,96,0.28146514,0.10913602,0.0,0,0,0 212,Clc1ccc(cc1)C1(CCC1)C(N(C)C)CC(C)C,Sibutramine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,2/3,Fourches LiuR LiuZ_SIDER,Positive,1,50.536617,0,0,1,2,1,0,6,0,45,0,1,19,18,55.435089,1.2318908,0,0,17,1,0,26,0,1,0,0,0,2.1088128,-2.8882565,-0.42196965,0.43891165,2.8368025,-2.8653493,-0.25219807,0.54129553,2.9059484,-2.6245706,-0.20217025,0.61403406,3.1000469,30.823381,5,0.25,6,46,0,20,7,5,0.25,40,0,14.043606,13.373635,11.792529,12.466255,8.9540319,7.7579188,6.0383463,6.8886476,1,1,0.67022526,9,0,-0.86000216,-0.3576664,-0.048475984,2.8871276,-0.95604146,-0.2345264,0.04764973,2.9652066,-0.58233452,-0.10906976,0.10349238,3.1335404,15.39,6.1854935,3.1911356,14.587584,5.844707,3.0080004,4.4873762,1,0,1,0,5.1849999,-4.4282298,8.3470612,0,1,10,1,2,5,1,1.6950001,-1.6950001,0.99252254,-0.99252254,0.06369146,0.30686095,101.5042,17.061544,0,0,0,0,0,99.299667,100.28842,0,0,0,0,0,1,0.62733203,0,0,0.37266797,0,318.15384,199.58809,0,0,118.56574,0,0.44444445,0.80000001,1.6950001,-1.6950001,0.15929204,0.4778761,0.84402722,0.25399694,0,0.15597278,0.74600303,0.15597278,268.53049,80.810104,0,49.623337,237.34373,49.623337,5,0,2,0.15929204,0.4778761,0,4.7379999,0,3.1243138,3.9819686,0,7.5963712,65.794373,3.5006065,70.572739,75.473625,105.80067,8.3910999,0,3.1243138,4.4107962,10.66815,0,146.04636,0,171.59505,3.24,0.5023343,5.321928,2.9029338,8.2332516,318.15384,417.55365,0,0,0,0,298.30209,0,0,279.85498,666,29,98,0.32714018,0.04705102,0.3,0,0,1 213,Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1,Loperamide,1,Zhu LD,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/5,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,79.028168,0,0,2,3,3,0,18,0,67,1,4,34,29,95.08152,1.4191272,0,0,29,1,0,33,0,2,2,0,0,1.4408697,-2.7944992,-0.61364442,0.63095641,2.7477152,-2.8134027,-0.53807992,0.80591482,2.7882097,-2.5321505,-0.43600595,0.85431087,3.0026972,41.41383,8,0.21621622,18,70,1,37,4,8,0.21621622,51,0,24.183588,20.709328,17.825544,20.028887,16.348825,12.26479,9.2033949,11.981347,0,0,0.70662749,15,0,-0.85966718,-0.38970566,0.061293479,3.0355568,-0.96808797,-0.26386139,0.16445385,3.0864906,-0.52084905,-0.21605732,0.19305076,3.2925966,27.046019,12.029903,6.123457,21.709909,9.5884666,4.8565288,6.1224923,4,1,1,1,6.3520002,-5.9552002,13.989108,0,1,24,0,4,9,2,5.428,-5.4289999,2.2854064,-2.2854064,0.10411415,0.16796553,167.35104,59.715405,0,0,23.273705,0,0,57.239368,176.64079,0,0,0,13.566921,7.7675405,0.91176391,0.50482088,0.0422001,0.088236064,0.49517909,0.046035968,460.94662,255.21461,21.334461,44.608166,250.34015,23.273705,0.46666667,0.875,5.428,-5.4289999,0.10482682,0.14919874,0.74154627,0.45318666,0.0422001,0.25845373,0.54681331,0.21625364,374.89227,229.11069,21.334461,130.66252,276.44409,109.32806,8,0,4,0.10482682,0.14919874,1,5.3994999,25.385227,11.507411,23.862217,55.318733,9.5567245,65.794373,3.5006065,247.00458,56.605217,39.148643,13.81148,23.862217,31.633854,0,13.057331,0,303.6098,60.577518,104.94302,43.779999,0.34317648,6.2094536,3.6877093,9.8941956,505.55478,675.10535,13.566921,0,0,0,438.16916,12.949531,27.133842,477.048,3458,60,180,0.50328159,0.55328065,0.5,0,0,0 214,Clc1ccc(cc1)C1S(=O)(=O)CCC(=O)N1C,Chlormezanone ,,,,,,,,,,,,,,,,,,NA ,,Rodgers,1,1,Chen,3/3,Zhu Fourches Rodgers(NA) Chen,Positive,1,35.947517,1,1,0,0,3,0,6,0,29,0,3,17,11,55.053265,1.8983884,0,0,11,1,0,12,0,1,3,0,1,2.1043599,-2.6627474,-0.60901827,0.65052229,2.7428064,-2.7376611,-0.47001994,0.71828032,2.6724465,-2.372607,-0.4127517,0.84360194,3.0282357,22.952484,1,0.055555556,6,30,1,18,2,1,0.055555556,23,0,12.629392,10.831562,6.8009648,7.5520415,7.9155207,7.2368178,2.9635956,3.8745749,1,1,0.87949234,8,0,-0.89416975,-0.39215446,0.029952994,2.5709338,-0.93906313,-0.36135694,0.093558818,2.5775311,-0.50103736,-0.1621895,0.23268355,2.8366299,13.432098,4.9382715,2.7128029,12.718886,4.6592603,2.5522223,3.4859178,4,0,1,0,1.0880001,-2.1819699,6.7191887,0,1,12,1,2,2,0,3.451,-3.451,1.8784766,-1.8784766,0.14979434,0.25383222,49.085365,19.270084,17.232086,14.94276,12.949531,5.1220222,0,49.019615,29.581947,6.5127993,0,0,13.566921,32.016521,0.74466473,0.52425987,0.18284599,0.25533527,0.47574013,0.072489284,185.64465,130.6978,45.583443,63.654999,118.60184,18.071552,0.5,1,3.451,-3.451,0.31585047,0.19124891,0.62532443,0.50699449,0.18284599,0.37467554,0.49300554,0.19182955,155.89317,126.39355,45.583443,93.406487,122.90611,47.82304,4,0,2,0.31585047,0.19124891,1,1.711,0,56.554787,30.741484,17.233564,3.185575,32.897186,3.5006065,70.572739,21.215532,39.148643,6.54778,72.033905,3.1243138,0,9.033309,0,89.441139,22.492348,78.925102,54.450001,0.54234898,5.1699252,2.7602458,7.9011011,249.29965,311.24774,45.583443,0,0,0,175.71234,19.46233,45.583443,273.73999,478,28,90,0.15669191,0.075745314,0.0,0,0,1 215,Clc1ccc(cc1)CC(OC(=O)C(N)C)(C)C,Alaproclate,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,39.766273,1,0,0,1,2,0,6,0,35,1,3,17,13,54.360538,1.5531583,0,0,13,1,0,18,0,1,2,0,0,2.3852763,-2.6247337,-0.51410782,0.45951441,2.625701,-2.7293808,-0.34532884,0.54572469,2.619863,-2.3878341,-0.23120947,0.70217168,2.8622904,22.311726,4,0.23529412,6,35,1,17,4,5,0.29411766,28,0,13.052042,11.121598,8.5938578,9.3449354,7.7993307,5.9071517,4.3944993,5.3054786,1,1,0.74704599,10,0,-0.8133744,-0.38119349,-0.0019799843,2.5115874,-1.3634111,-0.22530325,0.096768066,2.5592735,-0.52498108,-0.16648488,0.14951816,2.755429,15.058824,6.25,5.4444447,13.396364,5.5167918,4.7759795,4.3473501,3,2,1,0,2.9419999,-3.2353599,7.0109029,0,1,6,1,1,4,0,2.911,-2.911,1.3299116,-1.3299116,0.21004429,0.24026462,60.140305,24.472891,17.238026,0,0,14.708499,0,82.96138,54.091755,0,0,0,13.566921,9.1548758,0.86454725,0.5781936,0.082225651,0.13545278,0.4218064,0.053227127,238.90436,159.77493,22.721796,37.430294,116.55972,14.708499,0.5,1,2.911,-2.911,0.22638269,0.34008932,0.79078162,0.3746613,0.082225651,0.20921835,0.62533873,0.1269927,218.52037,103.5319,22.721796,57.814281,172.80275,35.092487,5,0,1,0.22638269,0.34008932,1,2.55147,32.897186,7.7454643,38.844074,0,3.185575,18.868406,3.5006065,70.572739,0,139.12669,6.8976402,34.862103,0,0,10.66815,32.897186,89.441139,7.7454643,139.12669,52.32,0.52255934,5.0874629,3.0931652,7.8580613,276.33466,342.34167,13.566921,0,0,0,210.2776,17.212255,31.30941,255.745,562,21,82,0.051247891,0.042995352,0.0,0,0,1 216,Clc1ccc(cc1)CC1=NN(C2CCCN(CC2)C)C(=O)c2c1cccc2,Azelastine ,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,61.005032,0,0,2,3,3,0,12,0,51,0,3,27,21,76.392212,1.4978864,0,0,22,1,0,24,0,3,1,0,0,1.4578929,-2.6456769,-0.58293182,0.61854106,2.7204919,-2.7050517,-0.45991904,0.77035224,2.7236266,-2.3995869,-0.42127848,0.84790421,2.9760249,31.574968,3,0.1,12,54,2,30,2,3,0.1,40,0,18.802753,16.322577,13.438793,14.940947,13.114194,9.9284735,7.1723208,9.0824833,1,1,0.73172933,13,0,-0.86082941,-0.37751207,0.066958979,2.8378668,-0.95298767,-0.28820387,0.15513127,2.8705862,-0.52623749,-0.19529872,0.20026559,3.1020625,20.280001,9.212018,4.7755103,16.249695,7.3144426,3.7662432,4.4021282,4,0,1,0,5.1599998,-5.3011599,10.949705,0,1,24,1,4,6,0,3.71,-3.711,1.6153067,-1.6153067,0.17040476,0.18897937,94.811256,48.233986,0,0,0,12.949531,0,101.5082,90.856468,0,9.4210396,0,13.566921,0,0.92859393,0.57992226,0.036534309,0.071406052,0.42007771,0.034871742,344.83096,215.35263,13.566921,26.516451,155.99477,12.949531,0.46153846,0.85714287,3.71,-3.711,0.14663073,0.21827,0.7196489,0.41152215,0.061904192,0.2803511,0.58847785,0.21844691,267.23975,152.81767,22.987961,104.10766,218.52972,81.119698,7,0,4,0.14663073,0.21827,1,4.2268701,0,14.141637,3.9819686,36.879158,33.418941,68.428604,3.5006065,141.14548,56.605217,39.148643,10.94405,23.862217,22.789114,0,17.039301,0,216.61909,44.894688,72.04583,35.91,0.41024774,5.9068904,3.3823411,9.2384777,371.34741,521.92383,22.987961,0,0,0,311.62726,19.649082,22.987961,381.90698,1795,47,144,0.064240478,0.65570349,0.6,4,0,0 217,Clc1ccc(cc1)C[C@@H](NC(=O)[C@H](NC(=O)C)Cc1cc2c(cc1)cccc2)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H](C(=O)N([C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)C)CO,Abarelix,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,218.87334,0,0,3,5,16,0,28,0,196,13,29,101,61,317.50632,1.6199301,0,0,72,1,0,95,0,14,14,0,0,1.2093201,-2.7071769,-0.55312341,0.55791235,2.7464483,-2.8806777,-0.53807992,0.59395677,2.708523,-2.4484801,-0.38665605,0.68606645,2.9995344,125.67066,40,0.3773585,29,201,12,106,10,48,0.4528302,160,0,74.0355,58.720993,44.797352,48.809731,47.99033,34.154591,22.825888,27.286465,10,0,0.75282681,36,0,-0.85246885,-0.38185328,0.076387234,3.3062077,-1.3706573,-0.39288661,0.06285239,3.230993,-0.53371447,-0.22316489,0.17847112,3.5427468,89.889641,46.615932,31.004648,68.107643,35.216713,23.375946,23.747797,28,15,0,3,2.4059999,-13.12336,38.29076,0,1,34,0,6,39,5,21.635,-21.635,10.37282,-10.37282,0.023963975,0.037837584,340.14539,164.33809,40.078617,103.42815,176.04272,0,0,196.16899,214.13615,0,0,0,168.48563,30.069338,0.73857248,0.42491663,0.13856928,0.26142752,0.57508337,0.12285823,1058.2954,608.86011,198.55496,374.59769,824.03296,176.04272,0.5,1,21.635,-21.635,0.026299978,0.041599259,0.59115928,0.31077296,0.13856928,0.40884072,0.68922704,0.27027145,847.06805,445.30444,198.55496,585.82507,987.58862,387.27008,18,0,6,0.026299978,0.041599259,1,1.1678801,278.66159,86.139557,330.14825,57.805416,17.153095,108.37081,3.5006065,339.50879,132.07884,244.34816,37.718269,286.34659,73.804611,166.50755,65.287987,70.9403,541.91528,120.91082,272.00192,424.98001,0.14581056,7.7279205,4.9121423,13.060679,1432.8931,1881.0289,168.48563,0,0,80.945587,887.95953,155.39438,282.24762,1416.089,70741,156,502,0.4127841,0.983491,0.6,3,4,0 218,Clc1ccc(cc1)C[C@@H](NC(=O)[C@H](NC(=O)C)Cc1cc2c(cc1)cccc2)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(NC(=O)[C@H]2NC(=O)NC(=O)C2)cc1)C(=O)N[C@H](Cc1ccc(NC(=O)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CO,Degarelix,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,247.81168,0,0,3,5,18,0,34,0,220,17,35,117,68,362.81168,1.6491439,0,0,82,1,0,103,0,18,16,0,0,1.0474479,-2.7072723,-0.56323451,0.5642125,2.7463839,-2.8865037,-0.53807992,0.64623934,2.7085185,-2.4484544,-0.39830485,0.7264933,2.9995084,138.61032,42,0.33870968,35,227,15,124,10,53,0.42741936,177,0,84.993317,66.645172,49.891212,54.809368,55.766319,39.06353,25.697733,31.069288,11,0,0.76333314,36,0,-0.85246891,-0.38509411,0.077809624,3.3427887,-1.3706702,-0.39562711,0.15124831,3.2794209,-0.53373319,-0.22698398,0.19305076,3.5846467,102.39022,53.083046,35.524933,75.520691,39.044186,26.080103,25.202084,34,19,0,3,1.883,-16.04344,43.783672,0,1,46,0,8,42,5,25.941,-25.941,12.255993,-12.255993,0.026369343,0.032023724,334.74173,177.2065,43.224579,146.52322,178.66808,0,34.881084,222.88734,238.64595,0,0,27.133842,182.18944,22.849361,0.7229737,0.43115413,0.14430061,0.27702633,0.56884587,0.1327257,1163.2294,693.70593,232.17264,445.7218,915.24518,213.54916,0.5,1,25.941,-25.941,0.02659882,0.034694113,0.57739455,0.32950053,0.14430061,0.42260545,0.67049944,0.27830482,928.99963,530.15027,232.17264,679.95148,1078.8009,447.77887,18,0,8,0.02659882,0.034694113,1,1.51455,307.30862,133.95544,357.99243,57.805416,20.338671,94.342026,3.5006065,410.08151,132.07884,292.34265,43.41404,357.93326,45.295071,220.53981,67.212105,112.4753,631.35645,135.82951,239.10474,512.87,0.13073182,7.9541965,4.907311,13.517202,1608.9512,2138.3704,209.18639,0,0,109.35847,946.95123,203.22499,337.79434,1632.2889,100875,180,588,0.1657842,0.98443419,0.6,3,3,0 219,Clc1ccc(cc1)C[C@@H](NC(=O)[C@H](NC(=O)C)Cc1cc2c(cc1)cccc2)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN\C(=N/CC)\NCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN\C(=N/CC)\NCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CO,Ganirelix,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,248.5536,0,0,3,5,16,0,28,0,225,16,32,112,68,358.50192,1.5933419,0,0,80,1,0,113,0,18,13,0,0,1.2482196,-2.700608,-0.55621862,0.56287462,2.7463353,-2.8862536,-0.50993049,0.59754515,2.7072878,-2.4469213,-0.38509944,0.73402339,2.9993105,148.35039,45,0.38461539,29,230,13,117,8,58,0.4957265,188,0,81.650536,66.055008,50.66975,54.75948,53.714828,38.943272,25.646061,30.051943,10,0,0.73837614,37,0,-0.85284644,-0.38880381,0.07098414,3.3498282,-1.3706474,-0.39437231,0.097804792,3.2841525,-0.5341692,-0.22209424,0.18032055,3.5857928,100.80737,55.904266,37.316093,76.745789,42.450516,28.286076,29.088379,31,17,0,3,4.8559999,-14.77878,43.109322,0,1,36,0,6,49,5,24.103001,-24.103001,11.542805,-11.542805,0.021358708,0.034002353,444.09933,172.69832,31.459604,160.64835,163.09319,0,0,246.57596,214.13615,0,0,0,166.28386,23.965782,0.78228503,0.40109524,0.11722382,0.21771498,0.59890473,0.10049116,1269.6177,650.96173,190.24963,353.34283,971.99878,163.09319,0.48648649,0.94736844,24.103001,-24.103001,0.023607019,0.033979174,0.59780395,0.26926047,0.11722382,0.40219605,0.73073953,0.28497225,970.21222,436.99911,190.24963,652.74835,1185.9614,462.49869,19,0,6,0.023607019,0.033979174,1,2.2725799,317.8074,81.554649,302.30408,150.00331,17.153095,109.04468,3.5006065,339.50879,169.81564,311.00018,42.876709,262.48438,104.25136,238.55055,61.306023,38.043118,579.6521,211.64812,305.75677,451.48999,0.13381687,7.8703647,4.9566612,13.378258,1622.9606,2126.7615,166.28386,0,0,91.615982,1039.292,173.80798,285.03369,1570.35,92686,168,544,0.058967076,0.97853702,1.0,3,4,0 220,Clc1ccc(cc1)C[C@@H](NC(=O)[C@H](NC(=O)C)Cc1cc2c(cc1)cccc2)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CO,Cetrorelix,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,216.65295,0,0,3,5,16,0,28,0,194,17,33,102,58,322.37573,1.6617306,0,0,70,1,0,92,0,17,14,0,0,1.2141796,-2.6930902,-0.57377899,0.62814754,2.7454915,-2.8873632,-0.53807992,0.65575832,2.6981905,-2.4405918,-0.4326379,0.77227318,2.9983432,121.07104,39,0.36448598,29,199,13,107,7,50,0.46728972,157,0,74.579468,57.980888,42.427109,46.516838,48.562809,33.859543,21.817635,26.223516,10,0,0.7655412,36,0,-0.8506391,-0.41464409,0.078255914,3.2904551,-1.3711241,-0.39884138,0.15291516,3.2123799,-0.53369325,-0.23014294,0.19128975,3.5278392,90.881477,48.038052,32.699169,67.257957,35.439068,24.071505,23.368229,31,20,0,3,1.239,-13.2896,38.17572,0,1,35,0,6,40,5,24.054001,-24.054001,11.254302,-11.254302,0.027867047,0.034874,306.02231,155.63678,31.459604,170.82381,163.09319,0,17.440542,154.18263,214.13615,0,0,13.566921,167.11551,36.99424,0.721623,0.40965191,0.15217125,0.278377,0.59034812,0.12620573,1032.2612,585.99542,217.67667,398.21039,844.47626,180.53372,0.5,1,24.054001,-24.054001,0.028685458,0.035337158,0.54209363,0.32466644,0.15217125,0.45790637,0.67533356,0.30573511,775.44958,464.42615,217.67667,655.02209,966.04553,437.3454,18,0,6,0.028685458,0.035337158,1,-0.50625002,347.58026,84.485512,302.30408,76.244995,17.153095,75.473625,3.5006065,371.18076,132.07884,201.55835,37.772518,286.34659,70.680298,234.20102,61.306023,103.83749,541.91528,140.82066,172.4527,495.67001,0.14462358,7.741467,4.9008226,13.096538,1430.4717,1869.3494,168.48563,0,0,115.73581,808.84314,175.56696,329.09778,1431.064,72418,154,504,0.31778356,0.97858083,0.5,3,3,0 221,Clc1ccc(cc1)C[C@](O)([C@@H](CN(C)C)C)C,Clobutinol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,43.391445,1,0,0,1,2,0,6,0,39,1,3,17,15,54.720222,1.4030826,0,0,14,1,0,22,0,1,1,0,0,2.4277415,-2.7472179,-0.26389408,0.24168259,2.7111638,-2.7991636,-0.13563648,0.34375894,2.6885731,-2.4972043,-0.0093004908,0.41643289,2.9541783,26.450554,5,0.29411766,6,39,0,17,7,5,0.29411766,33,0,13.052042,11.829286,9.8009653,10.474691,7.8093677,6.303956,4.3027477,5.1690683,2,0,0.69757259,10,0,-0.86323553,-0.34561414,-0.072155394,2.671706,-0.95452279,-0.25589737,0.014498707,2.7076404,-0.53120965,-0.07630536,0.052535914,2.9087355,15.058824,6.25,5.0176001,14.179306,5.8616238,4.6909704,4.8890448,2,1,1,0,3.2690001,-2.5803001,7.3530393,0,1,6,1,1,5,0,2.411,-2.411,1.1471523,-1.1471523,0.18321225,0.33841705,98.92495,17.061544,0,0,10.324173,0,0,91.943405,72.839432,0,0,0,0,7.7675405,0.93946445,0.57735991,0.025990475,0.060535535,0.42264012,0.03454506,280.76932,172.55037,7.7675405,18.091713,126.31066,10.324173,0.5,1,2.411,-2.411,0.16590627,0.33596018,0.73980743,0.29638404,0.025990475,0.26019254,0.70361596,0.23420207,221.09962,88.577644,7.7675405,77.761414,210.2834,69.993874,5,0,1,0.16590627,0.33596018,0,2.8311701,25.385227,3.1243138,0,18.439579,7.5963712,84.662781,3.5006065,70.572739,0,105.80067,7.3497801,0,28.509541,4.4107962,6.6861815,0,89.441139,18.439579,171.59505,23.469999,0.52255934,5.0874629,3.0688276,7.8619356,298.86105,366.68442,0,0,0,0,264.47656,0,13.566921,255.789,554,22,82,0.13676938,0.054792602,0.0,0,0,0 222,Clc1ccc(cc1)[C@@H](OCCN1CCCCC1)c1ccccc1,Cloperastine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,55.28503,0,0,2,3,2,0,12,0,47,0,2,23,21,64.588013,1.3742131,0,0,20,1,0,24,0,1,1,0,0,1.493107,-2.7822351,-0.61485279,0.65911555,2.6937511,-2.8043509,-0.49767816,0.80591482,2.7396891,-2.5117469,-0.46323833,0.85431087,2.9585531,30.552967,6,0.23999999,12,49,0,25,5,6,0.23999999,37,0,15.907567,14.212605,12.22325,13.62311,11.3265,8.8494081,6.809401,8.6161566,1,0,0.7020005,12,0,-0.85244429,-0.38279906,0.072584026,2.6834908,-0.95826542,-0.26386139,0.16445385,2.7670891,-0.52458906,-0.2039988,0.19305076,2.9395359,17.811199,9.4746094,5.5,15.296915,8.0776901,4.6631036,5.3723364,2,0,1,1,5.348,-4.6553102,9.7755527,0,1,18,1,3,8,1,3.184,-3.1849999,1.4028648,-1.4028648,0.077477753,0.26094666,68.896706,66.135925,4.9049287,0,0,0,0,72.714165,124.06759,0,0,0,0,2.503756,0.99261916,0.58747631,0.0073808548,0.0073808548,0.41252372,0,336.7193,199.28551,2.503756,2.503756,139.93756,0,0.5,1,3.184,-3.1849999,0.17807789,0.2543171,0.8174153,0.4327445,0.0073808548,0.18258473,0.5672555,0.17520387,277.2861,146.79692,2.503756,61.936951,192.42615,59.433197,6,0,3,0.17807789,0.2543171,0.39130434,5.0274,0,3.1243138,10.999887,76.244995,6.37115,0,3.5006065,158.78867,63.073864,39.148643,9.6091003,10.999887,3.1243138,0,16.340406,0,215.39388,76.244995,39.148643,12.47,0.45137304,5.643856,3.3601682,8.7570143,339.22305,469.90137,2.503756,0,0,0,319.63623,0,2.503756,329.871,1284,31,114,0.15485871,0.4108817,0.3,0,0,1 223,Clc1ccc(cc1)[C@@H]1OCc2c1cnc(C)c2O,Cicletanine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,37.525517,0,0,1,1,3,0,12,0,30,1,4,18,15,48.884197,1.6294733,0,0,14,1,0,12,0,1,2,0,0,1.6593243,-2.3387702,-0.60332251,0.64316666,2.5077999,-2.1887796,-0.49757093,0.73066634,2.6546586,-2.0629747,-0.36250973,0.86690921,2.7748992,16.774485,1,0.050000001,12,32,0,20,2,1,0.050000001,20,0,12.698306,10.607778,8.1712084,9.2840929,8.6647034,6.0876827,4.290946,5.6935067,1,0,0.79474217,10,0,-0.79450524,-0.40074956,0.038867977,2.4731779,-0.76268208,-0.27629972,0.12121929,2.6226814,-0.50004733,-0.21157032,0.28754634,2.7502904,13.005,5.1747918,2.4000001,10.594301,4.1609387,1.9112219,2.4490132,3,1,1,0,3.029,-2.81897,7.0894651,0,1,16,1,3,1,0,2.9200001,-2.921,1.2901647,-1.2901647,0.16850618,0.28105164,38.478901,64.232452,4.9049287,0,10.324173,0,0,45.466026,54.091755,0,0,0,5.6825762,10.271297,0.88743711,0.49479806,0.068338953,0.11256289,0.50520194,0.044223942,207.17406,115.51165,15.953873,26.278046,117.94045,10.324173,0.5,1,2.9200001,-2.921,0.19417809,0.21225607,0.80238229,0.43341246,0.068338953,0.19761769,0.56658751,0.12927875,187.31784,101.18105,15.953873,46.134266,132.27106,30.180395,5,0,3,0.19417809,0.21225607,0.11111111,3.73052,25.385227,16.78553,10.999887,0,12.313473,0,3.5006065,87.787094,6.4686494,98.644348,6.9038801,10.999887,42.170757,0,27.526155,0,108.71336,0,72.474655,42.349998,0.53921634,5.321928,2.9871156,8.0340834,233.4521,329.29926,8.1863317,0,0,0,199.34431,0,21.753254,261.70801,588,29,98,0.11111833,0.10913053,0.0,0,0,0 224,Clc1ccc(cc1)[C@@](OCCC1N(CCC1)C)(C)c1ccccc1,Clemastine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,0/6,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,58.378616,0,0,2,3,2,0,12,0,50,0,2,24,22,67.742714,1.3548542,0,0,21,1,0,26,0,1,1,0,0,1.6012168,-2.6596086,-0.61350811,0.65760815,2.7410312,-2.6906886,-0.4956373,0.79239452,2.7597601,-2.4003649,-0.46115631,0.84692323,3.0037918,32.739384,6,0.23076923,12,52,0,26,7,6,0.23076923,40,0,16.993353,15.298392,13.309036,14.708896,11.593172,9.1299334,7.0485473,8.8433371,2,1,0.69568425,11,0,-0.86418897,-0.38221142,0.071376324,2.7911296,-0.95917696,-0.25695014,0.1639111,2.8885069,-0.52844614,-0.20364757,0.19305076,3.0457463,18.781065,8.5895061,4.6011772,16.238113,7.3769846,3.9326828,4.9911799,2,0,1,1,5.8759999,-4.9825201,10.180373,0,1,17,1,3,7,1,3.184,-3.1849999,1.3931105,-1.3931105,0.083617583,0.26152429,71.6465,61.870541,0,0,0,0,0,110.20952,115.36627,0,0,0,0,2.503756,0.99307585,0.63075691,0.0069241696,0.0069241696,0.36924309,0,359.09283,228.07954,2.503756,2.503756,133.51703,0,0.45454547,0.83333331,3.184,-3.1849999,0.17807789,0.2543171,0.84227723,0.40596876,0.0069241696,0.1577228,0.59403121,0.15079862,304.56458,146.79692,2.503756,57.032024,214.79967,54.528267,6,0,3,0.17807789,0.2543171,0.375,5.4159002,0,3.1243138,14.981856,39.365837,6.37115,32.897186,3.5006065,158.78867,56.605217,72.474655,10.0686,10.999887,3.1243138,0,13.853725,0,215.39388,39.365837,105.37185,12.47,0.43739632,5.7004399,3.2952471,8.8921604,361.59659,494.33057,2.503756,0,0,0,340.58615,0,2.503756,343.89798,1362,36,124,0.13397467,0.42954016,0.4,0,0,0 225,Clc1ccc(cc1)[C@H](OC1CCN(CC1)CCCC(O)=O)c1ncccc1,Bepotastine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.415825,0,0,3,4,5,0,12,0,52,2,7,27,21,81.332909,1.5640944,0,0,21,1,0,25,0,2,3,0,0,1.4742547,-2.7905004,-0.55038005,0.5997051,2.7289908,-2.830117,-0.47724184,0.80591482,2.7178776,-2.5284219,-0.40371066,0.85431087,2.9819832,33.924175,8,0.27586207,12,54,1,29,4,8,0.27586207,41,0,19.062267,16.015282,12.72325,14.070704,13.114194,9.754014,6.8574424,8.4326534,1,0,0.74876022,15,0,-0.85738945,-0.38445392,0.081417456,2.7880313,-0.9532969,-0.27475238,0.16445385,2.8444607,-0.52368492,-0.21605732,0.20408487,3.0308068,21.702734,11.253463,7.0775046,18.323397,9.4359818,5.9041791,6.4036756,5,1,1,0,3.7909999,-3.42785,10.81251,0,1,18,1,3,10,0,4.5799999,-4.5809999,2.0082011,-2.0082011,0.12928455,0.18052062,116.06703,54.258339,4.9049287,0,10.324173,14.708499,0,90.524422,66.346657,0,0,0,19.249496,10.271297,0.85890913,0.4820627,0.076349214,0.14109087,0.5179373,0.064741649,332.10138,186.39188,29.520794,54.553467,200.26297,25.032671,0.46666667,0.875,4.5799999,-4.5809999,0.14388646,0.17681728,0.73118067,0.38043129,0.076349214,0.26881933,0.61956871,0.19247012,282.71454,147.09561,29.520794,103.9403,239.55923,74.419502,8,0,3,0.14388646,0.17681728,0.51851851,4.2656999,0,27.655308,41.330753,80.703964,5.9423227,0,3.5006065,140.71664,81.942268,39.148643,10.50598,34.862103,19.909843,25.385227,22.380228,0,216.19026,63.064198,39.148643,62.66,0.40063059,5.8579812,3.6742668,9.1980629,386.65485,519.38519,8.1863317,0,0,0,315.01828,14.708499,35.320175,388.89499,2084,37,134,0.036868554,0.56770098,0.3,1,0,0 226,Clc1ccc(cc1C(F)(F)F)C1(O)CCN(CC1)CCCC(c1ccc(F)cc1)c1ccc(F)cc1,Penfluridol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,74.150414,0,0,2,3,2,0,18,0,63,1,3,36,34,101.97109,1.6185888,0,0,28,1,5,27,0,1,1,0,0,1.2540575,-2.7971973,-0.62078738,0.66168106,2.7429399,-2.8030806,-0.44808465,0.80591482,2.7944739,-2.5337524,-0.42910537,0.85431087,2.9978423,37.931587,7,0.17948718,18,66,0,39,5,8,0.20512821,48,0,25.924074,20.296093,16.377951,18.346724,17.048481,12.257622,9.5734739,12.091685,0,0,0.80946761,17,0,-0.85764951,-0.38890323,0.063479528,2.9316528,-0.95242882,-0.26386139,0.26019999,3.025352,-0.52667743,-0.19364499,0.19305076,3.1788757,28.994083,12.453062,7.5675459,23.954708,10.229649,6.1914062,6.8068962,2,1,0,2,8.2527599,-8.1757898,13.3326,0,1,24,0,4,9,2,5.2919998,-5.2930002,2.3334699,-2.3334699,0.17946298,0.16450581,90.36544,53.647533,18.041691,0,10.324173,0,9.0455017,128.15262,90.856468,0,35.725906,23.817272,0,7.7675405,0.89106333,0.61212909,0.067525834,0.10893666,0.38787088,0.041410834,416.78964,286.31979,31.584812,50.954487,181.42433,19.369675,0.47058824,0.8888889,5.2919998,-5.2930002,0.21995465,0.1530323,0.7809912,0.51423579,0.092985548,0.21900883,0.48576424,0.12602328,365.30405,240.53076,43.493446,102.44009,227.21338,58.946648,9,0,4,0.21995465,0.1530323,0.41666666,8.1556997,25.385227,3.1243138,18.242037,55.318733,12.7423,0,15.670918,194.07503,75.473625,113.94921,13.01358,0,103.3101,26.001553,20.653702,0,269.54865,55.318733,39.148643,23.469999,0.3281796,6.2854023,3.9695003,10.027059,467.74414,647.30566,0,0,0,0,429.80069,0,13.566921,523.97296,4625,59,192,0.25824407,0.57770634,0.9,0,1,0 227,Clc1ccc(cc1Cc1ccc(OCC)cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,Dapagliflozin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.621826,0,0,3,4,6,0,12,0,53,4,10,28,22,79.73494,1.5044328,0,0,21,1,0,25,0,0,6,0,0,1.5677279,-2.7182338,-0.62939322,0.68058968,2.7764311,-2.8721311,-0.53313702,0.57484251,2.6574953,-2.5094764,-0.46239966,0.85621101,2.9708309,31.582174,6,0.2,12,55,0,30,4,6,0.2,43,0,20.258783,16.288769,12.549523,13.84457,13.439091,9.6258459,7.0038714,8.6978378,5,0,0.78452671,15,0,-0.79462534,-0.40015557,0.084864318,2.7749503,-0.9501515,-0.38269696,0.080549359,2.8135962,-0.52179539,-0.21899587,0.23072164,3.0170569,22.68,10.346939,5.3890305,20.040323,9.0988646,4.7228274,6.5122919,6,4,1,0,2.4449999,-3.75457,10.62582,0,1,18,1,3,8,0,5.3000002,-5.302,2.7893488,-2.7893488,0.075292297,0.14066626,25.846676,106.60728,24.524643,0,41.296692,0,0,70.839325,78.601562,0,0,0,0,36.077675,0.79839605,0.48338073,0.094002739,0.20160396,0.51661927,0.10760123,306.41949,185.51855,36.077675,77.374367,198.2753,41.296692,0.46666667,0.875,5.3000002,-5.302,0.079999998,0.12825349,0.63391048,0.41186062,0.094002739,0.36608952,0.58813941,0.27208677,243.29094,158.06956,36.077675,140.50291,225.72429,104.42523,8,0,3,0.079999998,0.12825349,0.35714287,1.93987,112.54079,0,36.874485,41.852516,9.5567245,18.868406,3.5006065,123.50229,6.4686494,77.718086,10.47002,10.999887,112.54079,0,50.644005,0,142.3707,41.852516,72.474655,99.379997,0.38983503,5.9068904,3.6376121,9.3092556,383.79385,521.17792,5.0075121,0,0,0,291.47177,0,59.275196,408.87799,2174,47,144,0.064107113,0.4257547,0.0,0,0,0 228,Clc1ccc(cc1S(=O)(=O)N)C(=O)NN1c2c(CC1C)cccc2,Indapamide,,,0,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,I ,0,Rodgers,,,,3/4,Zhu LiuR LiuZ_SIDER Rodgers,Positive,1,49.614689,0,0,1,2,3,0,12,0,40,2,5,24,16,75.367348,1.8841838,0,0,16,1,0,16,0,3,3,0,1,1.6135348,-2.5488918,-0.57629526,0.62320399,2.6098068,-2.695446,-0.43565243,0.71089715,2.6109259,-2.2815101,-0.40413544,0.79330963,2.8991251,26.005312,3,0.11538462,12,42,1,26,3,4,0.15384616,29,0,17.482763,14.433856,9.3259087,10.698306,11.269876,9.2004986,5.1545362,6.8433366,1,1,0.84783483,11,0,-0.84999597,-0.39676067,0.061557483,2.6024976,-1.3482778,-0.36810765,0.16691233,2.6464374,-0.51564014,-0.18268947,0.21366058,2.8876345,18.781065,7.3188691,4.0655999,15.933104,6.1621161,3.4043863,4.0909014,6,3,1,0,1.83,-4.59972,9.3376064,0,1,16,1,3,3,0,5.1269999,-5.1269999,1.8514183,-1.8514183,0.16244826,0.15104681,64.990005,42.112606,4.5197463,8.6190128,0,12.949531,4.1846013,66.422241,66.346657,0,9.0437498,32.016521,17.442276,0,0.79737246,0.58199674,0.15049219,0.20262757,0.41800326,0.052135374,262.05402,191.27145,49.458797,66.592934,137.3755,17.134132,0.45454547,0.83333331,5.1269999,-5.1269999,0.28223133,0.19075483,0.66358829,0.54849732,0.17801031,0.33641171,0.45150271,0.1584014,218.08626,180.26196,58.502548,110.56068,148.38498,52.05814,6,0,3,0.28223133,0.19075483,1,2.08337,52.181454,53.430473,10.622711,0,30.233366,20.41914,3.5006065,123.50229,0,75.231407,9.2378397,72.033905,0,22.440754,13.853725,34.048183,142.3707,5.2587838,79.115402,92.5,0.43739632,5.7004399,3.3073354,8.8782387,328.64694,431.50034,45.583443,0,0,29.55616,211.97888,23.05514,75.139603,365.841,1345,39,130,0.087095186,0.27809304,0.0,0,0,1 229,Clc1ccc(cc1S(=O)(=O)N)C1(O)NC(=O)c2c1cccc2,Chlorthalidone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,42.462723,0,0,2,3,4,0,12,0,33,3,7,22,13,65.108292,1.9729785,0,0,14,1,0,11,0,2,4,0,1,1.8113339,-2.4020433,-0.62733978,0.68491942,2.5343566,-2.5738719,-0.51945269,0.75203294,2.5441854,-2.124728,-0.44348717,0.88041675,2.8127792,19.879276,2,0.083333336,12,35,1,24,3,2,0.083333336,22,0,16.120956,12.649399,7.5414519,8.9138489,10.232018,8.1295414,4.3153839,6.0268402,1,1,0.90562719,9,0,-0.79598868,-0.43486726,0.10421884,2.5725136,-1.3482827,-0.43242508,0.17537935,2.6207819,-0.49478158,-0.19670351,0.28220922,2.8501291,16.84375,5.8171744,2.9219532,14.424356,4.9426818,2.4686098,3.2406816,6,4,1,0,1.973,-4.23563,8.2048063,0,1,16,1,3,2,0,5.7810001,-5.7820001,1.9933392,-1.9933392,0.15072693,0.18173726,33.969254,42.112606,4.5197463,8.6190128,10.324173,12.949531,4.1846013,24.509808,78.601562,0,9.0437498,32.016521,13.566921,7.9044313,0.71328413,0.58671671,0.18945704,0.28671589,0.41328326,0.097258851,201.37573,165.64299,53.487877,80.946182,116.67892,27.458305,0.44444445,0.80000001,5.7810001,-5.7820001,0.2503027,0.16914563,0.56869102,0.6605919,0.2214905,0.43130895,0.33940807,0.20981847,160.55394,186.49957,62.531624,121.76797,95.822342,59.236351,5,0,3,0.2503027,0.16914563,1,1.2357,74.687408,53.430473,6.6407428,0,33.418941,1.5507339,3.5006065,123.50229,0,39.148643,7.98492,72.033905,25.385227,19.561485,13.057331,31.291433,123.50229,5.2587838,45.789387,109.49,0.46637034,5.5849624,3.004796,8.6535711,282.32193,374.07333,45.583443,0,0,25.817696,155.57138,23.05514,84.968063,338.771,952,40,124,0.26397973,0.10440798,0.0,0,0,1 230,Clc1ccc2nsnc2c1NC=1NCCN=1,Tizanidine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,8,1,,,,,,,,I ,0,Rodgers,,,,9/9,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,31.754345,1,1,0,0,3,0,9,0,24,2,5,16,9,45.900135,1.9125056,0,0,9,1,0,8,0,5,0,0,1,1.6596668,-2.3916249,-0.64613509,0.64521527,2.4762611,-2.6162755,-0.54458779,0.81348139,2.3922915,-2.1274905,-0.44135395,0.94221616,2.7659206,16.725657,1,0.055555556,10,26,1,18,2,2,0.11111111,15,0,10.957819,9.7691936,5.0689139,5.7151785,7.8433366,5.9136767,2.1606836,2.8164966,0,0,0.91049343,7,0,-0.84472638,-0.43056938,0.088318311,2.2606864,-1.1701068,-0.37590089,0.26082075,2.3576608,-0.5048337,-0.17568047,0.32891035,2.591161,11.111111,4.704,2.2041523,9.4516077,3.955116,1.8370978,2.3363879,5,2,1,0,2.158,-2.9158399,6.3710132,0,1,15,1,3,2,0,3.5610001,-3.562,1.6335124,-1.6335124,0.20360728,0.21674398,13.192325,56.703491,6.6995511,32.919601,0,0,26.946236,24.509808,29.581947,0,0,0,21.832989,0.27378201,0.76933569,0.35831198,0.10395373,0.2306643,0.64168805,0.12671058,163.60672,76.198524,22.106771,49.053009,136.4612,26.946236,0.42857143,0.75,3.5610001,-3.562,0.154451,0.229927,0.42745924,0.35831198,0.10395373,0.57254076,0.64168805,0.46858701,90.903366,76.198524,22.106771,121.75636,136.4612,99.64959,4,0,3,0.154451,0.229927,1,1.7158,18.01075,49.861889,0,36.879158,0,16.78553,3.5006065,39.574642,0,72.731628,6.6352401,0,46.737572,18.01075,3.5006065,25.055773,35.286369,38.778248,69.974876,62.200001,0.58587331,5.1699252,2.720191,7.7115164,212.65973,278.65878,21.832989,0,0,11.365152,126.41635,42.627811,33.198143,253.717,418,21,86,0.26827472,0.15625317,0.0,0,0,1 231,Clc1cccc(C)c1NC(=O)c1sc(nc1)Nc1nc(nc(N2CCN(CC2)CCO)c1)C,Dasatinib,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,2/2,Zhu LiuZ_SIDER,Positive,1,70.44062,0,0,3,4,6,0,17,0,59,3,9,33,19,105.10553,1.7814496,0,0,22,1,0,26,0,7,2,0,1,1.2270342,-2.7562232,-0.58014041,0.61126155,2.6656897,-2.8897259,-0.44911268,0.6663878,2.5492504,-2.4692883,-0.36052862,0.83471805,2.9462759,41.321381,7,0.19444445,17,62,1,36,4,8,0.22222222,44,0,23.371668,20.079559,13.629392,14.974327,15.923056,11.853065,5.3600426,6.6959419,0,0,0.79868972,19,0,-0.84784681,-0.41758683,0.079908334,2.673414,-0.99316055,-0.34359869,0.16699713,2.7011278,-0.5177961,-0.18123195,0.24484511,2.9510584,26.074074,12.3008,7.03125,21.775509,10.212111,5.8121805,6.7386026,9,3,1,0,1.535,-4.7835102,13.056146,0,1,23,0,4,9,2,6.881,-6.8800001,2.7776053,-2.7776053,0.088971019,0.14175777,167.39322,69.194916,42.190701,8.6190128,43.034321,0,0,51.958797,54.091755,0,0,11.502043,19.249496,7.9044313,0.82807064,0.3045564,0.081357233,0.17192936,0.69544363,0.090572126,393.44839,144.70653,38.655972,81.690292,330.43216,43.034321,0.47368422,0.89999998,6.881,-6.8800001,0.10390931,0.12180232,0.56471884,0.30183038,0.081357233,0.43528119,0.69816965,0.35392395,268.31976,143.41129,38.655972,206.81892,331.72742,168.16296,10,0,4,0.10390931,0.12180232,1,3.31354,28.509541,94.761185,0,113.12415,30.734112,0,3.5006065,87.787094,0,144.9917,13.20467,23.862217,78.866127,3.1243138,10.372503,43.934837,87.787094,118.38293,137.07837,106.51,0.3512581,6.1699252,3.9725091,9.7648439,475.1387,611.02075,30.614649,0,0,11.365152,332.86139,59.687843,55.546722,488.01599,3723,50,172,0.081569679,0.82901436,0.7,4,4,1 232,Clc1cccc(Cc2cc3c(N(C=C(C(O)=O)C3=O)C(C(C)C)CO)cc2OC)c1F,Elvitegravir,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/1,LiuR,Negative,0,63.663239,0,0,3,4,5,0,12,0,54,3,8,31,23,91.070435,1.6864896,0,0,23,1,1,23,0,1,5,0,0,1.8342674,-2.6912818,-0.59336209,0.61437494,2.6541119,-2.7446523,-0.49800596,0.67099208,2.6609035,-2.4326446,-0.41708469,0.78026706,2.916642,32.578762,7,0.21212122,12,56,3,33,6,7,0.21212122,41,0,22.869514,18.111259,14.033015,15.585057,14.687978,10.097171,7.0407815,8.9038506,1,1,0.80004424,12,0,-0.81041783,-0.44318086,0.055878252,2.8211038,-0.96471554,-0.32077199,0.12905227,2.8903098,-0.52880967,-0.20869288,0.20370114,3.0952139,25.619835,10.950521,5.3994489,20.454136,8.6730309,4.2515197,5.7225604,6,2,1,0,4.5440001,-5.4548302,11.652662,0,1,17,1,3,7,0,4.855,-4.8569999,2.5229192,-2.5229192,0.1172963,0.1559435,105.15279,74.848808,11.229385,0,29.106865,14.708499,0,41.181789,91.587112,0,0,11.908636,27.133842,18.038837,0.76253825,0.44681513,0.13434167,0.23746175,0.55318487,0.10312007,323.99988,189.85022,57.081314,100.89668,235.04636,43.815365,0.5,1,4.855,-4.8569999,0.14541709,0.14000411,0.66866225,0.39798105,0.10631453,0.33133775,0.60201895,0.22502321,284.1123,169.10077,45.17268,140.78427,255.79579,95.611588,6,0,3,0.14541709,0.14000411,1,4.0665698,39.50943,13.433075,36.965202,46.311485,37.829739,57.437847,3.5006065,105.43027,0,128.76096,11.54501,47.724434,51.345226,42.041355,25.468304,2.7567475,124.29868,34.359333,141.18454,87.07,0.36097246,6.044394,3.4256299,9.655632,424.89658,559.83154,16.070677,0,0,0,319.61578,23.167019,56.771439,447.88998,2514,57,162,0.10411992,0.61641914,0.9,3,2,0 233,Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,Dicloxacillin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/5,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,59.345482,0,0,3,5,5,0,11,0,47,3,8,30,18,92.503654,1.9681629,0,0,19,2,0,17,0,3,5,0,1,1.4640665,-2.6399872,-0.54050595,0.55212778,2.8493981,-2.8950081,-0.42610911,0.66862565,2.7542524,-2.3874586,-0.3256104,0.76632589,3.1303577,29.13452,4,0.12121212,11,50,3,33,4,5,0.15151516,36,0,21.955301,18.431267,11.464102,12.549523,14.041418,10.621713,5.4433756,6.6825218,3,3,0.90730274,13,0,-0.83718973,-0.40819737,0.054074358,2.7330859,-1.1640159,-0.36203492,0.15174411,2.7164567,-0.53651828,-0.19640408,0.27126062,3.0031314,23.168043,8.4082842,3.8655953,20.508072,7.4102445,3.3961675,5.065661,8,2,1,0,3.1400001,-6.2416401,11.318234,0,1,19,1,4,4,1,5.4060001,-5.4060001,2.7508712,-2.7508712,0.10315878,0.13034016,40.597015,34.631809,28.780554,8.6190128,10.324173,40.607563,0,80.752838,82.304062,19.760618,0,0,40.700764,13.80679,0.73698384,0.59200257,0.13596798,0.26301616,0.40799743,0.12704818,295.44589,237.32507,54.507553,105.43929,163.56012,50.931732,0.46153846,0.85714287,5.4060001,-5.4060001,0.13244542,0.12116167,0.60857791,0.47831425,0.1976902,0.39142206,0.52168578,0.19373187,243.96988,191.7491,79.251076,156.91531,209.13609,77.664238,7,0,4,0.13244542,0.12116167,1,3.2021201,18.01075,40.98394,58.035496,25.385227,32.496613,9.7341213,7.0012131,58.871876,0,210.49487,11.1679,81.32077,22.720911,43.395977,25.946674,5.9423227,52.929554,18.263031,210.49487,112.74,0.37824166,6.044394,3.5059464,9.5333061,400.88519,518.38599,38.019104,0,0,5.6825762,256.80618,54.968441,70.835518,470.33298,2402,53,170,0.083606929,0.23741597,0.9,4,3,1 234,Clc1cccc(Cl)c1CC(=O)\N=C(\N)/N,Guanfacine,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,30.303137,1,1,0,0,2,0,6,0,24,2,4,15,9,46.225563,1.9260651,0,0,9,2,0,9,0,3,1,0,0,2.4203937,-2.2815588,-0.57158166,0.60977864,2.3506715,-2.6512005,-0.36047384,0.8072536,2.415103,-2.0064363,-0.34392104,0.82878083,2.6224544,11.636863,3,0.2,6,24,2,15,2,3,0.2,16,0,11.422285,9.2171068,4.9391575,5.7151785,7.0029078,4.813705,2.4511237,3.2996597,0,0,0.89802402,8,0,-0.83965838,-0.43514714,0.042143844,2.1634893,-1.3839959,-0.28032786,0.2536993,2.2761171,-0.45832974,-0.16530503,0.30176094,2.4662745,13.066667,5.915,4.1652894,10.976394,4.9020309,3.4139304,3.5871081,4,4,1,0,2.427,-3.5963399,6.010788,0,1,7,1,1,2,0,3.878,-3.8789999,1.5026789,-1.5026789,0.16880396,0.24607421,17.570265,21.497471,0,50.157627,0,12.949531,0,26.718348,71.4188,0,5.6825762,0,13.566921,13.302238,0.82900435,0.56122464,0.11538574,0.17099564,0.43877539,0.055609901,193.04509,130.68889,26.86916,39.818691,102.1749,12.949531,0.5,1,3.878,-3.8789999,0.18566272,0.21912864,0.55184013,0.56122464,0.13978875,0.4481599,0.43877539,0.30837116,128.50357,130.68889,32.551735,104.36021,102.1749,71.808472,4,0,1,0.18566272,0.21912864,1,1.33587,65.794373,7.1578765,23.862217,0,3.185575,35.653934,7.0012131,52.929554,0,78.297287,6.09828,23.862217,16.78553,0,10.186788,65.794373,71.797958,7.1578765,78.297287,81.470001,0.56650949,4.9068904,2.8371623,7.5088444,232.86377,274.04279,19.249496,0,0,35.484978,133.6459,28.631105,54.734474,246.097,384,19,70,0.023805663,0.018080555,0.0,0,0,0 235,Clc1cccc(Cl)c1NC=1NCCN=1,Clonidine,,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,0,1,Chen,5/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,29.501137,1,1,0,0,1,0,6,0,23,2,3,14,10,40.228386,1.7490603,0,0,9,2,0,9,0,3,0,0,0,1.8792391,-2.3930893,-0.62323129,0.64228678,2.4762459,-2.6163881,-0.37689766,0.83564115,2.4114327,-2.1276436,-0.35529184,0.92445034,2.766037,13.318863,1,0.06666667,6,24,1,15,2,2,0.13333334,17,0,9.9662552,8.8612652,5.1462646,5.8449349,6.7708569,5.0212984,2.2440169,2.9831634,0,0,0.87756866,7,0,-0.8447997,-0.40777075,0.051593505,2.2026877,-1.1701022,-0.27423629,0.28612873,2.3100684,-0.50483406,-0.1579069,0.34520322,2.5232832,10.515555,4.6799998,2.5344,9.3569393,4.1241765,2.2168789,2.7564051,3,2,1,0,2.467,-3.1403799,5.7343659,0,1,11,1,2,2,0,2.869,-2.869,1.2323928,-1.2323928,0.16041608,0.28729001,13.192325,58.78907,0,32.919601,0,0,0,24.509808,71.4188,0,0,0,5.6825762,0.27378201,0.97119552,0.49270737,0.028804461,0.028804461,0.50729263,0,200.82961,101.88496,5.956358,5.956358,104.90099,0,0.42857143,0.75,2.869,-2.869,0.19170442,0.28546533,0.68440503,0.49270737,0.028804461,0.31559497,0.50729263,0.28679052,141.52534,101.88496,5.956358,65.260605,104.90099,59.304249,4,0,2,0.19170442,0.28546533,1,2.3645,18.01075,19.909843,0,36.879158,0,16.78553,7.0012131,52.929554,0,81.054039,6.03894,0,16.78553,18.01075,7.0012131,20.767498,52.929554,38.778248,78.297287,36.419998,0.61744827,4.9068904,2.6489291,7.3128252,206.78596,262.19943,5.6825762,0,0,11.365152,162.92743,15.681574,17.047728,230.09799,301,17,70,0.20064047,0.042584825,0.0,0,0,1 236,Clc1cccc(Cl)c1Nc1ccccc1CC(O)=O,Diclofenac,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,39.038723,0,0,1,2,2,0,12,0,30,3,5,19,15,51.850002,1.7283334,0,0,14,2,0,11,0,1,2,0,0,1.9482917,-2.3474817,-0.58323908,0.62074029,2.3598173,-2.3338251,-0.45008898,0.80778444,2.4678297,-2.0428791,-0.37942654,0.82986158,2.6569932,14.483277,4,0.2,12,31,1,20,2,4,0.2,18,0,13.828063,11.371807,7.7485585,9.1209555,9.075387,6.3400984,4.2784739,5.9494896,0,0,0.84469801,9,0,-0.79436409,-0.43520927,0.074322633,2.3512256,-0.89725846,-0.25574338,0.27499959,2.5247896,-0.45894295,-0.20221165,0.28797534,2.6699986,15.39,7.1358023,4.2314048,13.121948,6.0268083,3.5474501,4.1622877,3,2,1,0,4.2309999,-4.5046501,7.7124701,0,1,12,1,2,4,0,3.3670001,-3.368,1.3993003,-1.3993003,0.18866174,0.23656212,15.230323,54.298058,8.6190128,0,10.324173,14.708499,0,38.973251,108.18351,0,0,0,13.703812,7.7675405,0.82890868,0.62039381,0.078994505,0.17109133,0.37960619,0.092096828,225.30415,168.62811,21.471352,46.504025,103.18007,25.032671,0.44444445,0.80000001,3.3670001,-3.368,0.19572319,0.19299288,0.76518607,0.62039381,0.078994505,0.23481394,0.37960619,0.15581945,207.98383,168.62811,21.471352,63.824348,103.18007,42.352997,5,0,2,0.19572319,0.19299288,1,4.3640699,0,25.756214,23.862217,25.385227,3.185575,18.868406,7.0012131,123.50229,0,83.810783,7.7526498,23.862217,0,25.385227,10.186788,23.524246,142.3707,7.7454643,78.297287,49.330002,0.5023343,5.321928,3.001415,8.2169819,271.80817,350.6022,0,0,0,5.6825762,210.27899,14.708499,32.816418,296.15298,706,27,94,0.22547406,0.02823633,0.0,0,0,1 237,Clc1cccc(Cl)c1Nc1ccccc1CC(OCC(O)=O)=O,Aceclofenac,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,45.496307,0,0,2,3,3,0,12,0,36,3,6,23,16,64.011581,1.7780995,0,0,16,2,0,13,0,1,4,0,0,1.8766664,-2.3607085,-0.57855773,0.62004906,2.4074295,-2.4406772,-0.45034337,0.72943598,2.469728,-2.0839026,-0.37891814,0.82784778,2.6733,19.543692,6,0.25,12,37,2,24,2,7,0.29166666,23,0,16.819626,13.395411,8.9556656,10.405413,10.969234,7.3905749,4.6320271,6.357738,0,0,0.86114353,12,0,-0.79438359,-0.43723473,0.078178219,2.4105659,-0.92138118,-0.28931764,0.17029288,2.5580237,-0.46732679,-0.2029011,0.26646957,2.7173228,19.326389,9.4746094,6.094183,16.262304,7.9061832,5.0532656,5.5901198,5,2,1,0,4,-4.9128199,8.9212475,0,1,12,1,2,6,0,4.3670001,-4.368,1.9649292,-1.9649292,0.14563914,0.1677023,15.230323,62.828831,23.570307,0,10.324173,29.416998,0,38.973251,108.18351,0,0,0,27.270733,10.271297,0.76298547,0.56644011,0.11513508,0.23701456,0.43355992,0.12187948,248.78622,184.69879,37.54203,77.283203,141.37064,39.741173,0.5,1,4.3670001,-4.368,0.15090451,0.14880952,0.6640138,0.56644011,0.11513508,0.33598617,0.43355992,0.22085109,216.5146,184.69879,37.54203,109.55482,141.37064,72.012787,6,0,2,0.15090451,0.14880952,1,3.90727,0,33.501678,58.724319,46.311485,3.185575,18.868406,7.0012131,123.50229,0,83.810783,8.8485498,58.724319,0,25.385227,10.186788,23.524246,142.3707,36.417187,78.297287,75.629997,0.43892586,5.5849624,3.3824484,8.7536917,326.06943,411.30078,13.566921,0,0,5.6825762,232.33746,31.920755,46.383339,354.189,1278,32,112,0.072406292,0.070026666,0.0,0,0,1 238,Clc1cccc(Cl)c1SC(CCc1ccc(Cl)cc1)Cn1ccnc1,Butoconazole ,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,56.415482,0,0,2,3,1,0,17,0,42,0,1,25,22,69.524956,1.655356,0,0,19,3,0,17,0,2,0,0,1,1.5243745,-2.6088455,-0.65562636,0.68052483,2.5874877,-2.5469007,-0.47022107,0.89309883,2.6800852,-2.3378615,-0.43576032,0.91903168,2.8758652,25.424519,7,0.25925925,17,44,0,27,5,7,0.25925925,27,0,17.648054,16.493025,10.972174,12.656489,12.114194,9.9381104,5.5687675,7.3409014,1,1,0.83584523,12,0,-0.85573643,-0.37763667,0.066570148,2.5829191,-0.80918354,-0.26489022,0.27604952,2.7372143,-0.51470035,-0.19457658,0.34237543,2.8834491,19.753086,9.7962961,6,18.741903,9.273695,5.6702638,6.9522681,2,0,1,1,6.4510002,-6.9328599,11.048102,0,1,17,1,3,7,1,2.925,-2.924,1.3983276,-1.3983276,0.073554337,0.24012303,77.346443,77.195663,4.2653861,0,0,0,0,68.630783,125.51055,19.760618,0,5.6825762,0,0,0.98498231,0.58030963,0.015017695,0.015017695,0.4196904,0,372.70944,219.58453,5.6825762,5.6825762,158.8075,0,0.5,1,2.925,-2.924,0.087521367,0.19322845,0.85197246,0.57857406,0.11149577,0.14802755,0.42142591,0.036531784,322.37958,218.92781,42.18911,56.012444,159.4642,13.823336,6,0,3,0.087521367,0.19322845,1,6.9033699,0,18.684622,2.7759552,0,3.185575,20.41914,10.50182,174.71654,18.868406,168.10506,10.8313,0,18.684622,1.5507339,16.46335,0,230.89293,0,149.66547,17.82,0.42433795,5.7548876,3.3779716,9.013176,378.39203,492.65579,5.6825762,0,0,0,335.81842,24.790518,5.6825762,411.784,1593,33,126,0.031897746,0.47447169,1.0,0,0,0 239,Clc1cccc(Cl)c1\C=N\NC(N)=N,Guanabenz,0,Zhu LD,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu Fourches Rodgers,Negative,0,28.174343,1,1,0,0,2,0,6,0,22,3,5,14,8,40.107494,1.823068,0,0,8,2,0,8,0,4,0,0,0,2.279388,-2.2230067,-0.68028915,0.66939014,2.1704211,-2.5819929,-0.39643359,1.007872,2.3412132,-1.8640349,-0.36494571,1.0203836,2.5212743,9.5856562,2,0.14285715,6,22,2,14,2,3,0.21428572,14,0,10.552042,8.6017513,4.309401,5.1378284,6.6090608,4.4370661,2.032692,2.8914115,0,0,0.89890629,8,0,-0.82728678,-0.414038,0.056180146,2.0423331,-1.3709046,-0.22064085,0.34919468,2.1891758,-0.4322736,-0.17062412,0.40666747,2.3810382,12.071428,5.7777777,3.96,10.004145,4.7132306,3.1914389,3.3679888,4,4,1,0,5.0380001,-3.3868001,5.6454935,0,1,8,1,1,3,0,3.404,-3.404,1.372185,-1.372185,0.15170299,0.26874754,2.2085397,42.846951,0,34.476051,15.681574,0,0,24.509808,71.4188,0,9.4210396,3.8753545,12.196804,6.6511192,0.82800156,0.57358229,0.10176757,0.17199844,0.42641768,0.070230879,184.8812,128.07292,22.723278,38.404854,95.21312,15.681574,0.5,1,3.404,-3.404,0.16157462,0.24970622,0.55640817,0.57358229,0.14396027,0.4435918,0.42641768,0.29963154,124.23818,128.07292,32.144318,99.047859,95.21312,66.903542,4,0,1,0.16157462,0.24970622,1,1.81037,50.785416,1.8990928,17.214357,0,3.185575,16.663008,7.0012131,84.601517,0,78.297287,5.9105802,0,16.663008,49.560196,10.186788,32.897186,52.929554,1.8990928,95.511642,74.260002,0.59167278,4.8073549,2.8424959,7.2867866,223.28604,257.07462,9.4210396,0,0,27.163528,117.83741,35.981079,54.327057,231.086,331,17,64,0.056606501,0.011122066,0.0,0,0,0 240,Clc1cccc(F)c1Nc1ccc(cc1CC(O)=O)C,Lumiracoxib,1,Zhu Calibration,,,1,1,LiuR_2015,,,,,,,,,1,Ekins,,,,1,1,Chen,4/4,Zhu LiuR Ekins Chen,Positive,1,40.509308,0,0,1,2,2,0,12,0,33,3,5,20,16,57.755932,1.7501798,0,0,15,1,1,13,0,1,2,0,0,1.979911,-2.3731334,-0.58427376,0.6088109,2.3752997,-2.3417423,-0.44771153,0.77513587,2.4762306,-2.0721357,-0.38606936,0.79299462,2.6718202,17.45269,4,0.19047619,12,34,1,21,2,4,0.19047619,21,0,14.698306,11.538528,8.6712084,9.9911995,9.4692345,6.3728175,4.6891575,6.3433366,0,0,0.81090736,9,0,-0.79159194,-0.45064557,0.071604945,2.419523,-0.89727449,-0.25697374,0.2287432,2.5661983,-0.48002341,-0.20195028,0.23993774,2.7213778,16.371881,7.3198571,4.4963264,12.927536,5.7026577,3.4685605,3.6860657,3,2,1,0,4.1269999,-4.5392599,7.7657685,0,1,12,1,2,4,0,3.3740001,-3.375,1.5236833,-1.5236833,0.17326078,0.21725082,28.026482,45.512928,17.639858,0,10.324173,14.708499,0,57.720928,68.555199,0,0,11.908636,13.703812,7.7675405,0.78825873,0.57874084,0.12099983,0.2117413,0.42125914,0.09074147,217.4554,159.65611,33.37999,58.412659,116.21194,25.032671,0.44444445,0.80000001,3.3740001,-3.375,0.19531713,0.19259259,0.76864177,0.510782,0.077831961,0.23135825,0.489218,0.15352629,212.0437,140.90843,21.471352,63.824348,134.95961,42.352997,5,0,2,0.19531713,0.19259259,1,4.1581898,0,25.756214,32.983234,25.385227,6.37115,18.868406,3.5006065,105.85911,0,92.948265,7.7211499,23.862217,14.960114,34.506245,9.8717566,23.524246,124.72751,7.7454643,72.474655,49.330002,0.48464775,5.3923173,3.0326684,8.3696594,275.86804,362.21768,0,0,0,5.6825762,212.91527,14.708499,32.816418,293.72501,808,29,100,0.10104712,0.064213097,0.2,0,0,1 241,Clc1cccc(NC(=O)c2ccccc2)c1CN(CC(=O)N1CCOCC1)C,Fominoben,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,60.849033,0,0,3,4,4,0,12,0,52,1,5,28,20,84.635323,1.6276023,0,0,21,1,0,24,0,3,3,0,0,1.5086776,-2.6801333,-0.53064531,0.58871883,2.6271889,-2.812676,-0.40298209,0.6557551,2.5414584,-2.4122915,-0.37291411,0.75626051,2.8843951,35.108967,7,0.23333333,12,54,2,30,4,8,0.26666668,40,0,19.93251,16.614508,12.861443,14.363597,13.541714,9.6000843,5.6118073,7.4494896,0,0,0.75703615,15,0,-0.84411609,-0.38725829,0.057892166,2.658814,-0.99343842,-0.27043673,0.13690618,2.7007089,-0.51625389,-0.18080238,0.19305076,2.929342,22.68,11.4075,6.7600002,17.961357,8.9511185,5.269608,5.7419367,6,1,1,0,2.3859999,-4.3186698,11.070564,0,1,18,1,3,8,0,5.2379999,-5.2379999,2.3833499,-2.3833499,0.10754931,0.15787862,76.540283,119.87186,0,8.6190128,12.949531,12.949531,0,72.258308,78.601562,0,0,0,27.133842,2.6406472,0.86472708,0.43889675,0.072344638,0.13527295,0.56110322,0.062928304,355.89102,180.63435,29.774488,55.67355,230.93022,25.899061,0.46666667,0.875,5.2379999,-5.2379999,0.10862925,0.15463917,0.58644849,0.3877987,0.072344638,0.41355148,0.61220127,0.34120685,241.36143,159.6042,29.774488,170.20314,251.96036,140.42865,8,0,3,0.10862925,0.15463917,1,3.1493001,0,34.776947,34.862103,97.171249,30.233366,32.897186,3.5006065,141.14548,0,60.344971,10.97852,58.724319,6.2486277,0,9.8717566,20.767498,159.58505,107.68882,72.04583,61.880001,0.38983503,5.9068904,3.6435547,9.3204622,411.56458,530.87823,29.637598,0,0,5.6825762,330.90073,25.899061,35.320175,401.89398,2226,41,140,0.1426909,0.38327456,0.2,0,0,1 242,Clc1ccccc1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O,Cloxacillin Sodium,1,Zhu LD,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Zhu LiuZ_Pfizer Ekins,Positive,1,57.832275,0,0,2,4,5,0,11,0,47,3,8,29,17,88.931877,1.8921676,0,0,19,1,0,18,0,3,5,0,1,1.4448136,-2.6399934,-0.54077262,0.55411822,2.849396,-2.895009,-0.46048698,0.64035869,2.7542505,-2.3874595,-0.35852671,0.75594407,3.130357,29.807726,4,0.125,11,50,3,32,4,5,0.15625,36,0,21.085058,17.374723,11.541451,12.67928,13.630734,10.138099,5.5267091,6.8491888,3,3,0.86755961,13,0,-0.83719581,-0.40156853,0.06291566,2.7319076,-1.1640171,-0.37250987,0.14278683,2.7088592,-0.53651923,-0.20017767,0.22588532,3.0003276,22.203125,8.1647997,3.7548106,18.598682,6.793746,3.1089303,4.357059,8,2,1,0,2.55,-5.50735,10.843916,0,1,19,1,4,4,0,5.3790002,-5.3790002,2.7390449,-2.7390449,0.10360418,0.13090312,40.597015,34.377449,28.780554,8.6190128,10.324173,40.607563,0,68.49794,77.231918,19.760618,0,0,40.700764,13.80679,0.7249198,0.57395214,0.14220458,0.2750802,0.42604786,0.13287564,277.8645,219.99803,54.507553,105.43929,163.30576,50.931732,0.46153846,0.85714287,5.3790002,-5.3790002,0.13311024,0.12176985,0.59062415,0.45504913,0.20675786,0.40937585,0.5449509,0.20261799,226.38847,174.42206,79.251076,156.91531,208.88173,77.664238,7,0,4,0.13311024,0.12176985,1,2.5487199,18.01075,40.98394,58.035496,25.385227,32.496613,9.7341213,3.5006065,76.51506,0,171.34624,10.6669,81.32077,22.720911,43.395977,22.446068,5.9423227,70.572739,18.263031,171.34624,112.74,0.38828552,6,3.4948199,9.4321089,383.3038,502.43002,38.019104,0,0,5.6825762,238.51299,54.968441,70.835518,435.888,2212,50,164,0.031924706,0.35862127,0.5,4,0,1 243,Clc1ccccc1C(=O)c1cc(Cl)ccc1-n1nc(nc1CNC(=O)CN)C(=O)N(C)C,Rilmazafone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,63.661861,0,0,2,4,6,0,17,0,52,2,8,32,18,95.480972,1.8361726,0,0,21,2,0,20,0,6,3,0,0,1.7959963,-2.4432867,-0.56085825,0.5809229,2.4233296,-2.6977053,-0.4591231,0.68266755,2.3933837,-2.1563191,-0.36086294,0.78506774,2.6914179,30.858141,8,0.23529412,17,54,3,34,4,9,0.2647059,34,0,23.413485,18.814402,12.455666,14.137464,15.222453,10.216626,5.022491,6.932653,0,0,0.83375502,13,0,-0.85076255,-0.4085848,0.050831996,2.6101151,-1.3632851,-0.32985097,0.1406948,2.6481111,-0.49934253,-0.18402286,0.21124202,2.8965662,26.602076,12.109375,6.5759635,20.388355,9.1959686,4.961544,5.8590837,9,3,1,0,1.105,-4.7839098,12.255223,0,1,17,0,3,7,2,6.79,-6.789,2.8786464,-2.8786464,0.10181151,0.12085294,81.006523,84.523193,17.238026,28.268095,24.140093,12.949531,0,61.274521,83.673698,9.4210396,0,5.6825762,40.700764,6.7880106,0.80191422,0.45546645,0.11668929,0.19808578,0.54453355,0.081396505,365.40509,207.5406,53.171349,90.260971,248.12546,37.089626,0.46153846,0.85714287,6.79,-6.789,0.10544919,0.14582413,0.54602808,0.47016922,0.1373646,0.45397192,0.52983075,0.31660733,248.80647,214.24016,62.592388,206.8596,241.4259,144.26721,7,1,3,0.10544919,0.14582413,1,2.3482001,50.90794,54.5546,23.862217,18.439579,58.751423,65.794373,7.0012131,126.25904,0,96.73687,12.03771,71.586647,38.349422,18.01075,18.028204,35.653934,141.94186,34.644756,144.09166,123.21,0.35236704,6.0874629,3.4700701,9.7553911,455.66608,570.11469,55.804379,0,0,5.6825762,298.37741,56.738708,79.229446,475.336,2821,52,164,0.092256092,0.66013777,0.5,1,2,0 244,Clc1ccccc1C(C(Cl)Cl)c1ccc(Cl)cc1,Mitotane,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/3,Zhu Fourches LiuZ_SIDER,Positive,1,40.027931,0,0,2,2,0,0,12,0,28,0,0,18,17,40.083687,1.4315603,0,0,14,4,0,10,0,0,0,0,0,2.0360348,-2.4405758,-0.64547026,0.6835466,2.4797659,-2.3601854,-0.45903358,0.84891909,2.5839441,-2.1612406,-0.4325223,0.86267155,2.7630904,12.61207,3,0.15789473,12,29,0,19,3,3,0.15789473,17,0,13.120955,12.309076,7.7735028,9.1209555,8.5922241,7.0026016,4.559401,6.2828231,1,1,0.89767945,9,0,-0.74619693,-0.38495815,0.064936809,2.4012132,-0.7387231,-0.22264624,0.35280174,2.5827045,-0.46916944,-0.1839413,0.36882815,2.7148116,14.409972,6.43787,3.5261707,15.077755,6.7547998,3.7072911,5.6581788,0,0,1,1,6.0953598,-5.9422402,7.9906526,1,1,12,1,2,3,1,2.421,-2.4219999,0.85104311,-0.85104311,0.13931923,0.12172914,13.304879,38.388474,3.2773626,0,0,0,0,41.181789,120.43842,59.163895,0,0,0,0,1,0.80065364,0,0,0.19934635,0,275.75482,220.7841,0,0,54.970715,0,0.44444445,0.80000001,2.421,-2.4219999,0.23957042,0.11973576,0.77356243,0.80065364,0.21455254,0.2264376,0.19934635,0.01188506,213.31355,220.7841,59.163895,62.441257,54.970715,3.2773626,5,1,2,0.23957042,0.11973576,1,5.9289999,0,0,5.0408592,0,6.37115,0,11.412009,141.14548,0,156.59457,8.0241003,0,0,0,22.824018,0,141.14548,0,156.59457,0,0.52150291,5.2479277,2.8773801,8.0685005,275.75482,356.52591,0,0,0,0,260.46085,6.8309531,0,320.04599,581,27,90,0.36976749,0.041682675,0.7,0,0,1 245,Clc1ccccc1C(n1ccnc1)(c1ccccc1)c1ccccc1,Clotrimazole,,,0,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,0,Ekins,,,,0,1,Chen,1/4,Fourches LiuZ_SIDER Ekins Chen,Negative,0,54.435482,0,0,2,3,1,0,23,0,42,0,1,25,22,56.882969,1.3543564,0,0,22,1,0,17,0,2,0,0,0,1.7440134,-2.4629819,-0.65435404,0.69775504,2.4621241,-2.3423929,-0.53807992,0.83506495,2.595623,-2.1509824,-0.49986199,0.88216919,2.7681007,22.30452,4,0.14285715,23,45,0,28,2,4,0.14285715,22,0,17.114674,14.343275,12.314955,14.830216,12.33137,8.5553999,6.7320509,9.6488485,0,0,0.71835619,8,0,-0.83589017,-0.38931704,0.079505116,2.7333734,-0.80810124,-0.266561,0.17428571,2.8822563,-0.46292752,-0.21605732,0.20931916,3.0407841,18.367348,8.3471403,3.453032,13.059077,5.8432837,2.3891439,3.052316,2,0,1,1,6.1729999,-5.9211001,10.436326,0,1,23,1,4,4,1,3.575,-3.576,1.4819903,-1.4819903,0.083224058,0.21496901,40.220116,89.483101,4.2653861,0,0,0,0,16.671984,188.89569,0,0,5.6825762,0,0,0.98353922,0.61193138,0.016460793,0.016460793,0.38806862,0,339.53629,211.25026,5.6825762,5.6825762,133.96861,0,0.5,1,3.575,-3.576,0.19188811,0.15799776,0.93503112,0.66683698,0.064968906,0.064968906,0.33316299,0,322.79037,230.20471,22.428492,22.428492,115.01415,0,4,0,4,0.19188811,0.15799776,1,5.6882,0,18.684622,0,0,9.5567245,0,3.5006065,298.21881,0,39.148643,10.196,0,18.684622,0,13.057331,0,298.21881,0,39.148643,17.82,0.43513325,5.8073549,2.7795963,9.0805082,345.21887,480.04736,5.6825762,0,0,0,302.64526,24.790518,5.6825762,344.845,1225,44,134,0.061940931,0.23917766,1.0,0,0,0 246,Clc1ccccc1C1(NC)CCCCC1=O,Ketamine,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,2/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Negative,0,37.630688,0,0,1,2,2,0,6,0,32,1,3,16,13,47.894283,1.4966964,0,0,13,1,0,16,0,1,1,0,0,2.1846509,-2.7264137,-0.62223828,0.64360732,2.7285626,-2.7122831,-0.45200011,0.68548483,2.815438,-2.4737551,-0.41600081,0.80643159,2.9829712,19.529312,2,0.11764706,6,33,1,17,4,2,0.11764706,26,0,11.596012,10.17997,8.1378279,8.8889055,7.7043424,6.0555277,4.5344572,5.4889817,1,1,0.7443018,7,0,-0.83126885,-0.39286879,0.060969234,2.6428812,-1.1206808,-0.24285127,0.14354005,2.7333767,-0.52275729,-0.18472543,0.22700696,2.9002857,12.456747,5.1041665,2.2041523,10.995405,4.4653645,1.9154165,3.0686555,2,1,1,0,3.0810001,-2.82709,6.707715,0,1,12,1,2,4,0,2.391,-2.391,1.0384617,-1.0384617,0.15184987,0.29263473,60.140305,17.061544,8.6190128,8.458519,0,0,0,55.104759,75.047974,0,0,0,13.566921,0.13689101,0.9424538,0.60409427,0.057546176,0.057546176,0.39590576,0,224.43211,143.85654,13.703812,13.703812,94.279381,0,0.42857143,0.75,2.391,-2.391,0.19866166,0.37641156,0.77315462,0.39689061,0.057546176,0.22684537,0.60310936,0.1692992,184.11589,94.513916,13.703812,54.020035,143.62201,40.316223,4,1,2,0.19866166,0.37641156,1,3.2093,18.01075,5.6876111,23.862217,0,3.185575,32.897186,3.5006065,70.572739,75.473625,39.148643,6.5781698,23.862217,0,18.01075,6.6861815,0,146.04636,5.6876111,72.04583,29.1,0.56510133,5.0874629,2.5324035,7.7485461,238.13593,319.39999,13.566921,0,0,0,196.67766,8.458519,19.249496,237.73,388,28,82,0.083394058,0.029889809,0.0,0,0,0 247,Clc1ccccc1C1=NC(O)C(=O)Nc2c1cc(Cl)cc2,Lorazepam,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,41.23193,0,0,2,2,3,0,12,0,31,2,5,21,14,55.757446,1.7986273,0,0,15,2,0,10,0,2,2,0,0,1.8378657,-2.2766428,-0.66471714,0.68446738,2.4101758,-2.4722979,-0.5254038,0.8473081,2.4159493,-2.0021989,-0.43216154,0.93842906,2.7049766,14.71007,1,0.043478262,12,33,2,23,3,1,0.043478262,19,0,14.982763,12.189264,8.1188021,9.5685492,10.058551,6.9320812,4.3540592,6.1161566,1,1,0.8666327,8,0,-0.8041811,-0.40737885,0.068179637,2.4647794,-1.0083497,-0.33893362,0.17771702,2.5614333,-0.48276916,-0.20581627,0.33856571,2.7853537,15.879017,6.6299357,3.3471074,12.781154,5.2745328,2.6390226,3.2102199,4,2,1,0,3.006,-5.0501599,8.199316,0,1,18,1,3,1,0,3.8970001,-3.8970001,1.6873144,-1.6873144,0.16391782,0.21541974,8.9368258,52.041935,0,8.6190128,19.720114,12.949531,0,49.019615,95.928604,0,0,5.6825762,13.566921,7.9044313,0.78195989,0.62726396,0.098968439,0.21804011,0.37273601,0.11907168,214.54599,172.10214,27.153929,59.82357,102.26742,32.669643,0.5,1,3.8970001,-3.8970001,0.15062869,0.17859893,0.72612804,0.62726396,0.098968439,0.27387199,0.37273601,0.17490354,199.22743,172.10214,27.153929,75.142136,102.26742,47.988209,4,0,3,0.15062869,0.17859893,1,3.1013,25.385227,26.026281,29.902039,0,6.37115,16.78553,7.0012131,123.50229,0,81.054039,8.3179502,23.862217,42.170757,0,19.412186,20.767498,123.50229,8.0155315,78.297287,61.689999,0.48250595,5.523562,2.8308551,8.5414305,274.36957,370.58722,19.249496,0,0,5.6825762,189.97948,32.598614,38.498993,321.16299,819,38,112,0.14370279,0.23514898,0.1,0,0,0 248,Clc1ccccc1C1=NCC(=O)N(c2sc(cc12)CC)C,Clotiazepam,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,46.243896,0,0,2,2,2,0,11,0,36,0,2,21,16,61.513943,1.7087206,0,0,16,1,0,15,0,2,1,0,1,1.8223776,-2.4036994,-0.56027782,0.61506349,2.4367607,-2.5250206,-0.40427619,0.73113221,2.524605,-2.1376436,-0.36165431,0.80545968,2.7702017,23.356106,2,0.086956523,11,38,2,23,3,2,0.086956523,25,0,14.982763,13.462278,9.8009653,10.991199,10.113392,7.9989915,4.5689139,5.9899297,0,0,0.79619694,9,0,-0.83770335,-0.41019097,0.055167265,2.5398958,-1.0000778,-0.23094739,0.1605618,2.6497552,-0.5125376,-0.15350004,0.24734931,2.8712587,15.879017,6.6299357,3.0623817,13.407992,5.5479193,2.5448906,3.5422122,3,0,1,0,3.622,-5.0118599,8.8573895,0,1,17,1,3,2,0,2.9230001,-2.9230001,1.4222633,-1.4222633,0.17458889,0.22692601,70.454468,41.077,13.192325,19.760618,12.949531,0,0,20.956217,101.53384,0,0,0,19.249496,0,0.89237338,0.47377044,0.064342253,0.1076266,0.52622956,0.043284353,266.97446,141.73956,19.249496,32.199028,157.43394,12.949531,0.44444445,0.80000001,2.9230001,-2.9230001,0.19466302,0.23811153,0.74820769,0.45545384,0.064342253,0.25179234,0.54454613,0.18745008,223.8439,136.25972,19.249496,75.32959,162.91377,56.080097,5,0,3,0.19466302,0.23811153,1,3.7776699,3.1243138,8.0155315,23.862217,18.439579,7.7295513,68.551125,3.5006065,88.215919,0,104.68192,8.9064999,23.862217,16.78553,3.1243138,11.230158,0.92957383,107.08433,26.455109,136.64954,32.669998,0.48250595,5.523562,2.9045389,8.5322266,299.17349,400.4386,19.249496,0,0,0,249.59799,19.649082,19.249496,318.828,831,38,112,0.16157871,0.37707183,0.0,0,0,1 249,Clc1ccccc1C1=NCC(=O)Nc2c1cc(Cl)cc2,Delorazepam,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,40.429932,0,0,2,2,2,0,12,0,30,1,3,20,15,51.384079,1.7128026,0,0,15,2,0,10,0,2,1,0,0,1.7946941,-2.2700751,-0.6192953,0.61565822,2.3756464,-2.4159582,-0.49221388,0.85514873,2.4162519,-1.9542025,-0.38236094,0.90319252,2.6974466,14.71007,1,0.045454547,12,32,2,22,2,1,0.045454547,18,0,14.112519,11.871807,8.248559,9.6983061,9.6478672,6.7967896,4.4189377,6.1910715,0,0,0.84284312,8,0,-0.80761808,-0.42162895,0.069324806,2.4403958,-1.0068322,-0.26189807,0.22008289,2.5533144,-0.44645172,-0.19411346,0.30590186,2.7690187,14.917356,6.405827,3.2766211,11.867699,5.0303774,2.5486512,2.9849503,3,1,1,0,3.5020001,-5.3719702,8.0553045,0,1,18,1,3,1,0,3.217,-3.217,1.3595966,-1.3595966,0.18142857,0.23833181,8.9368258,56.307323,13.192325,8.6190128,12.949531,0,0,49.019615,95.928604,0,0,0,19.249496,0.13689101,0.87767285,0.62167978,0.073338941,0.12232717,0.37832019,0.048988231,232.00371,164.33461,19.386389,32.335918,100.00502,12.949531,0.5,1,3.217,-3.217,0.17687286,0.21635063,0.7698158,0.62167978,0.073338941,0.23018421,0.37832019,0.15684527,203.49281,164.33461,19.386389,60.846809,100.00502,41.460419,4,0,3,0.17687286,0.21635063,1,3.7829001,0,26.026281,23.862217,18.439579,6.37115,16.78553,7.0012131,123.50229,0,81.054039,8.20397,23.862217,16.78553,0,13.372363,20.767498,123.50229,26.455109,78.297287,41.459999,0.49991596,5.4594316,2.8325069,8.391715,264.33963,362.065,19.249496,0,0,5.6825762,210.27899,19.649082,24.932074,305.164,729,35,106,0.12098719,0.206273,0.1,0,0,0 250,Clc1ccccc1C1=NCC(=O)Nc2c1cc([N+](=O)[O-])cc2,Clonazepam,0,Zhu Calibration,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,40.95393,0,0,2,2,2,0,12,0,32,1,3,22,15,58.667583,1.833362,0,0,15,1,0,10,0,3,3,0,0,1.7960881,-2.2629313,-0.63559955,0.64970189,2.3878045,-2.4160604,-0.51974803,0.79805958,2.4243038,-1.9570332,-0.40723261,0.86577129,2.6989224,15.54607,2,0.083333336,12,34,3,24,2,2,0.083333336,19,0,15.68987,12.001624,8.248559,9.6983061,10.558551,6.8185983,4.4189377,6.1910715,0,0,0.85326087,9,0,-0.80738729,-0.4377093,0.073213205,2.491703,-1.0068321,-0.28584692,0.16459893,2.5814593,-0.49117965,-0.20474023,0.25679821,2.796638,16.84375,7.2664361,3.7530863,12.12261,5.1407275,2.622225,2.8326836,6,1,1,0,2.845,-5.4279099,8.118701,1,1,18,1,3,2,0,4.0799999,-4.0799999,1.714065,-1.714065,0.15861762,0.18904227,28.926888,60.335358,13.192325,8.6190128,12.949531,6.6995511,0,24.509808,66.346657,0,0,0,53.180546,0.13689101,0.73456734,0.52446598,0.19395454,0.26543263,0.47553399,0.071478091,201.93005,144.1739,53.317436,72.966515,130.72267,19.649082,0.44444445,0.80000001,4.0799999,-4.0799999,0.22230393,0.17058824,0.64057064,0.61362612,0.19395454,0.35942933,0.38637388,0.1654748,176.09068,168.68372,53.317436,98.805893,106.21285,45.488453,5,1,3,0.22230393,0.17058824,1,3.0376999,0,33.111897,23.862217,69.374588,6.37115,16.78553,3.5006065,123.50229,0,44.66214,8.3684101,30.947832,16.78553,50.935009,9.8717566,23.524246,123.50229,26.455109,39.148643,87.279999,0.46637034,5.5849624,2.9729173,8.66675,274.89658,370.01111,19.249496,0,0,5.6825762,186.90488,53.580132,24.932074,315.716,959,39,116,0.090570748,0.20118359,0.1,0,0,0 251,Clc1ccccc1C1=NCC=2N(c3c1cc([N+](=O)[O-])cc3)C(=O)/C(/N=2)=C/N1CCN(CC1)C,Loprazolam,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,65.668655,0,0,2,3,4,0,12,0,54,0,4,33,22,94.218674,1.7447902,0,0,23,1,0,21,0,6,3,0,0,1.3400162,-2.7459583,-0.56517297,0.63964701,2.6421378,-2.8603191,-0.42166945,0.7043035,2.535095,-2.4608486,-0.37978774,0.9021951,2.9192836,34.171349,3,0.081081077,12,58,5,37,2,3,0.081081077,41,0,23.112156,18.696257,13.654336,15.38854,15.918724,10.945631,5.9576125,7.932653,0,0,0.80348015,15,0,-0.85665178,-0.43202201,0.054642987,2.774426,-1.0133024,-0.31624237,0.1375822,2.8010948,-0.51374978,-0.18420337,0.23266999,3.0667479,24.68371,10.545954,5.1199999,18.535067,7.8432202,3.7812462,4.4052916,9,0,1,0,2.335,-6.23558,12.244261,1,1,29,0,5,5,3,6.0890002,-6.0890002,2.4632494,-2.4632494,0.11513533,0.12296503,145.36134,77.793068,17.890114,0,0,19.649082,0,47.748497,66.346657,0,0,5.6825762,53.180546,0,0.81895107,0.39884129,0.13573819,0.18104891,0.60115874,0.045310728,355.13968,172.95828,58.863121,78.512207,260.6936,19.649082,0.46666667,0.875,6.0890002,-6.0890002,0.14895713,0.13762523,0.57816136,0.4403885,0.13573819,0.42183861,0.5596115,0.28610042,250.72078,190.97531,58.863121,182.93111,242.67657,124.06799,8,1,5,0.14895713,0.13762523,1,2.9331,3.1243138,23.677696,23.862217,143.1329,6.37115,69.224991,3.5006065,140.71664,0,44.66214,12.71284,30.947832,39.819687,54.059322,12.628504,5.513495,140.71664,102.54134,72.04583,97.330002,0.35823497,6.2094536,3.6063552,9.8125057,433.65189,578.62415,24.932074,0,0,0,329.00143,64.770691,24.932074,464.91299,3057,61,182,0.028669152,0.82793528,0.9,3,2,0 252,Clc1ccccc1C1=NCc2n(-c3sc(cc13)CC)c(nn2)C,Etizolam,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,49.401894,0,0,2,2,3,0,16,0,38,0,3,23,16,63.331017,1.6666057,0,0,17,1,0,15,0,4,0,0,1,1.610317,-2.3983469,-0.61224037,0.5544402,2.4005024,-2.287775,-0.42943445,0.66638261,2.5202599,-2.137094,-0.39324978,0.82509369,2.7188504,23.718105,2,0.07692308,16,41,1,26,3,2,0.07692308,24,0,15.974327,14.448458,10.300965,11.568549,11.185872,8.7184744,5.0689139,6.5672803,0,0,0.80127668,9,0,-0.81052089,-0.38317865,0.025009951,2.5868945,-0.86626202,-0.23373513,0.12584129,2.7096653,-0.51256305,-0.16548082,0.26019096,2.9095867,16.467455,6.7188368,2.909091,13.532002,5.4687562,2.3507719,3.2175317,4,0,1,0,4.513,-5.0297999,9.5232639,0,1,21,1,4,2,0,2.642,-2.641,1.3924193,-1.3924193,0.1286507,0.20927605,47.215778,41.077,24.382887,30.951181,0,0,0,39.703896,101.53384,18.842079,0,0,5.6825762,0,0.98163295,0.53577298,0.018367078,0.018367078,0.46422702,0,303.70667,165.76239,5.6825762,5.6825762,143.62685,0,0.44444445,0.80000001,2.642,-2.641,0.17032552,0.26353654,0.85643804,0.48550653,0.079267964,0.14356197,0.51449347,0.06429401,264.97272,150.21049,24.524654,44.416531,159.17874,19.891876,5,0,4,0.17032552,0.26353654,1,4.4703898,0,37.981853,0,0,12.385391,35.653934,3.5006065,89.145493,0,155.51794,9.4350996,0,52.010635,0,15.885998,0.92957383,125.5239,2.7567475,137.07837,43.07,0.46357921,5.7004399,2.9793735,8.7974358,309.38925,427.88464,24.524654,0,0,0,245.10698,29.080677,24.524654,342.854,1047,42,128,0.1773182,0.53624338,0.2,0,0,1 253,Clc1ccccc1C1=N[C@H](O)C(=O)N(c2c1cc(Cl)cc2)C,Lormetazepam,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,44.325516,0,0,2,2,3,0,12,0,34,1,4,22,15,59.954185,1.7633585,0,0,16,2,0,12,0,2,2,0,0,1.8853375,-2.400461,-0.66092217,0.68430746,2.454159,-2.5576494,-0.45898139,0.7933113,2.4364159,-2.0946321,-0.43154266,0.93029857,2.7518282,18.216484,1,0.041666668,12,36,2,24,3,1,0.041666668,22,0,15.853006,13.136478,9.1188021,10.568549,10.486071,7.3265085,4.3540592,6.1161566,1,0,0.84509033,8,0,-0.82369137,-0.40715846,0.065318763,2.5379214,-1.0014019,-0.33135059,0.14902566,2.6197498,-0.48377416,-0.18341412,0.33389252,2.8532789,16.84375,6.8571429,3.2986112,13.701364,5.519372,2.6348379,3.4374053,4,1,1,0,3.2030001,-4.94417,8.668046,0,1,18,1,3,1,0,3.8269999,-3.8269999,1.6759185,-1.6759185,0.16641672,0.21688169,44.971672,52.041935,0,0,19.720114,12.949531,0,49.019615,95.928604,0,0,5.6825762,13.566921,7.7675405,0.80213171,0.57008487,0.089564629,0.1978683,0.4299151,0.10830368,241.96184,171.96526,27.017036,59.68668,129.68326,32.669643,0.5,1,3.8269999,-3.8269999,0.15338385,0.18186569,0.70288295,0.57008487,0.089564629,0.29711705,0.4299151,0.20755243,212.02359,171.96526,27.017036,89.624924,129.68326,62.607883,4,0,3,0.15338385,0.18186569,1,3.1256001,28.509541,8.0155315,29.902039,0,6.37115,49.682716,7.0012131,123.50229,0,81.054039,8.7959805,23.862217,42.170757,3.1243138,19.412186,2.7567475,123.50229,8.0155315,111.19447,52.900002,0.46637034,5.5849624,2.8430912,8.6818495,301.6485,396.63217,19.249496,0,0,0,223.87894,32.598614,32.816418,335.19,913,42,118,0.19317663,0.4743503,0.0,0,0,1 254,Clc1ccccc1C1C(C(OCC)=O)=C(NC(C)=C1C(OC)=O)COCCN,Amlodipine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,I ,0,Rodgers,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,60.259827,0,0,2,3,4,0,6,0,53,2,6,28,19,87.435181,1.6497203,0,0,20,1,0,25,0,2,5,0,0,2.3855305,-2.5428915,-0.39171925,0.356648,2.5501606,-2.7090142,-0.27490401,0.44131356,2.5801995,-2.2719307,-0.13721916,0.591874,2.8236666,35.414173,8,0.27586207,6,54,4,29,6,10,0.34482759,44,0,20.681435,16.967663,12.715178,13.853006,13.455126,9.3200006,5.7540359,7.1758685,1,1,0.7766996,11,0,-0.83270037,-0.39712358,-0.039911419,2.7658083,-1.3632336,-0.26106724,0.046211127,2.8054278,-0.51449031,-0.1520873,0.13497084,3.0309212,24.271107,12,6.016376,20.219023,9.9252167,4.950841,7.167078,7,3,1,0,2.4460001,-4.0913701,10.825789,0,1,12,1,2,8,0,5.395,-5.395,2.5007365,-2.5007365,0.11675617,0.14914358,96.705841,102.51244,25.857038,0,0,29.416998,0,51.958797,66.346657,0,0,0,27.270733,14.162388,0.82895982,0.38562691,0.10002422,0.17104016,0.61437309,0.071015947,343.38077,159.73857,41.433121,70.850121,254.49232,29.416998,0.45454547,0.83333331,5.395,-5.395,0.13086191,0.18350324,0.56606084,0.33811915,0.10002422,0.43393919,0.66188085,0.33391497,234.47987,140.0594,41.433121,179.75102,274.17148,138.3179,6,0,2,0.13086191,0.18350324,1,2.2663,50.90794,15.490929,80.724098,81.218353,3.185575,47.268513,7.9114027,70.572739,0,105.80067,10.55771,80.724098,0,18.01075,22.981623,32.897186,70.572739,96.709282,141.18454,99.879997,0.38060221,5.8579812,3.1808465,9.3889141,414.2309,526.43518,29.637598,0,0,5.6825762,300.5192,34.424511,53.062664,408.88199,1836,47,136,0.045379233,0.5143376,0.3,0,0,0 255,Clc1ccccc1C=1Oc2c(C(=O)C=1)c(O)cc(O)c2[C@@H]1CCN(C[C@@H]1O)C,Alvocidib (Flavopirirdol),0,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,57.585861,0,0,3,4,5,0,12,0,48,3,8,28,21,77.791328,1.6206528,0,0,21,1,0,20,0,1,5,0,0,1.5818233,-2.770488,-0.59618104,0.6646682,2.7292068,-2.8317614,-0.51064295,0.75705916,2.7324591,-2.5110109,-0.4260402,0.83842009,2.9803617,27.13814,2,0.064516127,12,51,2,31,3,2,0.064516127,37,0,19.999271,15.979367,12.240123,13.714814,13.363081,9.3849564,6.4205561,8.2659864,2,0,0.8016426,12,0,-0.85503805,-0.42276388,0.076238513,2.8103509,-0.95662117,-0.33368638,0.15499127,2.8978498,-0.5185895,-0.1984399,0.22757398,3.0724695,21.240376,8.6257086,4.1259766,17.591244,7.0911155,3.374104,4.4550552,6,3,1,0,2.902,-4.51443,10.465006,0,1,23,1,4,4,0,4.4879999,-4.4899998,2.3483591,-2.3483591,0.092550695,0.16603982,72.518166,66.866478,8.458519,8.458519,30.972517,0,0,69.642136,66.346657,0,0,0,13.566921,25.806377,0.80601549,0.48357567,0.10857517,0.19398449,0.5164243,0.085409313,292.29047,175.36209,39.373299,70.345818,187.2742,30.972517,0.5,1,4.4879999,-4.4899998,0.10450089,0.18040089,0.63922846,0.39900365,0.10167085,0.36077151,0.60099632,0.25910068,231.80745,144.69321,36.869541,130.82884,217.94308,93.959305,6,0,4,0.10450089,0.18040089,0.42857143,3.1473999,87.155563,8.8119249,6.4686494,36.879158,33.418941,32.897186,7.9114027,111.10253,18.868406,54.878929,10.50209,23.862217,90.279884,0,39.667061,5.2434282,124.72751,42.566769,72.04583,90.230003,0.39893496,5.9541965,3.2702134,9.362689,362.63629,501.27823,13.566921,0,0,0,270.38638,10.962276,54.267685,401.84598,1843,52,154,0.089658409,0.63214642,0.2,0,0,0 256,Clc1ccccc1CN1CCc2sccc2C1,Ticlopidine,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,1,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,40.155102,0,0,1,1,1,0,11,0,31,0,1,17,16,46.974148,1.5152951,0,0,14,1,0,14,0,1,0,0,1,1.5186994,-2.6631465,-0.51791877,0.64161664,2.5768454,-2.6379321,-0.39797586,0.80034631,2.6552796,-2.3702598,-0.37014404,0.88381082,2.8731666,19.984898,2,0.10526316,11,33,0,19,2,2,0.10526316,22,0,11.664926,11.098381,8.2925291,9.3804693,8.3264999,7.0951281,4.2600188,5.6161566,0,0,0.77369809,9,0,-0.84480697,-0.38143203,0.058946203,2.5125806,-0.89272189,-0.23507671,0.20074154,2.6499169,-0.51113296,-0.16541727,0.25626639,2.8077185,12.055402,5.3254437,2.7128029,11.308774,4.9745612,2.525569,3.3091877,1,0,1,0,3.7690001,-3.7490599,7.5536971,0,1,16,1,3,3,0,2.392,-2.392,0.95299929,-0.95299929,0.16431434,0.30817273,82.485191,21.326929,0,19.760618,0,0,0,25.373297,82.786163,14.230966,0,0,0,0,1,0.49759656,0,0,0.50240344,0,245.96317,122.39043,0,0,123.57275,0,0.44444445,0.80000001,2.392,-2.392,0.18854515,0.33862877,0.83909392,0.5425598,0,0.16090611,0.4574402,0.16090611,206.3862,133.44974,0,39.576973,112.51344,39.576973,5,0,3,0.18854515,0.33862877,1,4.4925699,0,3.1243138,0,18.439579,7.7295513,18.868406,3.5006065,104.03193,0,107.30549,7.3999,0,3.1243138,0,11.230158,0,159.7795,18.439579,70.426331,3.24,0.56150466,5.2479277,2.9891045,7.8562651,245.96317,340.94952,0,0,0,0,235.99803,0,0,263.79199,533,23,90,0.15080263,0.12373309,0.0,0,0,1 257,Clc1ccccc1[C@@H](O)CNC(C)(C)C,Tulobuterol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,37.204273,1,0,0,1,2,0,6,0,33,2,4,15,13,48.386806,1.4662669,0,0,12,1,0,18,0,1,1,0,0,2.3587229,-2.7028782,-0.53354537,0.6054458,2.6270323,-2.7884555,-0.39999282,0.60579896,2.6301882,-2.4326828,-0.37250957,0.7342816,2.8916912,20.757727,3,0.2,6,33,0,15,7,4,0.26666668,27,0,11.474691,10.174965,8.0938578,8.7675848,6.8996654,5.4529729,4.0242739,4.8914113,1,0,0.72020108,8,0,-0.84423673,-0.34444061,0.055192418,2.4879014,-1.1526026,-0.22454295,0.068884566,2.552469,-0.52297002,-0.16084485,0.17169233,2.738143,13.066667,5.3650794,4.5714288,12.19923,4.9827967,4.2276225,4.0524187,2,2,1,0,2.914,-2.6387601,6.4364877,0,1,6,1,1,4,0,2.5009999,-2.5009999,1.1389025,-1.1389025,0.18464057,0.33880794,66.839859,26.231859,8.6190128,0,10.324173,0,0,68.49794,66.346657,0,0,0,0,7.9044313,0.92844903,0.56031883,0.031026494,0.071550958,0.43968117,0.040524468,236.53532,142.74902,7.9044313,18.228603,112.0149,10.324173,0.5,1,2.5009999,-2.5009999,0.16953218,0.35985607,0.82358229,0.34822249,0.031026494,0.17641772,0.65177751,0.14539123,209.81906,88.714531,7.9044313,44.94487,166.04939,37.04044,4,0,1,0.16953218,0.35985607,1,2.8570001,43.395977,0,0,18.439579,3.185575,0,3.5006065,70.572739,6.4686494,139.12669,6.4278498,0,25.385227,18.01075,13.154831,0,70.572739,18.439579,139.12669,32.259998,0.56650949,4.9068904,2.8685007,7.4993153,254.76393,316.2103,0,0,0,0,216.52759,0,19.249496,227.735,390,18,72,0.13289453,0.03347725,0.0,0,0,0 258,Clc1ccccc1[C@@](O)(CCN(C)C)c1ccccc1,Clofedanol,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.33786,0,0,1,2,2,0,12,0,40,1,3,20,18,56.951694,1.4237924,0,0,17,1,0,20,0,1,1,0,0,2.1294084,-2.6495039,-0.5840531,0.64974082,2.6026003,-2.6797378,-0.45846128,0.69121975,2.6735032,-2.3818476,-0.42936721,0.79526573,2.8597603,24.264139,5,0.23809524,12,41,0,21,7,5,0.23809524,29,0,14.587576,12.638686,10.610366,12.010225,9.537529,7.0927958,5.0915871,6.8972301,1,0,0.70966393,8,0,-0.86349022,-0.38890868,0.065086327,2.6454339,-0.95321655,-0.26386139,0.14079046,2.7576077,-0.52008188,-0.18526477,0.17675562,2.916671,16.371881,7.3198571,4.0233746,13.722549,6.0746164,3.3146901,4.1679616,2,1,1,0,4.2680001,-3.75775,8.5079584,0,1,12,1,2,5,0,3.3039999,-3.3050001,1.3255043,-1.3255043,0.15924469,0.28607902,62.574471,38.388474,0,0,10.324173,0,0,69.642136,127.62118,0,0,0,0,7.7675405,0.94280529,0.64817959,0.024556113,0.057194706,0.35182041,0.032638591,298.22626,205.03085,7.7675405,18.091713,111.28712,10.324173,0.5,1,3.3039999,-3.3050001,0.17161018,0.24508321,0.75416696,0.48072103,0.024556113,0.24583307,0.51927894,0.22127695,238.55655,152.0607,7.7675405,77.761414,164.25726,69.993874,4,0,2,0.17161018,0.24508321,0.050000001,3.8390999,25.385227,3.1243138,0,18.439579,6.37115,65.794373,3.5006065,158.78867,18.868406,39.148643,8.4180803,0,28.509541,0,9.8717566,0,177.65706,18.439579,104.94302,23.469999,0.48464775,5.3923173,2.8801014,8.392066,316.31796,408.37076,0,0,0,0,284.70215,0,13.566921,289.806,760,31,100,0.090324752,0.076587632,0.0,0,0,0 259,Clc1ccccc1[C@@]12OC[C@@H](N1CC(=O)Nc1c2cc(Cl)cc1)C,Mexazolam,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,50.512688,0,0,2,2,3,0,12,0,40,1,4,24,18,67.818474,1.6954619,0,0,18,2,0,16,0,2,2,0,0,1.7720388,-2.572614,-0.59034348,0.58266366,2.7259529,-2.6857493,-0.45912725,0.84345347,2.7070501,-2.3245006,-0.36423975,0.88047636,2.9811697,23.845312,1,0.037037037,12,43,1,27,3,1,0.037037037,30,0,16.896976,14.564513,10.533015,11.905413,11.519711,8.5333862,5.4045362,7.0873537,2,0,0.82448864,8,0,-0.81023079,-0.40274271,0.065163724,2.8338962,-1.0086113,-0.29856616,0.19427894,2.9050388,-0.52229637,-0.18366012,0.2682516,3.1085303,17.415638,6.6222486,2.8233333,15.028882,5.6760869,2.4081683,3.5543849,4,1,1,0,4.6020002,-5.5183902,9.4672766,0,1,22,1,4,1,0,4.178,-4.1789999,1.7414905,-1.7414905,0.13748731,0.20030575,40.363628,75.062866,0,8.6190128,12.949531,0,0,67.767296,95.928604,0,0,0,13.566921,2.6406472,0.9079923,0.56770056,0.05114435,0.092007689,0.43229941,0.040863339,287.74139,179.90347,16.207567,29.157099,136.99504,12.949531,0.5,1,4.178,-4.1789999,0.20033509,0.19382627,0.7820574,0.52247918,0.05114435,0.21794263,0.47752082,0.16679826,247.83281,165.57288,16.207567,69.065689,151.32564,52.858124,4,1,4,0.20033509,0.19382627,1,4.1788001,0,26.393848,38.844074,39.365837,6.37115,0,7.0012131,123.50229,0,114.38005,9.4550695,34.862103,3.1243138,0,17.354332,20.767498,123.50229,44.624619,111.62331,41.57,0.44886449,5.7548876,2.7832537,8.9524603,316.8985,440.56882,16.070677,0,0,5.6825762,268.44547,12.949531,21.753254,363.24399,1077,49,136,0.044368278,0.36995226,0.3,0,0,0 260,Clc1ccccc1[C@H](N1CCc2sccc2C1)C(OC)=O,Clopidogrel,0,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,46.612686,0,0,2,3,2,0,11,0,37,0,2,21,17,62.749775,1.6959399,0,0,16,1,0,16,0,1,2,0,1,1.7256789,-2.6598797,-0.51333517,0.64146584,2.6141462,-2.659992,-0.39094839,0.76301336,2.660027,-2.377732,-0.3612237,0.88373071,2.8947248,25.045313,3,0.13043478,11,39,1,23,2,4,0.17391305,27,0,14.819627,13.285121,9.6627722,10.828063,10.202708,8.0773926,4.4838157,5.8745747,1,0,0.80126858,9,0,-0.82787472,-0.40461487,0.058939107,2.6357307,-0.89291918,-0.25316527,0.14200214,2.7324035,-0.50954735,-0.16530216,0.255988,2.9171076,15.879017,7.0507812,3.3471074,14.416512,6.3688869,3.0116258,4.3722448,3,0,1,0,3.6589999,-4.1572299,8.8113232,0,1,16,1,3,4,0,3.392,-3.392,1.5084181,-1.5084181,0.18818334,0.21021111,85.759758,38.388474,3.1459606,19.760618,0,14.708499,0,25.373297,82.786163,14.230966,0,0,13.566921,2.503756,0.89747941,0.46119201,0.053528883,0.10252056,0.53880799,0.048991684,269.44522,138.46111,16.070677,30.779177,161.76331,14.708499,0.44444445,0.80000001,3.392,-3.392,0.19428065,0.23879717,0.71585441,0.49802881,0.053528883,0.28414559,0.50197119,0.23061672,214.91696,149.5204,16.070677,85.307442,150.70401,69.236763,5,0,3,0.19428065,0.23879717,1,4.0357699,0,10.869778,34.862103,18.439579,7.7295513,54.252274,3.5006065,104.03193,3.9819686,88.865913,8.4958,34.862103,3.1243138,0,15.212127,0,141.33992,26.185041,105.8102,29.540001,0.48250595,5.523562,2.9770131,8.525032,300.2244,401.6481,13.566921,0,0,0,258.05652,17.212255,13.566921,321.828,867,33,110,0.11083997,0.15121046,0.0,0,0,1 261,Clc1ccccc1[C@]12OCCN1CC(=O)Nc1c2cc(Cl)cc1,Cloxazolam,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.419102,0,0,2,2,3,0,12,0,37,1,4,23,17,63.959938,1.728647,0,0,17,2,0,14,0,2,2,0,0,1.7427512,-2.5080433,-0.59541887,0.58293951,2.6893518,-2.6411829,-0.45922434,0.84701103,2.6767206,-2.2511685,-0.36547726,0.88296884,2.9476779,21.658897,1,0.03846154,12,40,1,26,2,1,0.03846154,27,0,16.026733,13.694269,9.6627722,11.03517,11.109028,8.1058168,4.9189377,6.6017551,1,0,0.8391822,8,0,-0.8100422,-0.4039278,0.065164395,2.7635331,-1.0085932,-0.31399295,0.21559173,2.8402843,-0.51447505,-0.18369304,0.26945606,3.0437121,16.467455,6.3786983,2.7085257,14.114648,5.4268503,2.2914093,3.3303514,4,1,1,0,4.1399999,-5.1911802,9.0155611,0,1,22,1,4,1,0,4.178,-4.1789999,1.6972656,-1.6972656,0.14106384,0.20568942,41.879219,75.062866,0,8.6190128,12.949531,0,0,49.019615,95.928604,0,0,0,13.566921,2.6406472,0.9027015,0.53778392,0.054085366,0.097298518,0.46221605,0.043213155,270.50931,161.15579,16.207567,29.157099,138.51064,12.949531,0.5,1,4.178,-4.1789999,0.20033509,0.19382627,0.73599958,0.55252391,0.054085366,0.26400042,0.44747606,0.20991504,220.55437,165.57288,16.207567,79.112053,134.09355,62.904488,4,1,4,0.20033509,0.19382627,1,3.7902999,0,26.393848,34.862103,57.805416,6.37115,0,7.0012131,123.50229,0,81.054039,8.9955702,34.862103,3.1243138,0,13.372363,20.767498,123.50229,63.064198,78.297287,41.57,0.46357921,5.7004399,2.7778742,8.8237152,299.66641,416.13965,16.070677,0,0,5.6825762,252.63696,12.949531,21.753254,349.21698,970,46,130,0.065652095,0.29187694,0.0,0,0,0 262,Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1,Cladribine ,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,35.687515,0,0,1,2,6,0,9,0,31,3,9,19,6,60.976727,1.9669912,0,0,10,1,0,12,0,5,3,0,0,1.6974989,-2.5101087,-0.67571294,0.76679647,2.7427754,-2.6638424,-0.69752365,0.58065736,2.7021601,-2.3102717,-0.45747334,0.86044711,2.9468114,20.734484,2,0.095238097,10,33,0,21,4,2,0.095238097,23,0,13.568549,10.526388,5.7236147,6.1627722,9.0965557,6.0757685,2.0580783,2.2247448,3,3,0.90640992,9,0,-0.81033474,-0.3982527,0.15128148,2.5458024,-1.3346961,-0.40406716,0.15213931,2.5534804,-0.52679408,-0.23235366,0.2667529,2.78339,13.959184,5.4131112,2.4921579,11.706012,4.4919887,2.051198,2.7675407,8,4,1,0,-0.34494001,-2.7030201,6.6300259,1,1,15,1,3,3,0,4.75,-4.7490001,2.3757727,-2.3757727,0.095192194,0.16515371,17.232086,41.183151,74.93132,11.190562,34.150116,0,0,29.581947,0,0,5.6825762,11.365152,6.6511192,18.038837,0.71918684,0.28527069,0.14421648,0.28081319,0.71472931,0.13659671,179.80165,71.319633,36.055107,70.205223,178.68724,34.150116,0.44444445,0.80000001,4.75,-4.7490001,0.16778947,0.18951358,0.41932383,0.28527069,0.16694616,0.58067614,0.71472931,0.41373003,104.83384,71.319633,41.737686,145.17303,178.68724,103.43535,5,1,3,0.16778947,0.18951358,1,-0.20190001,83.667641,52.25568,23.937187,20.926258,0,0,2.6429517,20.644976,24.908228,41.476562,6.6476002,10.999887,103.02613,0,21.620071,6.187367,68.551125,20.926258,39.148643,119.31,0.51875818,5.3923173,2.9747808,8.2067518,250.00687,315.18961,19.551485,0,0,17.742489,91.065506,73.62294,64.427818,285.69101,671,30,104,0.0083808675,0.088547148,0.0,0,0,0 263,Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)[C@@H]1F,Clofarabine,,,,,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,3/3,Zhu Fourches LiuZ_SIDER,Positive,1,35.577724,0,0,2,3,6,0,9,0,31,3,9,20,7,65.942528,2.1271784,0,0,10,1,1,11,0,5,3,0,0,1.7515098,-2.4914064,-0.68379772,0.76780587,2.7747557,-2.688319,-0.69898266,0.58066577,2.6472487,-2.3072052,-0.45741847,0.86046487,2.9505222,20.844276,2,0.090909094,10,33,0,22,4,2,0.090909094,23,0,14.438793,10.774596,5.5938582,6.0330157,9.5240755,6.1441565,1.9082483,2.0749149,4,3,0.95397609,9,0,-0.80265939,-0.41743934,0.15237506,2.5598891,-1.3346969,-0.44686207,0.15268831,2.5359352,-0.52492654,-0.23234895,0.26676965,2.7852161,14.917356,5.6528926,2.4934359,12.50582,4.6921945,2.0546758,2.9339871,8,4,1,0,-0.55093998,-2.82494,6.6974196,1,1,15,1,3,3,0,5.0900002,-5.0890002,2.6051702,-2.6051702,0.086810067,0.15061061,0,40.54361,70.440308,26.053759,34.150116,0,0,29.581947,0,0,5.6825762,23.273788,6.6511192,18.038837,0.6772458,0.32713449,0.18852483,0.32275423,0.67286551,0.13422941,172.3022,83.228264,47.963745,82.113861,171.18779,34.150116,0.44444445,0.80000001,5.0900002,-5.0890002,0.15658154,0.17685203,0.36109018,0.32713449,0.2108606,0.63890982,0.67286551,0.42804924,91.867142,83.228264,53.64632,162.54892,171.18779,108.9026,5,1,3,0.15658154,0.17685203,0.55000001,-0.25389999,83.667641,52.25568,34.283424,20.926258,0,0,2.6429517,20.644976,6.0398216,56.436676,6.6754999,10.999887,117.98624,0,31.966311,6.187367,49.682716,20.926258,39.148643,119.31,0.49991596,5.4594316,2.9699318,8.3672571,254.41606,318.33188,19.551485,0,0,17.742489,96.186493,73.62294,64.427818,303.681,753,34,110,0.03274576,0.081815988,0.0,0,0,1 264,Clc1nc(n(Cc2ccc(cc2)-c2ccccc2-c2nn[nH]n2)c1CO)CCCC,Losartan,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,5/7,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,63.638241,0,0,3,5,6,0,22,0,53,3,9,30,20,85.920586,1.6211432,0,0,22,1,0,23,0,6,1,0,0,1.3100702,-2.5792813,-0.61317658,0.6284675,2.5448997,-2.4651465,-0.50850284,0.68839467,2.6671848,-2.3360488,-0.46926352,0.84058213,2.7942753,29.523762,8,0.24242425,22,56,0,33,5,8,0.24242425,34,0,20.924074,17.471512,13.154336,14.811191,14.70704,10.354741,7.1664844,9.2146749,0,0,0.76286602,15,0,-0.83922309,-0.38021898,0.057041351,2.6687944,-0.96363866,-0.31038421,0.13057163,2.7974291,-0.52925545,-0.20530762,0.23413445,2.9540479,23.168043,11.227654,5.5067639,17.449299,8.367775,4.073596,4.8670602,7,2,1,0,5.4180002,-6.90762,11.891712,0,1,22,1,4,8,1,4.3959999,-4.3959999,2.1240759,-2.1240759,0.10089302,0.18307553,62.49065,72.83548,11.190562,9.0107584,30.133749,0,0,28.486435,155.07018,18.842079,7.6138182,5.6825762,0,7.7675405,0.89347023,0.54619801,0.032875419,0.10652976,0.45380199,0.073654346,365.53995,223.46262,13.450116,43.583866,185.66119,30.133749,0.46666667,0.875,4.3959999,-4.3959999,0.12875341,0.16082802,0.6894505,0.44480658,0.12747058,0.3105495,0.55519342,0.18307891,282.07062,181.98097,52.151249,127.05319,227.14285,74.901939,8,0,4,0.12875341,0.16082802,1,4.7995701,25.385227,68.551125,16.540485,0,8.2702427,18.868406,3.0717793,153.03012,37.736813,111.84049,11.63335,0,93.936348,16.540485,11.342022,11.884645,237.11653,0,72.474655,92.510002,0.37824166,6.044394,3.6918509,9.5100803,409.12381,554.38306,28.263119,0,0,0,290.77551,31.391884,64.410583,422.91998,2665,46,156,0.17542543,0.60459954,0.9,4,4,1 265,Clc1sc(cc1)C(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(N2CCOCC2=O)cc1,Rivaroxaban,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,57.832275,0,0,2,3,4,0,11,0,47,1,5,29,18,88.931877,1.8921676,0,0,19,1,0,18,0,3,5,0,1,1.2016723,-2.5775592,-0.61097699,0.6573835,2.6421652,-2.7356489,-0.49771142,0.74905109,2.5055678,-2.3024807,-0.40775761,0.82340801,2.8922091,33.703728,5,0.15625,11,50,3,32,4,6,0.1875,36,0,20.380104,16.871292,11.076985,12.396976,14.00804,10.203777,4.6521006,6.0075679,1,0,0.85762757,17,0,-0.82965761,-0.43265316,0.086088747,2.6168795,-1.1614279,-0.35023156,0.16309789,2.6338186,-0.51394719,-0.19708437,0.25479713,2.8932674,22.203125,10.08,5.4375181,18.328346,8.2607079,4.4323406,5.2208657,8,1,1,0,1.626,-4.88691,10.978176,0,1,22,1,4,6,0,5.533,-5.533,2.7507968,-2.7507968,0.13381629,0.13399744,39.783752,100.65518,19.856222,28.379631,12.949531,12.949531,19.199511,59.700024,54.091755,0,0,13.566921,29.637598,2.6406472,0.76883233,0.40577725,0.11653271,0.23116766,0.59422278,0.11463495,302.46655,159.63695,45.845165,90.943741,233.77336,45.098572,0.47058824,0.8888889,5.533,-5.533,0.14097235,0.13193566,0.5578478,0.43949473,0.11653271,0.44215223,0.56050527,0.32561952,219.46306,172.90175,45.845165,173.94724,220.50854,128.10208,9,0,4,0.14097235,0.13193566,1,2.5199001,24.259378,17.834204,52.330643,97.171249,25.220617,0,1.6734328,105.85911,0,99.80204,10.88912,93.586426,0,24.259378,9.5004835,5.513495,105.85911,115.00546,70.426331,88.18,0.38828552,6,3.8423753,9.3793917,393.41031,508.2486,43.204517,0,0,5.6825762,281.74704,47.602329,48.887096,435.888,2633,43,154,0.018923307,0.27298966,0.7,1,1,1 266,Clc1sc2c(S(=O)(=O)N(C)C(C(=O)Nc3ncccc3)=C2O)c1,Lornoxicam,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,44.035931,0,0,2,3,5,0,11,0,33,2,7,23,13,70.385124,2.1328824,0,0,13,1,0,10,0,3,4,0,2,1.7493771,-2.482703,-0.56679332,0.68584394,2.51739,-2.5766389,-0.46644723,0.76546031,2.5078516,-2.1528225,-0.36813542,0.84783763,2.8656626,25.02607,2,0.079999998,11,35,2,25,2,3,0.12,22,0,16.775656,14.03652,7.3867512,8.5769854,10.819405,8.8981686,2.8660254,4.0580783,0,0,0.95190316,11,0,-0.78820509,-0.43689403,0.10247031,2.475527,-0.99779671,-0.42066893,0.18289056,2.5195823,-0.48316541,-0.18995517,0.27327076,2.7885609,17.811199,6.7188368,3.2544379,16.381308,6.1548715,2.9722931,4.3836889,7,2,1,0,1.327,-3.5680599,8.810132,0,1,16,1,3,2,0,5.1209998,-5.1209998,2.0173142,-2.0173142,0.13979794,0.1784271,46.14349,52.924507,11.190562,28.379631,10.324173,17.134132,0,47.748497,41.836849,0,0,37.6991,13.566921,7.9044313,0.72485906,0.47246218,0.18793082,0.27514094,0.52753782,0.087210119,228.22354,148.7558,59.170452,86.628754,166.0965,27.458305,0.45454547,0.83333331,5.1209998,-5.1209998,0.29310682,0.13376294,0.54804975,0.52691954,0.18793082,0.45195028,0.47308043,0.26401946,172.55472,165.90184,59.170452,142.29758,148.95045,83.127129,6,0,3,0.29310682,0.13376294,1,2.2959001,0,89.745316,30.502958,25.385227,1.3584013,37.20467,1.6734328,93.030525,0,72.75425,8.6693296,72.033905,18.30409,26.935961,5.7885818,25.582098,87.787094,5.2587838,109.96426,99.599998,0.45137304,5.643856,3.160224,8.7701368,314.85229,390.61221,51.266022,0,0,5.6825762,196.7986,34.245701,70.515518,371.82501,1115,41,126,0.15674475,0.22521763,0.0,0,0,1 267,FC(F)(F)C(=O)NC1CC(OC(C)C1O)OC1c2c(C[C@](O)(C1)C(=O)COC(=O)CCCC)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O,Valrubicin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,97.04155,0,0,3,5,12,0,12,0,87,5,17,51,31,148.58444,1.7078671,0,0,34,0,3,36,0,1,13,0,0,1.4482332,-2.7526395,-0.53437221,0.56081998,2.7816019,-2.891516,-0.4943881,0.5375827,2.7511399,-2.5284555,-0.36792606,0.71366346,2.9964352,56.078453,10,0.18181819,12,91,5,55,5,13,0.23636363,74,0,37.576256,27.665531,20.56855,22.040724,23.926796,16.079571,10.976328,12.834901,6,5,0.85342133,18,0,-0.82067072,-0.44260409,0.070343971,3.1412692,-1.1635724,-0.34326366,0.09032961,3.1613894,-0.52850479,-0.21415086,0.17349514,3.3760958,42.148762,17.013889,8.7107754,34.156532,13.726932,7.0060563,9.1934185,14,5,0,2,3.2607601,-7.2440801,16.959351,0,1,27,0,5,13,4,9.6739998,-9.6750002,5.3973103,-5.3973103,0.087380558,0.071739025,140.99693,100.40701,19.856222,45.149479,41.296692,14.708499,21.995033,41.912434,51.958797,0,35.725906,0,67.834602,41.222076,0.69977885,0.38303277,0.17503296,0.30022115,0.6169672,0.1251882,436.00681,238.65382,109.05668,187.0569,384.40988,78.000221,0.5,1,9.6739998,-9.6750002,0.11174282,0.075452194,0.47719312,0.2984677,0.23237205,0.52280688,0.7015323,0.29043484,297.32172,185.96439,144.78259,325.74197,437.0993,180.9594,9,1,5,0.11174282,0.075452194,0.68627453,2.5576701,130.55154,37.826595,130.03209,20.926258,66.837883,54.252274,0,52.929554,100.81068,127.26266,16.52739,152.31075,157.42113,25.770267,66.758156,0,166.13998,50.99334,102.0359,215.22,0.2527014,6.7813597,3.9496593,11.100365,623.06372,847.93988,75.345871,0,0,5.6825762,374.28357,70.245842,135.29613,723.64996,9714,100,278,0.28155985,0.70518994,0.8,3,4,0 268,FC(F)(F)C(OCF)C(F)(F)F,Sevoflurane,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,,,,,,I ,0,Rodgers,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,13.741379,1,1,0,0,1,0,0,0,15,0,1,12,11,26.196987,1.7464658,0,0,4,0,7,3,0,0,1,0,0,4.4513702,-2.3642271,-0.16755997,-0.005394388,2.6970952,-2.587337,0.096941441,0.42019999,2.4605942,-2.2866192,0.10642408,0.1108,2.7261744,13.616621,2,0.18181819,0,14,0,11,5,4,0.36363637,14,0,9.9915638,5.3384566,2.284457,2.284457,5.1927052,2.5028822,0.57735026,0.57735026,0,0,1.386658,5,0,-0.71899372,-0.32755995,-0.16217215,2.0748818,-0.89495111,-0.080512591,0.26019999,2.0063372,-0.51634252,-0.067271501,-0.049199998,2.1473622,12,3.8062284,4,10.736904,3.3682404,3.5091243,3.0137062,1,0,1,0,2.07952,-1.92835,2.306304,0,1,0,1,0,2,0,2.9400001,-2.9400001,1.5525285,-1.5525285,0.27325094,0.21180074,0,12.796158,0,21.763599,0,4.9049287,18.091003,0,0,0,71.451813,11.908636,0,2.503756,0.73916924,0.59869105,0.10049088,0.26083079,0.40130895,0.16033991,106.01157,85.864204,14.412392,37.408325,57.555691,22.995934,0.40000001,0.66666669,2.9400001,-2.9400001,0.34693879,0.19047619,0.089221641,0.59869105,0.59869105,0.91077834,0.40130895,0.31208733,12.796158,85.864204,85.864204,130.62373,57.555691,44.759533,3,1,0,0.34693879,0.19047619,1,2.4231999,0,15.519032,17.468536,26.861702,0,0,0,0,0,104.72079,2.2958,10.999887,104.72079,15.519032,6.4686494,0,0,26.861702,0,9.2299995,0.61674827,4.4594316,2.2392333,6.9004335,143.41989,144.2699,2.503756,0,0,0,138.78075,0,2.503756,200.05299,188,15,56,0.35587582,0.0074121011,0.0,0,0,1 269,FC(F)(F)C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O,Trifluridine ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,32.815723,0,0,1,2,5,0,0,0,31,3,8,20,10,63.942528,2.0626621,0,0,10,0,3,11,0,2,5,0,0,2.0806248,-2.5216177,-0.51396161,0.56614792,2.7570229,-2.6769238,-0.54950148,0.58038962,2.6411207,-2.3166115,-0.38593164,0.64473408,2.9648836,22.106277,2,0.095238097,0,32,3,21,4,3,0.14285715,29,0,15.076985,9.9238939,5.7236147,6.085422,9.2354002,5.6077843,2.3467534,2.588335,3,3,0.99338233,9,0,-0.80097163,-0.43515429,0.10775463,2.5663168,-1.1699582,-0.43474784,0.1650205,2.4792695,-0.52690536,-0.229252,0.15960203,2.7736318,16.371881,6.0117188,3.4425001,13.116235,4.7559733,2.6983957,3.1190228,7,3,1,0,-1.15224,-1.36854,5.7925282,0,1,11,1,2,3,0,5.204,-5.204,2.6879656,-2.6879656,0.15764578,0.14597197,33.978001,45.44854,16.509409,8.6190128,20.648346,12.949531,26.486044,0,0,0,35.725906,13.566921,13.703812,18.038837,0.57100332,0.32984915,0.18442938,0.42899671,0.67015088,0.24456732,140.28087,81.035477,45.30957,105.39349,164.63889,60.08392,0.44444445,0.80000001,5.204,-5.204,0.22252114,0.13066871,0.25146645,0.40700191,0.32984915,0.74853355,0.59299809,0.41868442,61.778858,99.989929,81.035477,183.89551,145.68443,102.86002,5,0,2,0.22252114,0.13066871,1,-0.5474,68.781204,20.97257,53.839226,20.926258,0,3.185575,0,17.214357,18.868406,68.742554,5.5886302,58.724319,98.775108,25.770267,22.162695,0,36.082764,31.014997,0,99.099998,0.48464775,5.3923173,3.0048459,8.3673525,245.67436,298.17419,29.637598,0,0,5.6825762,122.06346,43.339603,62.454014,296.20099,775,32,106,0.061527144,0.055641759,0.0,0,0,0 270,FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCC1NCCCC1,Flecainide,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,4/7,LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,51.203861,0,0,3,4,4,0,6,0,48,2,6,28,22,89.888107,1.8726689,0,0,17,0,6,20,0,2,3,0,0,1.9158949,-2.7775674,-0.52629071,0.52424741,2.7051888,-2.8799148,-0.47683257,0.59053081,2.7257116,-2.5093691,-0.362849,0.66479027,2.9684591,35.192139,7,0.24137931,6,49,1,29,4,10,0.34482759,42,0,20.786245,14.75168,10.259149,10.957819,13.033607,8.5810356,5.0116372,5.8232632,1,1,0.90542859,13,0,-0.84335816,-0.37978727,0.026129251,2.6413703,-1.161651,-0.33014596,0.26019999,2.6636271,-0.52285421,-0.19867469,0.13790955,2.8797474,24.271107,10.857822,9.5804987,20.245401,8.9927111,7.8947363,6.5021801,5,2,1,0,3.38152,-4.31884,8.9499588,0,1,12,1,2,9,0,5.414,-5.4159999,2.8145132,-2.8145132,0.14682846,0.12450746,54.726761,57.514053,38.521599,8.6190128,0,12.949531,18.091003,67.359665,8.701313,0,71.451813,0,13.566921,5.2812943,0.8601706,0.4662807,0.052828237,0.13982941,0.5337193,0.087001167,306.89423,166.36101,18.848215,49.888752,190.42197,31.040535,0.46153846,0.85714287,5.414,-5.4159999,0.18840045,0.16617429,0.44500774,0.35614017,0.25309512,0.55499226,0.64385986,0.30189714,158.77118,127.06474,90.300026,198.01178,229.71823,107.71175,7,0,2,0.18840045,0.16617429,1,3.4407001,58.021278,20.777815,3.9819686,78.731674,27.047791,0,0,52.929554,56.605217,100.24754,8.7516899,23.862217,111.76045,51.540535,17.6544,0,109.53477,83.990456,0,59.59,0.38060221,5.8579812,3.561955,9.3376751,356.78296,457.62415,18.574432,0,0,5.6825762,294.93488,12.949531,29.939585,414.34598,2232,36,140,0.06476479,0.25864059,0.5,1,0,1 271,FC(F)(F)COc1ccccc1OCCN[C@@H](Cc1cc(c2N(CCc2c1)CCCO)C(=O)N)C,Silodosin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu LiuR,Positive,1,73.516373,0,0,3,4,5,0,12,0,67,3,8,35,27,112.82179,1.6839074,0,0,25,0,3,32,0,3,4,0,0,1.3903713,-2.6471407,-0.60125786,0.62173206,2.6153564,-2.7909672,-0.53386003,0.59061599,2.6171997,-2.3748953,-0.43095315,0.78167242,2.9096229,45.361626,13,0.35135135,12,69,1,37,6,14,0.37837839,56,0,25.424074,19.735828,15.405413,16.725405,16.674854,11.638173,7.7783093,9.4384718,1,0,0.77812761,20,0,-0.84408844,-0.39463198,0.063560233,2.824419,-1.370427,-0.36807007,0.15852191,2.8639619,-0.52176982,-0.21200068,0.16735569,3.0906467,29.554419,14.235294,9.3566246,24.213758,11.590904,7.5844307,8.0188389,7,4,1,0,2.8615,-4.8547802,12.783164,0,1,16,0,3,13,2,6.7199998,-6.7220001,3.2294562,-3.2294562,0.12796329,0.1223004,132.61995,68.344467,40.487347,17.238026,10.324173,12.949531,9.0455017,86.033409,36.764713,0,35.725906,0,13.566921,19.563063,0.86439985,0.39707625,0.068639986,0.13560018,0.60292375,0.066960186,417.21381,191.65401,33.129982,65.449188,291.009,32.319206,0.5,1,6.7199998,-6.7220001,0.15178572,0.13388872,0.55536485,0.30415091,0.14265831,0.44463518,0.69584906,0.30197686,268.05405,146.8024,68.855888,214.60895,335.86063,145.75305,10,0,3,0.15178572,0.13388872,0.62857145,3.0710399,101.41725,13.0183,3.9819686,118.09751,33.418941,37.736813,0,105.85911,18.868406,91.449959,12.72354,23.862217,92.265343,28.894581,24.025549,35.653934,162.46432,123.35629,33.326015,97.050003,0.32906306,6.2094536,4.0891924,9.9313126,482.66299,636.83899,18.574432,0,0,17.742489,380.47202,12.949531,55.566422,495.54199,4588,50,176,0.087597705,0.80508906,0.4,2,3,1 272,FC(F)(F)Oc1ccc(N\N=C(\C#N)/C#N)cc1,FCCP,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,27.806965,0,0,1,2,4,0,6,0,23,1,5,18,10,46.458115,2.0199182,0,0,10,0,3,5,0,4,1,0,0,2.2018895,-2.2341301,-0.60213941,0.53438115,2.3195655,-2.2030118,-0.51364201,0.59418863,2.3929343,-1.9701277,-0.32048431,0.792808,2.5288162,12.971035,3,0.16666667,6,23,1,18,2,6,0.33333334,14,2,13.596012,8.6931839,5.309401,6.4746914,8.4420013,4.4409895,2.3213673,3.4494898,0,0,0.92897534,11,0,-0.77956754,-0.40770036,0.037869681,2.1090035,-0.91390532,-0.33311465,0.26019999,2.2579157,-0.48324925,-0.19849224,0.19040607,2.3917484,16.055555,7.5555553,6.6666665,10.291206,4.7019076,4.0584068,2.6882391,5,1,1,0,4.1897602,-3.4818799,5.6628103,0,1,7,1,1,5,0,4.046,-4.0469999,1.5557871,-1.5557871,0.34019047,0.16346382,6.6995511,25.520063,40.59901,8.6190128,6.6995511,0,15.295482,49.019615,0,35.725906,48.781372,0,2.503756,0,0.89769292,0.56806463,0.010455698,0.10230706,0.43193534,0.091851361,214.96454,136.03065,2.503756,24.498789,103.43267,21.995033,0.45454547,0.83333331,4.046,-4.0469999,0.32130501,0.13763282,0.33925542,0.56806463,0.3633585,0.66074461,0.43193534,0.29738608,81.239227,136.03065,87.01104,158.22409,103.43267,71.213058,6,1,1,0.32130501,0.13763282,1,2.4002681,10.999887,30.462345,0,95.322205,0,16.663008,0,70.572739,0,52.880516,5.5408702,0,134.66194,9.8173695,38.446922,20.644976,70.572739,2.7567475,0,81.199997,0.50325835,5.1699252,3.3224082,7.9911418,239.46332,273.60361,47.409775,0,0,9.4210396,129.41344,47.298565,56.830814,254.17099,724,21,84,0.14444926,0.036518764,0.2,0,0,1 273,FC(F)(F)c1c2nccc(Nc3ccccc3C(OC[C@@H](O)CO)=O)c2ccc1,Floctafenine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,53.614483,0,0,3,4,4,0,16,0,46,3,7,29,22,83.403534,1.8131202,0,0,20,0,3,17,0,2,4,0,0,1.6354393,-2.5029452,-0.54218113,0.60841024,2.5403242,-2.6707757,-0.56626999,0.68843997,2.4897103,-2.2933333,-0.4028255,0.75478756,2.7390921,27.04752,6,0.19354838,17,48,1,31,5,8,0.25806451,30,0,21.018297,14.979747,11.187716,12.896976,13.80788,8.5799751,5.7598724,7.8130798,1,0,0.84040308,14,0,-0.7983681,-0.40601864,0.11487546,2.5611095,-0.9393875,-0.32677555,0.23592412,2.6903815,-0.52286708,-0.21734534,0.16724673,2.8553426,23.658689,10.543388,6.0357141,17.730734,7.8143702,4.4369111,4.7777419,6,3,1,0,3.0927601,-4.6269398,10.072357,0,1,17,1,3,6,0,5.9439998,-5.9439998,2.7523513,-2.7523513,0.15237498,0.14256442,32.353558,100.73462,13.523942,0,20.648346,14.708499,9.0455017,49.019615,49.019615,0,35.725906,0,19.386389,18.038837,0.77408481,0.47263414,0.10332613,0.22591518,0.52736586,0.12258905,280.37726,171.19037,37.425224,81.827568,191.01447,44.402348,0.5,1,5.9439998,-5.9439998,0.19582772,0.11440108,0.53705877,0.4787316,0.20196067,0.46294126,0.52126837,0.26098058,194.52527,173.3989,73.151131,167.67955,188.80592,94.528427,7,0,3,0.19582772,0.11440108,1,3.8187001,50.770454,42.541744,17.468536,41.852516,30.233366,0,7.7595162,163.07693,0,50.393833,9.9961796,34.862103,112.43633,7.7595162,12.839799,28.241346,158.35983,49.59798,0,91.68,0.3796615,5.9541965,3.5840106,9.4296865,362.20483,483.52988,19.249496,0,0,5.6825762,270.83862,17.212255,52.065914,406.35999,2310,47,150,0.22580422,0.81557238,0.4,0,0,0 274,FC(F)(F)c1cc(N2C(=O)C(NC2=O)(C)C)ccc1[N+](=O)[O-],Nilutamide,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,35.96693,0,0,1,1,2,0,6,0,32,1,3,22,14,66.251396,2.0703561,0,0,12,0,3,10,0,3,4,0,0,2.1892169,-2.518631,-0.36860636,0.36258271,2.6591768,-2.6716807,-0.16803654,0.51132208,2.5526114,-2.2866294,-0.13437775,0.54685336,2.9197905,20.353069,2,0.086956523,6,33,3,23,4,3,0.13043478,24,0,16.869879,11.393365,7.2320509,8.0080719,9.9482126,5.9728045,3.2380338,4.0436769,0,0,0.9571476,9,0,-0.80127972,-0.42942932,-0.036752656,2.5382628,-1.169764,-0.28793553,0.25290677,2.5561204,-0.51091927,-0.1445777,0.15999849,2.781188,18.340265,6.1358657,3.5916824,13.153396,4.3248353,2.4998176,2.5857396,7,1,1,0,2.31076,-4.35955,6.7006598,0,1,11,1,2,2,0,4.7610002,-4.7610002,2.2014265,-2.2014265,0.19246842,0.1471189,37.847221,23.523743,2.2085397,8.6190128,0,19.649082,26.486044,62.005161,0,0,35.725906,13.566921,47.497971,0.13689101,0.61287457,0.57321334,0.2207327,0.38712543,0.42678666,0.16639273,169.92958,158.93285,61.201782,107.33691,118.33364,46.135128,0.44444445,0.80000001,4.7610002,-4.7610002,0.24448645,0.15332913,0.46257368,0.49014556,0.34958312,0.53742629,0.50985444,0.18784319,128.25618,135.90094,96.927689,149.01031,141.36555,52.082623,5,0,2,0.24448645,0.15332913,1,2.7599001,21.135065,17.174356,23.862217,50.935009,3.185575,0,7.7595162,52.929554,0,140.90808,6.8312101,54.810047,44.880341,79.82959,3.185575,5.513495,52.929554,10.088739,66.652031,95.230003,0.4530769,5.523562,3.0203338,8.6551371,277.26648,331.42535,27.133842,0,0,5.6825762,170.64948,64.321121,32.816418,317.22299,974,38,120,0.047772534,0.084449969,0.0,0,0,1 275,FC(F)(F)c1cc(NC(=O)C(C)C)ccc1[N+](=O)[O-],Flutamide,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,32.971722,0,0,1,1,1,0,6,0,30,1,2,19,14,59.589447,1.9863149,0,0,11,0,3,11,0,2,3,0,0,2.7010489,-2.5122862,-0.3638106,0.38841543,2.5259264,-2.5209591,-0.25236604,0.45770839,2.5675063,-2.2743597,-0.16820414,0.55819654,2.7721379,18.508278,3,0.15789473,6,30,2,19,4,5,0.2631579,22,0,14.792529,10.115252,6.809401,7.5080719,8.6249161,5.2912354,3.4314096,4.2430353,0,0,0.91518998,9,0,-0.81318027,-0.4171949,0.0018644637,2.3895471,-1.0000378,-0.20426667,0.23703803,2.4795344,-0.51935726,-0.15201841,0.15300751,2.6249335,17.052631,6.6352043,4.7950053,12.580356,4.8050504,3.4222739,3.1815393,5,1,1,0,2.9467599,-3.84465,6.1051521,0,1,6,1,1,3,0,3.7709999,-3.7709999,1.7723529,-1.7723529,0.23906347,0.18388481,48.812157,16.824192,2.2085397,8.6190128,12.949531,6.6995511,9.0455017,24.509808,37.495354,0,35.725906,0,47.497971,0.13689101,0.69532132,0.58024657,0.19014059,0.30467865,0.41975343,0.11453807,174.19498,145.36594,47.634861,76.329445,105.15849,28.694584,0.44444445,0.80000001,3.7709999,-3.7709999,0.30867144,0.15115353,0.52897668,0.48831177,0.33274508,0.47102335,0.51168823,0.13827826,132.52158,122.33401,83.360764,118.00285,128.1904,34.642078,5,0,1,0.30867144,0.15115353,1,3.5195999,0,30.35515,23.862217,50.935009,7.5963712,0,7.7595162,52.929554,0,117.04587,6.1683102,30.947832,44.880341,63.10532,3.185575,23.524246,52.929554,5.2587838,66.652031,74.919998,0.48546076,5.2479277,3.0200377,8.21175,250.52441,301.81055,13.566921,0,0,5.6825762,172.858,46.880581,19.249496,276.21399,706,28,94,0.077773787,0.051264964,0.0,0,0,1 276,FC(F)(F)c1cc(NC(=O)c2cc(Nc3nc(ccn3)-c3cccnc3)c(cc2)C)cc(-n2cc(nc2)C)c1,Nilotinib,1,Zhu LD,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,2/2,Zhu LiuR,Positive,1,74.122444,0,0,3,4,5,0,29,0,61,2,7,39,28,104.65517,1.7156585,0,0,28,0,3,22,0,7,1,0,0,1.1520803,-2.343488,-0.58093035,0.65408969,2.3768482,-2.3143172,-0.49226642,0.68757725,2.4910841,-2.0255713,-0.43578905,0.82435888,2.6528728,37.197556,6,0.13953489,29,65,1,43,2,8,0.18604651,35,0,27.570339,20.861113,16.082903,18.750347,18.652018,11.813084,7.3747854,10.158852,0,0,0.7923407,19,0,-0.83300394,-0.38052246,0.079631478,2.6274362,-0.99316311,-0.31497341,0.2193535,2.7469978,-0.48013121,-0.19984017,0.24148309,2.9255989,30.457544,13.533298,8.0946741,20.724213,9.1074591,5.4043889,4.8396134,8,2,0,2,4.33676,-7.4693298,14.133327,0,1,29,0,5,6,3,7.125,-7.125,2.9696498,-2.9696498,0.14060526,0.10845247,117.09171,71.057663,34.121326,8.6190128,15.681574,12.949531,9.0455017,137.74313,12.254904,0,35.725906,17.18462,19.249496,0.13689101,0.8487401,0.45286715,0.074503757,0.15125988,0.54713285,0.07675612,416.61365,222.29494,36.571007,74.247612,268.56631,37.676609,0.47368422,0.89999998,7.125,-7.125,0.16336842,0.087017544,0.69307619,0.42874354,0.18140122,0.30692381,0.57125646,0.1255226,340.20425,210.4536,89.042831,150.65701,280.40765,61.614185,10,0,5,0.16336842,0.087017544,1,6.6673398,0,110.3215,0,0,36.17569,0,7.7595162,253.13069,0,118.94495,14.10979,23.862217,113.92155,7.7595162,12.313473,52.13316,244.43161,5.2587838,66.652031,97.620003,0.31356117,6.4262648,4.0113072,10.27428,490.86127,668.30591,36.297226,0,0,11.365152,369.39468,53.421623,47.662376,529.526,5525,61,210,0.9215228,0.81701761,1.0,4,4,1 277,FC(F)(F)c1cc(Nc2ncccc2C(OCCN2CCOCC2)=O)ccc1,Morniflumate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,54.152859,0,0,3,4,4,0,12,0,48,1,5,28,20,86.664352,1.8055073,0,0,19,0,3,20,0,3,3,0,0,1.4592085,-2.7162979,-0.48492095,0.56274998,2.6425717,-2.8358362,-0.39323708,0.66594541,2.5232973,-2.4511149,-0.34078854,0.70759207,2.895664,34.223141,6,0.2,12,50,1,30,3,8,0.26666668,37,0,19.984917,15.037158,11.284093,12.57914,13.431671,8.798418,5.0267091,6.4965835,0,0,0.81957167,15,0,-0.84334052,-0.36941662,0.050689001,2.5591748,-0.96266031,-0.25970057,0.23000847,2.5982554,-0.51584971,-0.17706144,0.15520838,2.8132124,22.68,10.857822,7.038734,17.892487,8.4857912,5.4643664,5.4225678,6,1,1,0,2.81476,-3.6859701,9.8534784,0,1,18,1,3,8,0,5.6539998,-5.6539998,2.4971945,-2.4971945,0.16717538,0.15106653,88.614754,104.72098,19.809576,0,0,14.708499,9.0455017,49.019615,24.509808,0,35.725906,5.8194671,13.566921,5.0075121,0.87006319,0.36067942,0.065831862,0.12993683,0.63932061,0.064104967,322.40063,133.64923,24.3939,48.1479,236.89931,23.754002,0.46666667,0.875,5.6539998,-5.6539998,0.20587195,0.1432614,0.49233577,0.36663961,0.16224542,0.5076642,0.63336039,0.34541878,182.43431,135.85777,60.119808,188.11424,234.69077,127.99443,8,0,3,0.20587195,0.1432614,1,3.6445,0,45.666058,21.999775,118.09751,30.233366,0,7.7595162,123.07346,0,49.965008,9.66222,45.861992,64.790184,7.7595162,6.37115,23.095419,123.07346,125.84297,0,63.689999,0.38983503,5.9068904,3.712471,9.3057432,370.54855,482.42395,21.753254,0,0,5.6825762,298.11246,28.402819,27.435829,395.38098,2308,40,142,0.32581925,0.42428684,0.5,0,0,0 278,FC(F)(F)c1cc(OCC(O)\C=C\C2C(C\C=C/CCCC(OC(C)C)=O)C(O)CC2O)ccc1,Travoprost,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,75.580757,0,0,3,4,5,0,6,0,70,3,8,35,28,107.04881,1.5292687,0,0,26,0,3,35,0,0,6,0,0,1.6543956,-2.6249325,-0.56648213,0.61362481,2.8128915,-2.6191542,-0.52832991,0.61391002,2.8035605,-2.3797634,-0.43502784,0.7501716,3.044024,46.661243,12,0.33333334,6,71,3,36,5,14,0.3888889,62,0,26.009861,20.025824,16.325544,17.595648,16.468252,11.840737,9.3624439,10.934107,5,5,0.77097386,21,0,-0.79982144,-0.35930941,0.072262719,2.8494537,-0.93220502,-0.33096531,0.15124883,2.8940527,-0.5346151,-0.21190877,0.17604057,3.0758936,31.219135,15.421075,11.509421,26.618708,13.084132,9.7305651,9.9509344,6,3,1,1,4.0027599,-4.9297199,12.742577,0,1,13,0,2,13,3,6.3179998,-6.3189998,3.2411191,-3.2411191,0.12881358,0.1207598,94.179573,104.95347,0,0,30.972517,14.708499,9.0455017,100.36401,61.274521,0,35.725906,0,13.566921,28.310133,0.80408973,0.4851774,0.084925905,0.19591029,0.5148226,0.11098439,396.49747,239.24149,41.877052,96.603577,253.85956,54.726521,0.47619048,0.90909094,6.3179998,-6.3189998,0.18423551,0.10761196,0.56211793,0.36067805,0.25678828,0.43788207,0.63932192,0.18109377,277.18094,177.85074,126.62257,215.9201,315.25034,89.297531,11,0,2,0.18423551,0.10761196,0.45714286,4.7389002,87.155563,7.7454643,60.736702,20.926258,12.007167,0,7.7595162,141.14548,94.342026,116.77579,12.46494,34.862103,132.0359,16.581108,34.3036,0,235.4875,28.671722,66.652031,96.220001,0.32256484,6.1699252,4.2004662,9.9263296,493.10104,649.24902,16.070677,0,0,0,380.07544,17.212255,56.771439,500.55399,4909,47,170,0.8420437,0.82134628,0.5,3,4,0 279,FC(F)(F)c1cc(ccc1)CCCNC(C)c1c2c(ccc1)cccc2,Cinacalcet,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,56.160446,0,0,2,3,1,0,16,0,48,1,2,26,25,67.108322,1.39809,0,0,22,0,3,22,0,1,0,0,0,1.366511,-2.6353991,-0.5681662,0.62504113,2.5574062,-2.6740873,-0.4762753,0.72033709,2.6172135,-2.3587132,-0.43720922,0.76519138,2.8319886,28.319553,6,0.21428572,17,50,0,28,7,7,0.25,33,0,18.570704,14.683417,13.049523,14.863597,12.448508,8.8214884,7.6123133,10.04026,1,1,0.73219097,14,0,-0.84453934,-0.36651191,0.071842052,2.657886,-1.1205953,-0.24714966,0.21271044,2.7856948,-0.5198611,-0.20198885,0.1707672,2.9381273,20.727041,9.4674559,5.75,15.665524,7.0695004,4.2565746,4.2595167,1,1,1,1,6.6587601,-6.41816,10.046457,0,1,17,1,3,6,1,4.0019999,-4.0019999,1.637601,-1.637601,0.2549029,0.18900479,41.534435,53.393173,8.6190128,0,0,0,9.0455017,70.431694,122.54904,0,35.725906,0,0,0.13689101,0.9731065,0.67023909,0.00040092767,0.02689348,0.32976088,0.026492553,332.25327,228.84352,0.13689101,9.1823931,112.59212,9.0455017,0.5,1,4.0019999,-4.0019999,0.29085457,0.22488755,0.79537696,0.51925558,0.10503531,0.20462303,0.48074445,0.099587724,271.57004,177.29236,35.862797,69.865601,164.1433,34.0028,7,0,3,0.29085457,0.22488755,1,6.5489702,18.01075,0,0,18.439579,9.5567245,18.868406,7.7595162,199.22096,22.850374,78.206352,10.03587,0,44.880341,25.770267,13.538693,5.1459289,231.81184,18.439579,33.326015,12.03,0.41210872,5.8073549,3.6647484,9.0671911,341.43564,488.14996,0,0,0,0,317.73206,0,5.6825762,357.41898,1958,39,134,0.9391613,0.83352441,1.0,2,0,0 280,FC(F)(F)c1cc(ccc1)C[C@@H](NCC)C,Fenfluramine,0,Zhu LD,1,Fourches,,,,,,,,,,,,,,I,0,Rodgers,,,,1/3,Zhu Fourches Rodgers,Negative,0,34.559689,0,0,1,2,1,0,6,0,32,1,2,16,15,48.225563,1.5070488,0,0,12,0,3,16,0,1,0,0,0,2.3983953,-2.6475723,-0.38561302,0.3881312,2.5637274,-2.7607374,-0.27556077,0.53398067,2.5510147,-2.3709493,-0.22666079,0.51291394,2.8343377,21.760311,4,0.25,6,32,0,16,6,5,0.3125,26,0,12.181798,9.4348583,7.8009648,8.4746914,7.4308701,5.3268013,4.1176257,5.0226221,1,0,0.76790363,9,0,-0.85099548,-0.34520048,0.0070003141,2.4547694,-1.1528993,-0.19520533,0.21479674,2.5263612,-0.51889372,-0.15135905,0.089263454,2.7020729,14.0625,6.0743804,4.8166351,11.589436,4.936523,3.8733642,3.5757196,1,1,1,0,3.5497601,-2.89782,5.9204245,0,1,6,1,1,4,0,2.8080001,-2.8080001,1.1941161,-1.1941161,0.34957173,0.26250067,50.065208,19.270084,8.6190128,0,0,0,9.0455017,55.104759,55.51239,0,35.725906,0,0,0.13689101,0.96067154,0.62737751,0.00058630784,0.039328434,0.37262249,0.038742125,224.29736,146.47995,0.13689101,9.1823931,86.999802,9.0455017,0.44444445,0.80000001,2.8080001,-2.8080001,0.41452992,0.32051283,0.70076376,0.3824721,0.15360132,0.29923621,0.6175279,0.1456349,163.61415,89.299492,35.862797,69.865601,144.18025,34.0028,5,0,1,0.41452992,0.32051283,0,3.5573699,18.01075,0,3.9819686,18.439579,6.37115,18.868406,7.7595162,70.572739,0,111.53237,5.8403702,0,44.880341,25.770267,10.353119,0,89.441139,18.439579,66.652031,12.03,0.54356444,5,2.9915104,7.6851282,233.47975,301.15887,0,0,0,0,214.04692,0,5.6825762,231.26099,470,20,76,0.42637733,0.063602954,0.0,0,0,0 281,FC(F)(F)c1cc(ccc1)C[C@H](NCCOC(=O)c1ccccc1)C,Benfluorex,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.15086,0,0,2,3,2,0,12,0,45,1,3,25,21,73.229317,1.6273181,0,0,19,0,3,20,0,1,2,0,0,1.5809438,-2.6453793,-0.53905201,0.59853035,2.5762267,-2.7872963,-0.48333102,0.69451332,2.5459735,-2.3745849,-0.41159353,0.73528683,2.8407834,29.007139,7,0.26923078,12,46,1,26,6,9,0.34615386,33,0,18.286245,13.845213,11.394823,12.872033,11.859192,7.9773016,6.0712028,7.9653449,1,0,0.77667183,15,0,-0.84385556,-0.37151527,0.07112933,2.548291,-1.1536541,-0.25055179,0.18792492,2.5953078,-0.51862705,-0.20441636,0.16365276,2.7963738,21.301775,10.364081,7.6370807,16.386877,7.8794308,5.7550297,5.1647706,3,1,1,0,4.7657599,-4.7466798,9.2389565,0,1,12,1,2,7,0,4.5580001,-4.5580001,1.9832826,-1.9832826,0.21047392,0.15681669,52.669914,64.079079,8.6190128,0,0,14.708499,9.0455017,66.422241,73.529427,0,35.725906,0,13.566921,2.6406472,0.8828131,0.56270123,0.047528528,0.1171869,0.43729877,0.069658369,301.04556,191.88515,16.207567,39.961571,149.12201,23.754002,0.46666667,0.875,4.5580001,-4.5580001,0.25537518,0.19745502,0.66101569,0.48868385,0.15229438,0.33898431,0.51131612,0.18668991,225.41107,166.64468,51.933475,115.59607,174.36246,63.662594,8,0,2,0.25537518,0.19745502,0.44,4.3944702,18.01075,7.7454643,14.981856,39.365837,33.418941,18.868406,7.7595162,158.78867,0,78.206352,8.9454203,34.862103,44.880341,25.770267,13.538693,0,177.65706,47.111301,33.326015,38.330002,0.41335541,5.7004399,3.7587554,8.9432821,341.00714,452.40213,13.566921,0,0,0,287.94797,17.212255,19.249496,351.36798,1878,33,122,0.19811247,0.29480985,0.3,0,0,0 282,FC(F)(F)c1ccc(NC(=O)c2cnoc2C)cc1,Leflunomide,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,32.596138,0,0,1,1,2,0,11,0,28,1,3,19,13,54.302174,1.9393634,0,0,12,0,3,9,0,2,2,0,0,1.7698283,-2.2754724,-0.64289856,0.70306647,2.3613679,-2.2981751,-0.53807992,0.77915275,2.4740982,-1.9946483,-0.43144706,0.85431087,2.611659,16.981863,2,0.1,11,29,1,20,2,4,0.2,17,0,14.043606,9.7843552,6.8867512,7.9222851,8.876029,5.2760105,3.3600423,4.5739336,0,0,0.89615023,10,0,-0.80916595,-0.38168007,0.082515687,2.2832866,-0.99305302,-0.26386139,0.26019999,2.3888221,-0.48403811,-0.21605732,0.19305076,2.5535319,15.39,6.1854935,3.9861591,10.907081,4.2919698,2.7203469,2.4638348,4,1,1,0,2.2967601,-3.37116,6.2823677,0,1,11,1,2,2,0,3.4360001,-3.4360001,1.7064935,-1.7064935,0.24460834,0.21046296,19.495708,40.281384,10.667059,8.6190128,0,12.949531,9.0455017,67.767296,10.885262,0,35.725906,0,13.566921,6.0392504,0.82300586,0.5700435,0.083415315,0.17699414,0.42995653,0.09357883,193.44164,133.98463,19.606171,41.601204,101.0582,21.995033,0.5,1,3.4360001,-3.4360001,0.33876601,0.16589057,0.6131385,0.54506046,0.25661272,0.3868615,0.45493954,0.1302488,144.1138,128.11255,60.31498,90.929024,106.93027,30.614046,5,0,2,0.33876601,0.16589057,1,3.5656199,0,42.866131,0,0,35.682186,9.7341213,7.7595162,87.787094,0,80.963104,6.0754199,33.596336,64.476936,7.7595162,11.819971,20.767498,87.787094,5.2587838,33.326015,55.130001,0.5023343,5.321928,3.21401,8.1643715,235.04283,301.5231,24.452183,0,0,5.6825762,168.82997,27.31041,30.134758,270.20999,770,26,98,0.26919428,0.063655578,0.0,0,0,1 283,FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1,Fluoxetine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,8,1,,,,,,0,Ekins,A ,1,Rodgers,0,1,Chen,5/7,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers Chen,Positive,1,45.495274,0,0,2,3,2,0,12,0,40,1,3,22,20,63.576717,1.5894179,0,0,17,0,3,18,0,1,1,0,0,1.828146,-2.5973706,-0.64152062,0.68524039,2.55426,-2.6832395,-0.53807992,0.6948753,2.6236069,-2.3365104,-0.49986199,0.80878991,2.8064325,25.862726,6,0.26086956,12,41,0,23,6,7,0.30434781,29,0,16.001789,12.229858,10.187716,11.587576,10.50335,7.0393009,5.1789742,6.9797463,1,1,0.76878214,11,0,-0.85376763,-0.3816469,0.079471156,2.532371,-1.1525521,-0.26386139,0.19814764,2.6578126,-0.51753175,-0.21605732,0.19305076,2.7928607,18.340265,8.7408953,5.8641977,14.214485,6.6862388,4.443181,4.3200655,2,1,1,0,4.7567601,-4.2284198,8.2034378,0,1,12,1,2,6,1,3.9200001,-3.921,1.6530278,-1.6530278,0.25252023,0.20377158,29.857702,58.225849,8.6190128,0,0,0,9.0455017,96.360481,61.274521,0,35.725906,0,0,2.6406472,0.96127206,0.64955032,0.0087511195,0.038727965,0.35044971,0.029976847,290.06348,196.00156,2.6406472,11.68615,105.74806,9.0455017,0.45454547,0.83333331,3.9200001,-3.921,0.29693878,0.22953328,0.67732513,0.50730062,0.12714699,0.32267484,0.49269938,0.19552787,204.38261,153.07777,38.366554,97.367012,148.67186,59.000458,6,0,2,0.29693878,0.22953328,1,4.842,29.010639,0,0,18.439579,6.37115,32.897186,7.7595162,158.78867,25.337055,50.123768,8.0026703,0,55.880226,25.770267,18.083227,0,177.65706,18.439579,32.897186,21.26,0.4530769,5.523562,3.3491058,8.6178093,301.74963,402.36496,2.503756,0,0,0,278.38943,0,8.1863317,309.33099,1148,30,108,0.089397274,0.34842765,0.0,0,0,1 284,FC(F)(F)c1ccc(cc1)/C(=N/OCCN)/CCCCOC,Fluvoxamine,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,45.877651,0,0,2,3,3,0,6,0,43,1,4,22,17,73.732475,1.7147087,0,0,15,0,3,21,0,2,2,0,0,2.4181554,-2.5941327,-0.3767643,0.37260735,2.5651147,-2.6892684,-0.3424508,0.43591306,2.6544309,-2.3503828,-0.16288504,0.59963602,2.814158,29.738346,9,0.40909091,6,43,1,22,7,10,0.45454547,36,0,16.424438,12.526996,9.552042,10.303119,10.485712,7.0418949,4.6749206,5.66325,0,0,0.79095304,12,0,-0.83080828,-0.34616885,-0.041709594,2.5044334,-1.3632065,-0.26386139,0.23353443,2.5885978,-0.52651674,-0.10494858,0.09057238,2.7579124,20.045454,10.714286,7.9084287,16.706554,8.8473148,6.4866333,6.7185516,4,2,1,0,3.2307601,-3.0933499,8.0322561,0,1,7,1,1,9,0,4.0440001,-4.0440001,1.8818218,-1.8818218,0.2218177,0.20351018,87.264366,70.778633,17.238026,0,0,0,9.0455017,52.822289,24.509808,10.885262,35.725906,5.9023595,0,9.1548758,0.92545402,0.42990685,0.046569675,0.074546002,0.57009315,0.027976325,299.22427,139.0005,15.057235,24.102737,184.32652,9.0455017,0.5,1,4.0440001,-4.0440001,0.28783384,0.24480712,0.49665806,0.34917143,0.19073075,0.50334197,0.65082854,0.31261119,160.58296,112.89656,61.668404,162.74405,210.43047,101.07565,6,1,1,0.28783384,0.24480712,0.22727273,3.513,32.897186,2.7567475,22.218651,60.292095,6.37115,54.78373,7.7595162,70.572739,56.605217,44.880341,7.8831401,22.218651,64.280205,7.7595162,6.37115,32.897186,127.17796,63.048843,35.383869,56.84,0.43949699,5.4594316,3.4383104,8.6168756,323.32703,402.47522,13.389018,0,0,0,259.92282,12.601911,31.131508,318.33899,1216,28,100,0.14861032,0.077681884,0.1,0,0,1 285,FC(F)(F)c1ccc(cc1NC(=O)C1CCC2C3C(CC[C@]12C)[C@@]1(C(NC(=O)C=C1)CC3)C)C(F)(F)F,Dutasteride,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,74.669792,0,0,2,2,2,0,6,0,67,2,4,37,31,111.32952,1.6616347,0,0,27,0,6,30,0,2,2,0,0,1.3106917,-2.9540305,-0.49398288,0.45297801,2.9655752,-2.9214649,-0.44151029,0.55971181,3.0360632,-2.6988468,-0.31508362,0.61411184,3.2189605,43.25021,2,0.048780486,6,71,3,41,2,5,0.12195122,62,0,26.965891,20.600428,16.516144,17.551678,17.142668,12.734371,10.153555,11.354974,7,5,0.83341527,16,0,-0.83459151,-0.37561819,0.033697195,3.3540187,-1.1625084,-0.31441092,0.22906731,3.4229362,-0.5386588,-0.22559078,0.13653453,3.5836327,28.525877,9.8240147,5.0254798,23.375431,8.0034208,4.076973,5.0563083,4,2,0,2,5.90452,-8.2869596,12.576688,0,1,26,0,5,2,3,5.619,-5.619,2.8922305,-2.8922305,0.144976,0.12064722,96.984451,36.708946,0,17.238026,25.899061,0,18.091003,101.22749,49.750259,0,71.451813,0,27.133842,0.27378201,0.83946872,0.56173652,0.061623584,0.1605313,0.43826348,0.098907717,373.36099,249.83719,27.407623,71.39769,194.92149,43.990067,0.5,1,5.619,-5.619,0.2071543,0.12991636,0.60543007,0.36997825,0.24983063,0.3945699,0.63002175,0.14473929,269.27029,164.55104,111.11434,175.48839,280.20764,64.374054,8,0,5,0.2071543,0.12991636,0.48648649,7.1991,18.01075,28.528318,51.706402,0,24.014334,0,15.519032,88.215919,113.21043,159.16946,12.42564,47.724434,89.760681,51.172966,10.353119,20.767498,201.42636,10.517568,66.652031,58.200001,0.32703882,6.3575521,3.7683153,10.130067,444.7587,634.18201,27.133842,0,0,11.365152,348.9035,25.899061,38.498993,528.53699,4248,74,216,0.32534325,0.48535478,0.9,4,3,0 286,FC(F)(\C=C\[C@@H]1[C@@H](C\C=C/CCCC(OC(C)C)=O)[C@@H](O)C[C@H]1O)COc1ccccc1,Tafluprost,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,71.79496,0,0,3,4,4,0,6,0,66,2,6,32,26,96.250229,1.4583368,0,0,25,0,2,34,0,0,5,0,0,1.6686938,-2.622303,-0.59391135,0.62978154,2.8136618,-2.6101069,-0.53350204,0.65492713,2.8038011,-2.3790679,-0.44337043,0.77932739,3.0439024,44.36504,12,0.36363637,6,67,3,33,5,13,0.39393941,58,0,23.562267,18.700645,15.825544,17.148054,15.176341,11.133519,9.1024075,10.719545,4,0,0.73804784,20,0,-0.79936409,-0.37800819,0.072294377,2.8315232,-0.91458195,-0.29444128,0.15323527,2.8782039,-0.53433889,-0.21271639,0.18016499,3.0534384,28.23875,14.411157,10.870471,23.843702,12.098504,9.089097,9.0147858,5,2,1,0,4.6219201,-4.7790499,12.099781,0,1,13,0,2,13,3,5.3039999,-5.3049998,2.7915025,-2.7915025,0.10405625,0.14021012,94.179573,82.88871,14.951293,0,20.648346,16.941696,0,100.36401,73.529427,0,23.817272,0,13.566921,20.542593,0.84461439,0.50239539,0.073921345,0.15538561,0.49760461,0.081464261,389.73029,231.82022,34.109512,71.699554,229.60962,37.590042,0.5,1,5.3039999,-5.3049998,0.15422323,0.12818097,0.62247235,0.36456448,0.23177175,0.37752765,0.63543552,0.1457559,287.22733,168.22092,106.9464,174.20251,293.20892,67.256119,10,0,2,0.15422323,0.12818097,0.625,4.6830001,61.77034,9.5695372,54.268051,20.926258,8.8215923,0,0,158.78867,94.342026,101.81568,11.84706,34.862103,91.690567,10.645665,24.649376,0,253.13069,28.671722,66.652031,75.989998,0.3448742,6.044394,4.0773125,9.6715393,461.42984,613.15533,16.070677,0,0,0,366.49591,17.212255,43.204517,452.53799,3749,41,154,0.56768006,0.77279311,0.7,2,2,0 287,FC(F)Oc1c2N(C=C(C(O)=O)C(=O)c2ccc1-c1cc2c(cc1)[C@H](NC2)C)C1CC1,Garenoxacin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,60.33786,0,0,3,4,5,0,12,0,51,3,8,31,23,86.813202,1.7022197,0,0,23,0,2,20,0,2,4,0,0,1.4011019,-2.4848192,-0.59111887,0.63953602,2.7640231,-2.477586,-0.54748917,0.68710142,2.8124628,-2.2105651,-0.4252485,0.78421158,3.0313554,30.74214,5,0.14285715,12,55,3,35,3,5,0.14285715,40,0,21.861078,16.692574,13.317472,14.869514,14.846245,10.113818,7.2234678,9.159833,1,0,0.80915862,13,0,-0.84242016,-0.43624902,0.10664079,2.7891333,-1.0780987,-0.32169667,0.18473251,2.9122889,-0.51408869,-0.23931044,0.20784277,3.0810099,22.775511,8.9818439,4.072022,17.523069,6.8460951,3.0825322,3.8698258,6,2,1,0,4.2639198,-5.3471599,10.922935,0,1,24,0,5,5,2,5.5890002,-5.5900002,2.5053124,-2.5053124,0.14019556,0.13067201,83.301102,36.557255,23.551458,0,18.782692,14.708499,18.529541,67.285728,36.764713,0,23.817272,0,29.637598,7.9044313,0.75179392,0.45840153,0.10404057,0.24820611,0.54159844,0.14416553,271.27753,165.40974,37.54203,89.562759,195.43054,52.020733,0.46153846,0.85714287,5.5890002,-5.5900002,0.17176597,0.16100179,0.61662447,0.4467335,0.1700456,0.38337553,0.55326653,0.21332993,222.50296,161.19945,61.359299,138.33733,199.64084,76.978027,7,0,5,0.17176597,0.16100179,0.38709676,4.6146998,32.134953,13.433075,46.18372,25.385227,33.418941,3.185575,0,111.80143,41.718781,89.685997,10.9631,47.724434,40.920113,46.52029,44.2892,9.1278973,161.60667,13.433075,33.326015,78.870003,0.37643659,6.129283,3.4082968,9.6546364,360.8403,526.9906,16.070677,0,0,0,268.37573,23.167019,48.887096,426.41898,2446,57,176,0.37473056,0.62444925,0.5,2,1,1 288,FC(F)[C@](N)(CCCN)C(O)=O,Alpha-Difluoromethylornithine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,23.479515,0,0,2,4,4,0,0,0,24,4,8,12,7,45.509773,1.8962406,0,0,6,0,2,12,0,2,2,0,0,4.2036066,-2.6303368,-0.34124804,0.29957521,2.7007473,-2.8299754,-0.24521606,0.48371109,2.6154783,-2.4110832,-0.077854492,0.33015516,2.8944614,15.162484,5,0.45454547,0,23,1,11,7,5,0.45454547,22,0,9.776021,6.4647622,3.6986706,3.7760208,5.4474115,3.4533186,1.8922285,1.9309037,1,0,0.8851825,6,0,-0.84132123,-0.39558032,0.029654268,2.3646209,-1.3642381,-0.3082833,0.17565267,2.2985442,-0.5219059,-0.14212562,0.056119237,2.5550997,12,4.8888888,3.1141868,10.719534,4.3186107,2.7267973,3.8577909,4,5,1,0,-2.94981,0.099250004,3.9409618,0,1,0,1,0,5,0,3.8800001,-3.8800001,1.7124101,-1.7124101,0.16661827,0.19269782,25.592316,0,38.74144,0,10.324173,26.98806,0,30.594952,0,0,0,23.817272,13.566921,21.069778,0.49780408,0.46697062,0.30653137,0.50219589,0.53302938,0.19566454,94.928703,89.04892,58.453972,95.766205,101.64599,37.312233,0.5,1,3.8800001,-3.8800001,0.17525773,0.25515464,0.24783215,0.30653137,0.30653137,0.75216788,0.69346863,0.44563648,47.26033,58.453972,58.453972,143.43459,132.24094,84.980606,3,0,0,0.17525773,0.25515464,1,-0.22750001,65.794373,7.7454643,40.143898,43.824806,0,0,0,0,37.736813,29.920227,3.88466,23.862217,29.920227,25.385227,16.281683,65.794373,37.736813,26.185041,0,89.339996,0.61674827,4.4594316,2.4562879,6.8771286,190.69492,205.79936,0,0,0,0,91.566917,14.708499,62.61882,182.17,199,17,52,0.10252582,0.0030116241,0.0,0,0,0 289,FC(OC(F)F)C(F)(F)F,Desflurane,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,I ,0,Rodgers,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,10.757586,1,1,0,0,1,0,0,0,12,0,1,10,9,20.754887,1.729574,0,0,3,0,6,2,0,0,1,0,0,3.7348237,-2.2576644,-0.1957207,0.0064325081,2.5665781,-2.4448688,0.16968174,0.42019999,2.3699973,-2.1808183,0.10732684,0.1108,2.5976214,11.320414,2,0.22222222,0,11,0,9,5,3,0.33333334,11,0,8.3618069,4.3307357,1.6547005,1.6547005,4.3372226,1.98168,0.28867513,0.28867513,1,1,1.4399159,5,0,-0.6544503,-0.36091703,-0.14081897,1.8703203,-0.85750186,-0.018469093,0.26019999,1.8267844,-0.51225048,-0.069553949,-0.049199998,1.9375664,10,3.4082839,4.48,8.905262,2.9920616,3.8870342,2.6645093,1,0,1,0,1.89768,-1.10446,1.8323014,0,1,0,1,0,2,0,2.5999999,-2.5999999,1.3374029,-1.3374029,0.33358106,0.20934306,0,0,8.5307722,0,0,11.717235,27.575043,0,0,0,59.543179,11.908636,2.503756,0,0.55899757,0.60729522,0.11834911,0.44100246,0.39270481,0.32265332,68.073952,73.955566,14.412392,53.70467,47.823048,39.292278,0.40000001,0.66666669,2.5999999,-2.5999999,0.3923077,0.21538462,0.070051476,0.60729522,0.60729522,0.92994851,0.39270481,0.32265332,8.5307722,73.955566,73.955566,113.24785,47.823048,39.292278,3,1,0,0.3923077,0.21538462,1,2.0834999,0,7.7595162,41.743515,0,0,0,0,0,0,89.760681,1.804,10.999887,89.760681,7.7595162,30.743628,0,0,0,0,9.2299995,0.68007702,4.1699252,2.2692847,6.3229475,121.77862,116.69847,2.503756,0,0,0,117.85127,0,2.503756,168.036,123,10,44,0.47923428,0.003878271,0.0,0,0,0 290,FC1(F)CCC(CC1)C(=O)NC(CCN1C2CC(n3c(nnc3C)C(C)C)CC1CC2)c1ccccc1,Maraviroc,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,3/3,Zhu LiuR Chen,Positive,1,85.79451,0,0,3,4,4,0,11,0,78,1,5,37,28,116.11065,1.4885981,0,0,29,0,2,41,0,5,1,0,0,1.1842104,-2.7899139,-0.54692906,0.59536177,2.8576443,-2.8009787,-0.4748584,0.67084128,2.8982983,-2.5287769,-0.4188143,0.7137472,3.1196446,54.125488,8,0.19512194,11,82,1,41,5,9,0.21951219,70,0,26.156126,22.374952,18.921921,19.880104,17.715147,14.118767,10.812751,11.929889,3,3,0.72064197,17,0,-0.85982972,-0.38255414,0.061938424,3.1614709,-1.1327161,-0.28157815,0.14624247,3.2131312,-0.53000486,-0.21882305,0.15767094,3.395776,28.525877,12.25,6.6681623,23.780624,10.158088,5.5083132,6.5288014,6,1,0,2,6.63692,-4.8261399,14.244287,0,1,26,0,5,13,4,4.362,-4.3600001,2.5411873,-2.5411873,0.097983301,0.13733737,180.79057,33.003662,22.381124,8.6190128,15.182727,0,0,81.86541,98.769875,18.842079,0,23.817272,13.566921,0.13689101,0.89395088,0.4768815,0.075498849,0.10604911,0.5231185,0.030550251,444.27173,236.99844,37.521084,52.703812,259.97711,15.182727,0.47058824,0.8888889,4.362,-4.3600001,0.15589179,0.18577981,0.7868284,0.24115114,0.11341234,0.21317159,0.75884885,0.099759251,391.03448,119.84622,56.363163,105.94107,377.12933,49.577908,9,0,5,0.15589179,0.18577981,0.54054052,6.1419201,18.01075,45.432278,31.826153,18.439579,12.252212,0,4.4107962,88.215919,177.77959,129.89827,13.97047,23.862217,68.269646,24.245619,28.180086,0,258.03159,23.698362,99.978043,63.049999,0.32703882,6.3575521,3.8984611,10.129999,496.97556,712.80469,32.409,0,0,5.6825762,389.31808,35.330658,38.091576,513.677,4668,60,202,0.017243559,0.43954819,0.7,3,3,1 291,FC1=CN(C2OC(C)C(O)C2O)C(=O)N=C1NC(OCCCCC)=O,Capecitabine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,7,1,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,49.738445,0,0,2,4,6,0,0,0,47,3,9,25,12,84.090157,1.7891523,0,0,15,0,1,22,0,3,6,0,0,1.8325403,-2.6175056,-0.50911325,0.63001633,2.7703876,-2.7172225,-0.56501865,0.52942967,2.7003329,-2.3768938,-0.42509019,0.7450707,2.9673486,34.961555,5,0.1923077,0,48,4,26,6,8,0.30769232,44,0,18.560114,14.014991,9.7151785,10.154336,11.845443,8.0881824,4.323132,4.5260386,4,4,0.82772064,15,0,-0.79566091,-0.42076752,0.11777245,2.6032166,-1.1687027,-0.38488066,0.098778687,2.538641,-0.53040427,-0.22564301,0.19418524,2.8201101,21.301775,9.7962961,5.489603,17.463205,7.960454,4.4314079,5.5606017,9,3,1,0,0.82599998,-2.9089601,8.5294056,0,1,11,1,2,7,1,5.3010001,-5.3010001,3.0609462,-3.0609462,0.11963961,0.12627247,51.184631,66.459839,9.8098574,38.22636,20.648346,0,36.640053,27.44899,36.150303,0,5.6825762,39.042477,2.6406472,18.038837,0.66755861,0.36651635,0.16967772,0.33244136,0.63348365,0.16276366,234.96255,129.00383,59.721962,117.01036,222.96909,57.288399,0.46666667,0.875,5.3010001,-5.3010001,0.15864931,0.12827769,0.51798594,0.23339993,0.15198869,0.48201406,0.76660007,0.33002537,182.31703,82.150452,53.495903,169.6559,269.82248,116.16,8,0,2,0.15864931,0.12827769,1,1.0144,68.781204,17.598827,47.445545,20.926258,0,25.906548,0,17.214357,56.605217,129.33658,8.4218302,69.724205,85.640411,18.01075,34.566788,0,73.819572,35.400772,66.652031,120.69,0.41335541,5.7004399,3.6296749,8.9582138,351.97293,434.1489,35.320175,0,0,5.6825762,194.9054,63.283905,68.136589,359.354,1686,38,124,0.027558466,0.16318898,0.0,0,0,1 292,FC1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O,5-fluoro-2'-deoxyuridine,1,Zhu LD,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,,,,5/5,Zhu Fourches LiuR LiuZ_Pfizer Ekins Rodgers(NA),Positive,1,29.941723,0,0,1,2,5,0,0,0,28,3,8,17,7,54.413223,1.9433295,0,0,9,0,1,11,0,2,5,0,0,1.9884326,-2.5189793,-0.62072068,0.61439848,2.7560215,-2.6712964,-0.54956931,0.58042538,2.6402724,-2.3158319,-0.40900919,0.76684719,2.9634061,19.700277,2,0.11111111,0,29,3,18,4,2,0.11111111,26,0,12.576985,8.6679649,5.2236147,5.585422,8.0240755,4.9798198,2.0967534,2.2996597,3,3,0.92048717,9,0,-0.79886228,-0.46712336,0.11498891,2.5109222,-1.1698313,-0.44556138,0.078249745,2.422267,-0.52687407,-0.22928554,0.19352759,2.7210069,13.432098,5.3254437,2.7128029,10.557387,4.117497,2.0701098,2.5570595,7,3,1,0,-1.601,-0.6652,5.2845573,0,1,11,1,2,3,0,4.21,-4.21,2.3826537,-2.3826537,0.13911743,0.16467674,17.232086,62.194454,14.300869,8.6190128,29.669191,12.949531,17.440542,0,0,0,11.908636,13.566921,13.703812,18.038837,0.52023053,0.26052815,0.20630528,0.47976944,0.73947185,0.27346417,114.25506,57.218204,45.30957,105.36884,162.40569,60.059265,0.44444445,0.80000001,4.21,-4.21,0.16389549,0.16152018,0.3665348,0.33677629,0.20630528,0.63346523,0.66322368,0.42715991,80.499802,73.964119,45.30957,139.12408,145.65977,93.814522,5,0,2,0.16389549,0.16152018,1,-1.1827,68.781204,13.213054,53.839226,20.926258,0,9.1210184,0,17.214357,18.868406,38.82233,5.0939298,58.724319,68.854881,18.01075,28.098139,0,36.082764,31.014997,0,99.099998,0.54234898,5.1699252,2.8886442,7.8820791,219.62389,267.46054,29.637598,0,0,5.6825762,96.012993,43.339603,62.454014,246.194,505,26,88,0.02249627,0.020843394,0.0,0,0,1 293,FC1=CN([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)C(=O)NC1=O,Doxifluridine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,29.941723,0,0,1,2,5,0,0,0,28,3,8,17,7,54.413223,1.9433295,0,0,9,0,1,11,0,2,5,0,0,2.0766046,-2.5219204,-0.56962097,0.61337227,2.7719171,-2.7376907,-0.48446798,0.54053217,2.6068492,-2.3223982,-0.40328231,0.76682907,2.9701116,19.700277,1,0.055555556,0,29,3,18,3,1,0.055555556,26,0,12.740123,8.8311014,5.3867512,5.7485585,7.9135914,4.9410629,2.1160254,2.3189318,4,0,0.92048717,8,0,-0.79578692,-0.46711236,0.11490669,2.5269635,-1.1698701,-0.44563991,0.07826747,2.4135244,-0.52695495,-0.22665963,0.19352716,2.7332313,13.432098,4.9382715,2.4197531,10.557387,3.8181453,1.8464868,2.3711553,7,3,1,0,-1.581,-0.79064,5.2526908,0,1,11,1,2,2,0,4.21,-4.21,2.4058554,-2.4058554,0.13780792,0.16065523,12.796158,42.977776,9.8098574,18.014954,29.669191,12.949531,17.440542,18.747677,0,0,11.908636,13.566921,13.703812,18.038837,0.52023053,0.34589079,0.20630528,0.47976944,0.65410918,0.27346417,114.25506,75.965881,45.30957,105.36884,143.658,60.059265,0.5,1,4.21,-4.21,0.16389549,0.16152018,0.41227829,0.33677629,0.20630528,0.58772171,0.66322368,0.38141641,90.546165,73.964119,45.30957,129.07773,145.65977,83.768158,4,0,2,0.16389549,0.16152018,1,-1.1842999,68.781204,13.213054,60.307873,0,0,9.1210184,0,17.214357,0,72.148346,5.0917301,58.724319,68.854881,18.01075,34.566788,0,17.214357,10.088739,33.326015,99.099998,0.54234898,5.1699252,2.7790048,7.8973398,219.62389,267.46054,29.637598,0,0,5.6825762,96.012993,43.339603,62.454014,246.194,484,28,90,0.074148819,0.010952896,0.0,0,0,1 294,FC1=CNC(=O)N=C1N,Flucytosine,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA),Positive,1,14.366172,1,1,0,0,2,0,0,0,13,2,4,9,3,27.350828,2.10391,0,0,4,0,1,4,0,3,1,0,0,2.4041519,-2.2356875,-0.50933564,0.57374316,2.2432034,-2.518321,-0.41902632,0.64619786,2.1234136,-1.913831,-0.37473994,0.6769771,2.5443707,7.853828,0,0,0,13,3,9,2,0,0,10,0,6.8533711,4.3881269,2.0773504,2.4391575,4.1983771,2.2063453,0.53867513,0.74158162,0,0,0.94542187,5,0,-0.83729202,-0.4531782,0.10104242,1.8657062,-1.3705047,-0.33213106,0.22467951,1.8038114,-0.42981067,-0.19039252,0.14980455,2.1417856,7.1111112,2.7222223,1.704142,4.3430352,1.5430322,0.89664644,0.74460477,4,3,1,0,-0.53899997,-1.00305,2.8001039,0,1,6,1,1,0,0,2.8110001,-2.8110001,1.3094715,-1.3094715,0.26561612,0.29105663,16.745916,4.2653861,0,46.068447,0,0,17.440542,0,0,0,5.6825762,25.475557,0,6.7880106,0.59414095,0.30984932,0.26344824,0.40585905,0.69015068,0.1424108,72.762321,37.946144,32.263565,49.704109,84.520294,17.440542,0.40000001,0.66666669,2.8110001,-2.8110001,0.29918179,0.30238348,0.34246758,0.44658816,0.21260934,0.65753245,0.55341184,0.4449231,41.940781,54.692059,26.037508,80.52565,67.774376,54.488144,3,0,1,0.29918179,0.30238348,1,-0.1223,50.90794,7.1578765,0,0,0,25.906548,0,17.214357,0,38.82233,2.93451,23.862217,31.745644,18.01075,9.1210184,32.897186,17.214357,7.1578765,0,67.480003,0.7642045,4.1699252,2.0374763,6.0213828,122.46643,136.54645,19.249496,0,0,23.425066,41.228989,28.631105,42.674564,129.09399,84,10,42,0.043037426,0.0032197256,0.0,0,0,1 295,FC1=CNC(=O)NC1=O,Fluorouracil,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA),Positive,1,13.401379,1,1,0,0,2,0,0,0,12,2,4,9,3,26.264662,2.1887219,0,0,4,0,1,3,0,2,2,0,0,2.3979058,-2.2771018,-0.57740051,0.53801125,2.3197548,-2.6047249,-0.45722437,0.67928529,2.120353,-1.9724172,-0.37641048,0.68930328,2.5977349,7.7186208,0,0,0,12,3,9,1,0,0,9,0,6.8533711,4.2718115,2.0773504,2.4391575,4.1983771,2.1745808,0.53867513,0.74158162,0,0,1.001454,5,0,-0.79128462,-0.4758665,0.10785682,1.8727334,-1.1779788,-0.38406157,0.25173518,1.7518055,-0.42124844,-0.23075902,0.18163303,2.1209481,7.1111112,2.7222223,1.704142,4.3430352,1.5430322,0.89664644,0.74460477,4,2,1,0,-0.85799998,-0.80229002,2.674649,0,1,6,1,1,0,0,2.3599999,-2.3599999,1.2938243,-1.2938243,0.25263569,0.24079262,16.745916,4.2653861,0,17.238026,9.0208454,12.949531,17.440542,0,0,0,11.908636,13.566921,13.703812,0.13689101,0.42878664,0.33610389,0.23430024,0.57121336,0.66389608,0.33691311,50.157963,39.316257,27.407623,66.818542,77.660248,39.410919,0.40000001,0.66666669,2.3599999,-2.3599999,0.29237288,0.24152543,0.35854024,0.47926012,0.23430024,0.64145976,0.52073985,0.40715954,41.940781,56.062176,27.407623,75.035721,60.91433,47.628101,3,0,1,0.29237288,0.24152543,1,-0.3633,36.0215,10.088739,23.862217,0,0,9.1210184,0,17.214357,0,38.82233,2.58654,47.724434,14.960114,36.0215,9.1210184,0,17.214357,10.088739,0,58.200001,0.7642045,4.1699252,2.0374763,6.0213828,116.97651,129.88913,27.133842,0,0,11.365152,41.228989,30.390074,38.498993,130.078,84,10,42,0.20117584,0.0052685905,0.0,0,0,1 296,FC1C(O)C(O)C(OC1O)CO,2-Fluoro-2-Deoxy-Beta-D-Galactopyranose,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,22.461723,0,0,2,2,5,0,0,0,23,4,9,12,6,38.868763,1.6899462,0,0,6,0,1,11,0,0,5,0,0,2.634409,-2.6882937,-0.66655451,0.73928261,2.7823317,-2.8892286,-0.79744941,0.54316968,2.5723605,-2.500726,-0.55181348,0.81776655,2.9512193,15.144277,1,0.083333336,0,23,0,12,4,1,0.083333336,23,0,9.3009653,6.1689253,3.5938582,3.5938582,5.5745859,3.5220284,1.7415817,1.7415817,5,5,0.93664467,6,0,-0.79123425,-0.42179406,0.18561795,2.4408538,-0.94863743,-0.55477351,-0.0017523918,2.2933941,-0.52070051,-0.27292383,0.22563414,2.6100936,10.083333,3.8062284,1.8595041,9.926878,3.7414656,1.8256809,3.0950892,5,4,1,0,-2.1229999,0.72372001,3.5871973,0,1,6,1,1,3,0,3.6199999,-3.6199999,2.1074367,-2.1074367,0.10086568,0.18618172,0,44.808994,14.714787,16.622164,41.296692,0,0,0,0,0,0,11.908636,0,33.573917,0.46736753,0.2791622,0.2791622,0.53263247,0.72083783,0.25347027,76.145943,45.482552,45.482552,86.779243,117.44263,41.296692,0.33333334,0.5,3.6199999,-3.6199999,0.15469614,0.1878453,0.1832602,0.2791622,0.2791622,0.8167398,0.72083783,0.53757763,29.857702,45.482552,45.482552,133.06749,117.44263,87.58493,4,1,1,0.15469614,0.1878453,1,-2.2442,101.54091,0,49.278576,20.926258,0,0,0,0,0,14.960114,3.48752,10.999887,116.50102,0,38.27869,0,0,20.926258,0,90.150002,0.65002245,4.5849624,2.2891481,6.8929548,162.92519,194.46756,2.503756,0,0,0,68.36351,14.708499,56.771439,182.14699,182,19,58,0.21904156,0.0071216989,0.0,0,0,0 297,FC1C2=CC(=O)C=C[C@@]2(C2C(C1)C1CC3OC(O[C@@]3(C(=O)CO)[C@]1(CC2O)C)(C)C)C,Flunisolide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,68.279587,0,0,2,2,6,0,0,0,62,2,8,31,22,90.031212,1.4521163,0,0,24,0,1,31,0,0,6,0,0,1.5659591,-2.9132485,-0.49520126,0.48786283,3.0082793,-2.9069464,-0.43322834,0.49939454,2.9951327,-2.6758537,-0.33611858,0.6284036,3.2348301,40.840416,2,0.057142857,0,66,4,35,4,2,0.057142857,62,0,22.560114,18.429964,15.52458,16.145901,14.393467,11.19005,9.1410828,9.9080505,9,6,0.77206773,12,0,-0.79905236,-0.37961552,0.019583717,3.425142,-0.94960445,-0.34088832,0.0047307014,3.4364688,-0.53677213,-0.21480526,0.1426997,3.6407869,22.775511,7.0083332,2.8402367,20.221441,6.1966958,2.5037131,4.0421329,6,2,1,0,3.266,-4.31704,10.987306,0,1,24,1,5,2,1,4.7950001,-4.796,2.6330028,-2.6330028,0.079745233,0.14866881,89.573105,43.932945,20.418549,18.025583,20.648346,0,0,90.317642,49.750259,0,0,11.908636,27.133842,20.542593,0.79545414,0.50899225,0.15190527,0.20454584,0.49100775,0.052640576,312.0181,199.65297,59.585072,80.233414,192.59853,20.648346,0.5,1,4.7950001,-4.796,0.11678832,0.14178482,0.63556331,0.25126308,0.18877815,0.36443672,0.74873692,0.17565855,249.30066,98.558319,74.048515,142.95085,293.69318,68.902336,6,1,5,0.11678832,0.14178482,0.38709676,2.2746999,50.770454,11.375222,93.007744,20.926258,13.232388,3.185575,0,52.929554,56.605217,148.26418,10.85286,69.724205,65.730568,13.232388,26.469112,0,109.53477,32.301479,133.30406,93.059998,0.37643659,6.129283,3.2610309,9.6565742,392.2515,562.7796,32.141354,0,0,0,281.22391,18.025583,59.275196,434.504,2209,72,190,0.030146632,0.1430869,0.7,1,0,0 298,FC1C2=CC(=O)C=C[C@]2(C)[C@]2(F)C(C1)C1CC(C)[C@](O)(C(=O)CO)[C@]1(CC2O)C,Flumethasone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,62.514202,0,0,2,3,5,0,0,0,57,3,8,29,22,86.151657,1.5114325,0,0,22,0,2,28,0,0,5,0,0,1.8039637,-2.8909495,-0.51589698,0.55112875,3.0042021,-2.9306717,-0.46510884,0.51489425,2.9908712,-2.6710148,-0.38275832,0.67382616,3.2266018,34.931797,2,0.0625,0,60,4,32,6,2,0.0625,56,0,21.56855,16.861296,13.947229,14.568549,13.373917,10.203923,8.5904417,9.3574095,9,5,0.79214483,12,0,-0.78960323,-0.4107641,0.032922644,3.3789835,-0.94866204,-0.34713683,0.016193736,3.3907607,-0.53789568,-0.22392744,0.15362336,3.5912027,22.203125,6.7477684,2.5007267,19.418018,5.8717823,2.1680515,3.9316683,5,3,1,0,2.299,-3.3074501,10.148273,0,1,20,1,4,2,0,4.6950002,-4.6960001,2.6000941,-2.6000941,0.081064396,0.14944866,76.776947,34.76263,20.418549,16.917038,30.972517,0,0,71.569962,49.750259,0,0,23.817272,27.133842,23.30262,0.71971184,0.52094483,0.19778757,0.28028819,0.4790552,0.082500622,270.1954,195.57396,74.253731,105.22625,179.84769,30.972517,0.5,1,4.6950002,-4.6960001,0.11522897,0.14480409,0.56867111,0.3015995,0.23631343,0.43132892,0.6984005,0.19501549,213.49142,113.22698,88.717178,161.93021,262.19464,73.213036,6,1,4,0.11522897,0.14480409,0.31034482,1.8437001,76.155678,11.375222,64.539322,20.926258,13.232388,3.185575,0,52.929554,56.605217,129.89827,10.02234,47.724434,106.0759,13.232388,20.000463,0,109.53477,32.301479,99.978043,94.830002,0.38828552,6,3.1509857,9.4700441,375.42163,518.15906,27.133842,0,0,0,255.26558,16.917038,67.834602,410.457,1810,73,174,0.22868247,0.21276487,0.0,0,0,0 299,FC1C2=CC(=O)C=C[C@]2(C)[C@]2(F)C(C1)C1CC3OC(O[C@@]3(C(=O)CO)[C@]1(CC2O)C)(C)C,Fluocinolone acetonide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,68.169792,0,0,2,2,6,0,0,0,62,2,8,32,23,94.404579,1.5226545,0,0,24,0,2,30,0,0,6,0,0,1.6103592,-2.8908291,-0.50052994,0.47554109,3.0216374,-2.9299691,-0.42635942,0.52555704,2.9840736,-2.6722867,-0.33520442,0.62908697,3.2368124,40.950211,2,0.055555556,0,66,4,36,4,2,0.055555556,62,0,23.482763,18.730579,15.447229,16.06855,14.765475,11.25104,9.0130911,9.7800589,9,5,0.79956973,12,0,-0.78974038,-0.39758304,0.010988185,3.4333372,-0.95003903,-0.34098864,0.017791212,3.43223,-0.53675568,-0.21398333,0.14324389,3.6422827,23.728395,7.0294785,2.7176178,21.025633,6.203474,2.3914039,4.0759993,6,2,1,0,3.2809999,-4.2509499,11.030051,0,1,24,0,5,2,2,5.1350002,-5.1360002,2.8230321,-2.8230321,0.074377269,0.13764654,85.307716,43.932945,20.418549,18.025583,20.648346,0,0,109.06532,31.002581,0,0,23.817272,27.133842,20.542593,0.76958424,0.5290432,0.1787813,0.23041576,0.47095677,0.05163445,307.75269,211.5616,71.493706,92.142052,188.33315,20.648346,0.5,1,5.1350002,-5.1360002,0.1090555,0.13239875,0.6127494,0.27624008,0.21494943,0.3872506,0.72375995,0.17230117,245.03526,110.46696,85.957146,154.85948,289.4278,68.902336,6,1,5,0.1090555,0.13239875,0.375,2.3668001,50.770454,11.375222,93.007744,20.926258,8.8215923,3.185575,0,52.929554,56.605217,163.22429,10.88776,69.724205,80.690681,8.8215923,26.469112,0,109.53477,32.301479,133.30406,93.059998,0.36708876,6.1699252,3.2481406,9.7540874,399.89474,565.92188,32.141354,0,0,0,290.92401,18.025583,59.275196,452.49399,2351,79,198,0.15355229,0.12739256,0.6,1,0,0 300,FC1C2=CC(=O)C=C[C@]2(C)[C@]2(F)C(C1)C1CC3OC(O[C@@]3(C(=O)COC(=O)C)[C@]1(CC2O)C)(C)C,Fluocinonide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,73.825378,0,0,2,2,6,0,0,0,67,1,7,35,24,102.56506,1.5308218,0,0,26,0,2,32,0,0,7,0,0,1.5719695,-2.8908143,-0.49175406,0.36713579,3.0218537,-2.9298999,-0.40766487,0.48632964,2.9841428,-2.672292,-0.28289172,0.56614685,3.236939,46.010624,3,0.07692308,0,71,5,39,4,4,0.1025641,66,0,25.76722,20.599861,16.947229,17.645901,16.121317,12.131737,9.5130911,10.357409,9,5,0.80008477,14,0,-0.78956193,-0.38157138,-7.908744e-005,3.4523339,-0.94637495,-0.3263211,0.027032735,3.4505126,-0.5367049,-0.20321625,0.13263039,3.6613159,26.60092,8.2481623,3.4129987,23.183941,7.1583476,2.9530046,4.7416773,7,1,1,0,3.8699999,-4.86902,12.064408,0,1,24,0,5,3,2,5.4549999,-5.4559999,3.0085096,-3.0085096,0.086232208,0.12916049,116.85155,43.932945,20.418549,18.025583,10.324173,14.708499,0,109.06532,31.002581,0,0,23.817272,40.700764,15.278809,0.76396447,0.49505031,0.17967162,0.2360355,0.50494969,0.056363892,339.29654,219.86475,79.796844,104.82951,224.26131,25.032671,0.5,1,5.4549999,-5.4559999,0.1208066,0.12463343,0.62274909,0.26742429,0.21223769,0.37725088,0.73257571,0.16501319,276.5791,118.7701,94.260284,167.54695,325.35596,73.286659,7,1,5,0.1208066,0.12463343,0.42857143,2.9375999,25.385227,19.120686,127.86985,20.926258,8.8215923,3.185575,0,52.929554,56.605217,196.55031,11.84248,104.58631,55.305454,8.8215923,26.469112,0,109.53477,40.046944,166.63008,99.129997,0.34185782,6.2854023,3.422838,10.006031,444.12604,618.09821,45.708275,0,0,0,320.33246,35.237839,59.275196,494.53098,3112,82,212,0.062236354,0.16670588,0.7,4,1,0 301,FC1C2=CC(=O)CC[C@@]2(C2C(C1)C1CC3OC(O[C@@]3(C(=O)CO)[C@]1(CC2O)C)(C)C)C,Flurandrenolone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,69.613167,0,0,2,2,6,0,0,0,64,2,8,31,22,91.986122,1.4372832,0,0,24,0,1,33,0,0,6,0,0,1.5657134,-2.9303639,-0.50066108,0.42656714,3.0123408,-2.9175422,-0.45095456,0.45591548,3.005326,-2.6917653,-0.32519579,0.61249268,3.2400818,43.026833,2,0.057142857,0,68,3,35,4,2,0.057142857,65,0,22.560114,18.689478,15.784093,16.145901,14.393467,11.486473,9.4375057,9.9080505,9,6,0.76760036,12,0,-0.79942775,-0.37701026,0.010392814,3.4629412,-0.94960451,-0.34623179,-0.00086134707,3.4783351,-0.53901321,-0.22419126,0.13630015,3.6757667,22.775511,7.0083332,2.8402367,20.767426,6.3700094,2.575516,4.2673774,6,2,1,0,2.5020001,-3.8949101,11.03242,0,1,24,1,5,2,1,4.3720002,-4.3720002,2.6033657,-2.6033657,0.080653064,0.15036517,115.33596,35.402172,20.418549,18.025583,20.648346,0,0,86.764053,37.495354,0,0,11.908636,27.133842,20.542593,0.79619384,0.46699545,0.15135595,0.20380618,0.53300452,0.052450221,313.44168,183.84448,59.585072,80.233414,209.83061,20.648346,0.5,1,4.3720002,-4.3720002,0.12808783,0.15553522,0.66801065,0.1880955,0.15696602,0.33198938,0.81190449,0.17502335,262.97916,74.048515,61.79361,130.69594,319.62659,68.902336,6,1,5,0.12808783,0.15553522,0.12903225,2.4986999,50.770454,11.375222,93.007744,20.926258,13.232388,3.185575,0,17.643185,94.342026,148.26418,10.86226,69.724205,65.730568,13.232388,26.469112,0,111.98521,32.301479,133.30406,93.059998,0.37643659,6.129283,3.2610309,9.6565742,393.67508,568.68134,32.141354,0,0,0,281.22391,18.025583,59.275196,436.51999,2209,72,190,0.11292382,0.2073078,0.3,2,0,0 302,FCCCCCF,Difluoropentane,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,16.58193,1,0,0,1,0,0,0,0,17,0,0,7,7,22.657948,1.3328204,0,0,5,0,2,10,0,0,0,0,0,2.4474728,-2.5866511,-0.14324299,0.061458606,2.5829492,-2.5068476,0.123,0.31699696,2.6761312,-2.3658843,0.1057,0.10910032,2.8029413,13.33807,4,0.66666669,0,16,0,6,6,4,0.66666669,16,0,5.5355339,4.2914629,3.5355339,3.5355339,3.4142137,2.5345225,2,2,0,0,0.75973928,6,0,-0.77112782,-0.28650188,-0.098541394,2.0923429,-0.77140647,-0.037,0.1388775,2.1905029,-0.52795237,-0.054299999,-0.050897378,2.2834044,7,6,6,6.6151028,5.6087928,5.5414205,5.3003912,0,0,1,0,1.846,-0.84323001,2.6856806,0,1,0,1,0,4,0,0.68000001,-0.68000001,0.59557492,-0.59557492,0.15140121,0.41819966,25.592316,48.088783,0,0,0,0,0,26.103939,0,0,0,23.817272,0,0,0.80730724,0.40388575,0.19269277,0.19269277,0.59611428,0,99.785034,49.921211,23.817272,23.817272,73.681099,0,0.5,1,0.68000001,-0.68000001,0.5,0.5,0.55628246,0.19269277,0.19269277,0.44371751,0.80730724,0.25102475,68.757797,23.817272,23.817272,54.844509,99.785034,31.027239,3,0,0,0.5,0.5,0,2.0957,0,0,0,49.607697,0,0,0,0,56.605217,29.920227,2.5801001,0,29.920227,0,0,0,56.605217,49.607697,0,0,0.80309099,3.5849626,2.398303,5.1689868,123.60231,142.32646,0,0,0,0,116.48435,0,0,108.131,56,4,22,0.39367959,0.0016981084,0.0,0,0,1 303,F[C@@]12C(C3CC(C)[C@](O)(C(=O)CO)[C@]3(CC1O)C)CCC1=CC(=O)C=C[C@@]12C,Dexamethasone,,,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,0,1,Chen,3/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA) Chen,Negative,0,62.623997,0,0,2,3,5,0,0,0,57,3,8,28,21,81.876144,1.4364237,0,0,22,0,1,29,0,0,5,0,0,1.7703513,-2.8985395,-0.51543838,0.55147099,3.0000653,-2.9231687,-0.46517548,0.5065102,2.9975088,-2.671762,-0.38282046,0.67362058,3.226186,34.822002,2,0.064516127,0,60,4,31,6,2,0.064516127,56,0,20.698307,16.613087,14.076985,14.698306,12.963233,10.142335,8.7470713,9.5240755,8,4,0.76204699,12,0,-0.79044366,-0.41025048,0.032483771,3.3745499,-0.9486618,-0.34128129,0.00077885773,3.3969519,-0.53789598,-0.22400635,0.15361278,3.59056,21.240376,6.4976859,2.3951247,18.608292,5.6632929,2.0799332,3.7637215,5,3,1,0,2.151,-3.1791301,10.095338,0,1,20,1,4,2,0,4.355,-4.3559999,2.4572856,-2.4572856,0.085775562,0.15813407,85.307716,30.497244,14.951293,16.917038,30.972517,0,0,78.062737,51.958797,0,0,11.908636,27.133842,23.30262,0.74847847,0.51849103,0.16804045,0.25152153,0.48150894,0.083481073,277.69482,192.36664,62.345097,93.317619,178.64581,30.972517,0.5,1,4.355,-4.3559999,0.12422503,0.15610652,0.6103788,0.27308613,0.20702416,0.3896212,0.72691387,0.18259706,226.45813,101.31835,76.80854,144.55432,269.69409,67.745781,6,1,4,0.12422503,0.15610652,0.32142857,1.8957,76.155678,11.375222,54.193081,20.926258,13.232388,3.185575,0,52.929554,75.473625,114.93816,9.9944401,47.724434,91.115791,13.232388,9.6542244,0,128.40317,32.301479,99.978043,94.830002,0.39893496,5.9541965,3.152231,9.3609161,371.01245,515.01678,27.133842,0,0,0,250.14459,16.917038,67.834602,392.46698,1670,70,168,0.07325007,0.087158859,0.0,0,0,0 304,F[C@@]12C(C3CC(O)[C@](O)(C(=O)CO)[C@]3(CC1O)C)CCC1=CC(=O)C=C[C@@]12C,Triamcinolone,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Fourches LiuR LiuZ_SIDER,Negative,0,60.332413,0,0,3,4,6,0,0,0,55,4,10,28,20,81.844383,1.4880797,0,0,21,0,1,27,0,0,6,0,0,1.7703513,-2.8971343,-0.51357943,0.58887064,3.0007873,-2.9237974,-0.52713567,0.52030301,2.97926,-2.6717615,-0.40770406,0.69036824,3.2200987,32.63559,2,0.064516127,0,58,4,31,6,2,0.064516127,54,0,20.698307,16.060301,13.076985,13.698306,12.963233,9.823184,8.1697206,8.9467258,8,4,0.79028499,12,0,-0.79009575,-0.43544659,0.067227744,3.3411512,-0.96055526,-0.37695822,-0.0040811254,3.3470275,-0.53686142,-0.23227856,0.16038783,3.5546179,21.240376,6.4976859,2.3951247,18.608292,5.6632929,2.0799332,3.7637215,6,4,1,0,0.778,-2.57305,9.7807083,0,1,20,1,4,2,0,5.0349998,-5.0359998,2.7507966,-2.7507966,0.076660581,0.14126112,68.246178,39.667561,14.951293,16.917038,41.296692,0,0,78.062737,33.211121,0,0,11.908636,27.133842,31.070162,0.69263446,0.5004245,0.19343272,0.30736554,0.4995755,0.11393283,251.05592,181.38651,70.11264,111.40933,181.07877,41.296692,0.5,1,5.0349998,-5.0359998,0.10744786,0.1350278,0.53774613,0.30095544,0.23333569,0.46225387,0.69904459,0.22891816,194.91429,109.08589,84.57608,167.55096,253.37936,82.974876,6,1,4,0.10744786,0.1350278,0.32142857,0.62050003,101.54091,11.375222,60.661732,20.926258,8.8215923,3.185575,0,52.929554,75.473625,81.612144,9.6787205,47.724434,116.50102,8.8215923,16.122873,0,128.40317,32.301479,66.652031,115.06,0.39893496,5.9541965,3.152231,9.3609161,362.46527,499.10983,27.133842,0,0,0,226.98613,16.917038,81.401527,394.439,1670,70,168,0.11856883,0.059869543,0.0,0,0,0 305,F[C@@]12C(C3CC4OC5(O[C@@]4(C(=O)COC(=O)C)[C@]3(CC1O)C)CCCC5)CCC1=CC(=O)C=C[C@@]12C,Amcinonide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,78.788757,0,0,3,4,6,0,0,0,71,1,7,36,25,102.84972,1.4485875,0,0,28,0,1,35,0,0,7,0,0,1.3963302,-2.8983188,-0.49959704,0.47634789,3.023762,-2.9222136,-0.42578265,0.50884843,2.9975221,-2.6729698,-0.33534616,0.63051611,3.2419622,48.087246,3,0.073170729,0,76,5,41,3,4,0.097560972,71,0,25.725405,21.18008,17.905413,18.604084,16.91774,13.277255,10.876828,11.731183,8,4,0.7732957,14,0,-0.78875816,-0.40449649,0.010132738,3.4953384,-0.94638097,-0.31437764,0.020923346,3.5061572,-0.53693151,-0.2139474,0.14134237,3.7073841,26.234385,8.4982147,3.3319941,23.075779,7.4465237,2.911839,4.7731757,7,1,1,1,4.4559999,-5.0422001,12.769531,0,1,29,0,6,4,2,5.1149998,-5.1160002,2.9391,-2.9391,0.08826866,0.13221073,151.31572,39.667561,14.951293,18.025583,10.324173,14.708499,0,95.465363,33.211121,0,0,11.908636,40.700764,15.278809,0.79145032,0.44116569,0.15236688,0.20854968,0.55883431,0.056182805,352.63666,196.5647,67.888206,92.920876,248.99283,25.032671,0.5,1,5.1149998,-5.1160002,0.12883675,0.13291635,0.66295922,0.23983762,0.18482833,0.33704078,0.76016235,0.15221246,295.38647,106.86146,82.351654,150.17105,338.69608,67.819405,7,1,6,0.12883675,0.13291635,0.47222221,3.5237999,25.385227,19.120686,117.52361,20.926258,8.8215923,3.185575,0,52.929554,150.94725,114.93816,12.52658,104.58631,40.345341,8.8215923,16.122873,0,203.8768,40.046944,99.978043,99.129997,0.34029734,6.3575521,3.4677277,10.086102,445.55753,649.91827,45.708275,0,0,0,319.62857,35.237839,59.275196,502.57898,3393,83,220,0.18312483,0.26228267,1.0,4,3,0 306,F[C@@]12C(C3CC[C@@](O)(C)[C@]3(CC1O)C)CCC1=CC(=O)CC[C@@]12C,Fluoxymesterone,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,57.499996,0,0,2,2,3,0,0,0,53,2,5,24,20,71.504883,1.3491488,0,0,20,0,1,29,0,0,3,0,0,1.7611735,-2.9196441,-0.47004464,0.39671102,2.9944799,-2.9312325,-0.42828467,0.44135034,3.0126336,-2.6903269,-0.27928507,0.58010387,3.2251527,33.864002,0,0,0,56,2,27,4,0,0,54,0,17.543606,14.939789,13.259149,13.543606,11.061132,9.3941326,8.5192213,8.9064322,7,3,0.72767466,10,0,-0.80363989,-0.37153196,-0.013728595,3.3448131,-0.91122824,-0.32026154,-0.0092665209,3.3923192,-0.53929973,-0.2100186,0.11573126,3.5591023,17.415638,5.0393844,1.9606482,16.065886,4.6318064,1.7973285,3.1005862,3,2,1,0,2.5090001,-2.7536299,8.9527588,0,1,20,1,4,0,0,2.6819999,-2.6819999,1.7493548,-1.7493548,0.12014182,0.22213426,115.33596,13.4357,0,8.458519,20.648346,0,0,83.210464,39.703896,0,0,11.908636,13.566921,15.535081,0.80839556,0.50939465,0.12743999,0.19160444,0.49060535,0.064164445,260.14453,163.92499,41.010635,61.658981,157.87852,20.648346,0.5,1,2.6819999,-2.6819999,0.18456376,0.25354213,0.76000583,0.17238493,0.13430299,0.23999417,0.82761508,0.10569118,244.57256,55.474079,43.219177,77.230972,266.32944,34.011795,5,1,4,0.18456376,0.25354213,0,3.3322001,50.770454,5.6876111,30.330866,0,8.8215923,3.185575,0,17.643185,132.07884,114.93816,8.9072599,23.862217,65.730568,8.8215923,9.6542244,0,149.72202,5.6876111,99.978043,57.529999,0.44886449,5.7548876,2.9475381,8.9184399,321.80353,462.3591,13.566921,0,0,0,241.68608,8.458519,40.700764,336.44699,1083,58,148,0.27717802,0.051289625,0.3,0,0,1 307,F[C@@]12C(C3CC[C@](O)(C(=O)CO)[C@]3(CC1O)C)CCC1=CC(=O)CC[C@@]12C,Fludrocortisone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,60.863998,0,0,2,3,5,0,0,0,56,3,8,27,20,80.482117,1.4371808,0,0,21,0,1,29,0,0,5,0,0,1.7400346,-2.9156072,-0.5331412,0.51035506,2.9982309,-2.9332187,-0.48921025,0.4999325,3.0039814,-2.6878712,-0.37160143,0.67292124,3.2244546,34.822002,2,0.06666667,0,59,3,30,6,2,0.06666667,56,0,19.828062,16.002357,13.466255,13.828063,12.542513,10.018038,8.6227741,9.1033554,7,3,0.76629239,12,0,-0.79045099,-0.40177894,0.019585112,3.3670671,-0.94637102,-0.36151403,-0.0054218117,3.3958008,-0.53906089,-0.2335148,0.14585194,3.5801411,20.280001,6.2475972,2.3399999,18.22974,5.5919456,2.0877755,3.7755451,5,3,1,0,1.029,-2.5552299,9.6938372,0,1,20,1,4,2,0,3.9319999,-3.9319999,2.3761928,-2.3761928,0.088697761,0.16353536,102.5398,21.966473,14.951293,16.917038,30.972517,0,0,64.462784,39.703896,0,0,11.908636,27.133842,23.30262,0.73628581,0.47055981,0.17618632,0.26371419,0.52944022,0.087527879,260.54129,166.51178,62.345097,93.317619,187.34712,30.972517,0.5,1,3.9319999,-3.9319999,0.12589014,0.17293999,0.62612385,0.21705979,0.18242761,0.37387618,0.78294021,0.19144857,221.55949,76.80854,64.553635,132.29942,277.05035,67.745781,6,1,4,0.12589014,0.17293999,0.037037037,1.8737,76.155678,11.375222,54.193081,20.926258,8.8215923,3.185575,0,17.643185,132.07884,81.612144,9.54914,47.724434,91.115791,8.8215923,9.6542244,0,149.72202,32.301479,66.652031,94.830002,0.41024774,5.9068904,3.1458983,9.2498026,353.85892,496.48932,27.133842,0,0,0,234.33611,16.917038,67.834602,380.45599,1533,66,162,0.028615844,0.063639991,0.0,0,0,0 308,F[C@@]12C(C3CC[C@](O)(C(=O)COC(=O)C)[C@]3(CC1O)C)CCC1=CC(=O)CC[C@@]12C,Fludrocortisone Acetate,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,66.519585,0,0,2,3,5,0,0,0,61,2,7,30,21,88.643188,1.4531671,0,0,23,0,1,31,0,0,6,0,0,1.6577291,-2.9155955,-0.50141317,0.40322748,2.9984026,-2.9331517,-0.45853317,0.48618624,3.0040329,-2.687875,-0.32495046,0.61196703,3.2245557,39.882416,3,0.090909094,0,64,4,33,5,4,0.12121212,60,0,22.11252,17.871639,14.966255,15.405413,13.898355,10.898734,9.1227741,9.680706,7,3,0.77003723,14,0,-0.7904442,-0.38171908,0.0029151263,3.38395,-0.9414736,-0.33855796,-0.0080387061,3.4115119,-0.53903461,-0.22471893,0.13697131,3.5969901,23.168043,7.5160332,3.0727246,20.397734,6.5869527,2.6841443,4.4786305,6,2,1,0,1.618,-3.1733,10.728205,0,1,20,1,4,3,0,4.2519999,-4.2519999,2.5616698,-2.5616698,0.10127395,0.15169461,134.08363,21.966473,14.951293,16.917038,20.648346,14.708499,0,64.462784,39.703896,0,0,11.908636,40.700764,18.038837,0.73371595,0.43913391,0.17746791,0.26628408,0.56086606,0.088816166,292.08511,174.81491,70.648232,106.00508,223.27528,35.356846,0.5,1,4.2519999,-4.2519999,0.15498589,0.15992475,0.63579392,0.21379998,0.18301575,0.36420611,0.78620005,0.18119036,253.10332,85.111679,72.856773,144.98688,312.97852,72.130104,7,1,4,0.15498589,0.15992475,0.13333334,2.4445,50.770454,19.120686,89.055183,20.926258,8.8215923,3.185575,0,17.643185,132.07884,114.93816,10.50386,82.58654,65.730568,8.8215923,9.6542244,0,149.72202,40.046944,99.978043,100.9,0.37824166,6.044394,3.4021592,9.533782,398.09021,548.66565,40.700764,0,0,0,263.74457,34.129295,67.834602,422.49298,2176,69,176,0.007343492,0.13299601,0.0,2,0,0 309,F[C@@]12[C@@H]([C@H]3CC[C@](OC(=O)CCC)(C(=O)COC(=O)C)[C@@]3(C[C@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@]12C,Difluprednate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,76.918961,0,0,3,5,5,0,0,0,70,1,6,36,25,106.04263,1.5148947,0,0,27,0,2,34,0,0,7,0,0,1.7402693,-2.8908484,-0.50145024,0.36690307,2.9991372,-2.9294662,-0.42501152,0.48630011,2.9895768,-2.6711752,-0.2829299,0.56276333,3.2198644,47.239037,6,0.15384616,0,73,6,39,4,8,0.20512821,67,0,26.681435,21.143831,17.491199,18.26722,16.763546,12.613324,10.230381,11.129395,8,0,0.78609651,14,0,-0.78882229,-0.40877065,-1.554815e-005,3.4145193,-0.93125314,-0.3228066,0.027243717,3.4279759,-0.53698826,-0.21519853,0.13416722,3.626929,28.994083,10.194003,4.317338,24.700699,8.6429071,3.6481287,5.9301624,7,1,1,1,4.0359998,-5.0588102,12.730679,0,1,20,1,4,6,1,5.335,-5.336,3.0338759,-3.0338759,0.08671166,0.12808058,138.34903,34.76263,20.418549,16.917038,10.324173,29.416998,0,88.972588,49.750259,0,0,23.817272,54.267685,12.775052,0.72778451,0.47852564,0.18938193,0.27221552,0.52147436,0.082833581,349.1701,229.58286,90.860008,130.60118,250.18842,39.741173,0.5,1,5.335,-5.336,0.1235239,0.12743628,0.60959494,0.27061492,0.21952847,0.39040506,0.72938508,0.17087661,292.46613,129.83325,105.32345,187.30513,349.93802,81.981689,7,1,4,0.1235239,0.12743628,0.47222221,3.5195,25.385227,26.86615,134.26353,20.926258,8.8215923,3.185575,0,52.929554,113.21043,163.22429,12.40048,117.44864,55.305454,8.8215923,20.000463,0,166.13998,47.792408,133.30406,106.97,0.3281796,6.2854023,3.4957874,10.089313,479.77127,646.94092,54.267685,0,0,0,329.89099,51.341549,67.834602,508.55798,3483,80,204,0.12600993,0.54679835,0.7,4,4,0 310,F[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@H](C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,Desoximetasone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,61.821999,0,0,2,2,4,0,0,0,56,2,6,27,21,78.222931,1.3968381,0,0,22,0,1,29,0,0,4,0,0,1.7321689,-2.9014521,-0.51136088,0.47944638,2.987427,-2.9129331,-0.44754565,0.50885612,3.0104101,-2.6712139,-0.34357587,0.63014883,3.2214882,34.822002,2,0.06666667,0,59,4,30,5,2,0.06666667,55,0,19.775656,16.243225,14.154336,14.775657,12.591225,10.040737,8.8690796,9.6520672,8,0,0.74328136,12,0,-0.79701203,-0.39927205,0.010995305,3.3518479,-0.92167383,-0.31919318,-0.0012315814,3.3935077,-0.53790206,-0.22394079,0.14859307,3.5715549,20.280001,6.5,2.5258896,17.675766,5.6338954,2.1803036,3.6882746,4,2,1,0,2.6029999,-4.0784998,9.9723063,0,1,20,1,4,2,0,3.675,-3.6760001,2.1350932,-2.1350932,0.098341294,0.18199757,89.573105,30.497244,14.951293,16.917038,20.648346,0,0,78.062737,51.958797,0,0,11.908636,27.133842,15.535081,0.78939301,0.51681483,0.15279865,0.21060702,0.48318514,0.057808362,281.96021,184.59909,54.577557,75.225906,172.58702,20.648346,0.5,1,3.675,-3.6760001,0.14721088,0.18498367,0.64594758,0.26191053,0.19329138,0.35405239,0.73808944,0.16076103,230.72351,93.550812,69.041,126.46261,263.63531,57.421604,6,1,4,0.14721088,0.18498367,0.33333334,2.7808001,50.770454,11.375222,54.193081,20.926258,17.643185,3.185575,0,52.929554,75.473625,114.93816,9.8484602,47.724434,65.730568,17.643185,9.6542244,0,128.40317,32.301479,99.978043,74.599998,0.41024774,5.9068904,3.1495242,9.2519932,357.18613,506.49457,27.133842,0,0,0,252.35313,16.917038,54.267685,376.46799,1541,63,160,0.10939315,0.16871978,0.2,1,0,0 311,F[C@@]12[C@H]([C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)C[C@H](F)C1=CC(=O)C=C[C@@]12C,Fluocinolone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.222618,0,0,3,4,6,0,0,0,55,4,10,29,21,86.014908,1.5639075,0,0,21,0,2,26,0,0,6,0,0,1.8039637,-2.8894753,-0.51331496,0.58892733,3.004961,-2.9311881,-0.52712286,0.53917587,2.9710295,-2.6710141,-0.40770152,0.69037205,3.2205467,32.74538,2,0.0625,0,58,4,32,6,2,0.0625,54,0,21.56855,16.30851,12.947229,13.568549,13.373917,9.8847723,8.0130911,8.7800589,9,0,0.82115936,12,0,-0.78934705,-0.43648636,0.067388743,3.345804,-0.96055561,-0.39240736,0.010651408,3.3403203,-0.53686112,-0.23222794,0.16039732,3.5552952,22.203125,6.7477684,2.5007267,19.418018,5.8717823,2.1680515,3.9316683,6,4,1,0,0.926,-2.70137,9.8320055,0,1,20,1,4,2,0,5.375,-5.3759999,2.893605,-2.893605,0.072877139,0.13428944,59.715405,43.932945,20.418549,16.917038,41.296692,0,0,71.569962,31.002581,0,0,23.817272,27.133842,31.070162,0.66386878,0.50315255,0.22356769,0.33613124,0.49684742,0.11256355,243.55649,184.59383,82.021271,123.31796,182.28062,41.296692,0.5,1,5.375,-5.3759999,0.10065116,0.12648809,0.49593967,0.32979819,0.2629911,0.50406033,0.67020184,0.24106921,181.9476,120.99452,96.484718,184.92685,245.87993,88.442131,6,1,4,0.10065116,0.12648809,0.31034482,0.56849998,101.54091,11.375222,71.007973,20.926258,8.8215923,3.185575,0,52.929554,56.605217,96.572258,9.7066202,47.724434,131.46114,8.8215923,26.469112,0,109.53477,32.301479,66.652031,115.06,0.38828552,6,3.1509857,9.4700441,366.87445,502.25208,27.133842,0,0,0,232.10712,16.917038,81.401527,412.42899,1810,73,174,0.27309844,0.17015865,0.0,0,0,0 312,F[C@H]1C[C@H](O[C@H]1n1c2ncnc(N)c2nc1)CO,Lodenosine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,33.262516,0,0,1,1,5,0,9,0,30,2,7,18,6,57.358246,1.9119415,0,0,10,0,1,12,0,5,2,0,0,1.7035127,-2.4861417,-0.68264604,0.71278173,2.7455244,-2.5875561,-0.70314258,0.64380747,2.7040942,-2.2914684,-0.48655316,0.8386972,2.9384496,21.517485,2,0.1,10,32,0,20,4,2,0.1,22,0,12.698306,9.4005957,5.8009648,6.2925286,8.7027082,5.5380254,2.0580783,2.2247448,3,0,0.86177909,9,0,-0.80381697,-0.42855257,0.12188949,2.5259807,-1.3347139,-0.3819671,0.11220148,2.5385919,-0.52539283,-0.24368399,0.2230081,2.7571743,13.005,5.1747918,2.2843544,9.8001709,3.8290367,1.6675341,2.0847342,7,3,1,0,-0.49494001,-1.8932199,6.0683584,1,1,15,1,3,3,0,4.2329998,-4.2319999,2.2203174,-2.2203174,0.094358824,0.17675711,17.232086,41.183151,91.600021,20.586502,10.324173,0,0,0,0,0,0,28.956364,6.6511192,10.271297,0.75219673,0.20228319,0.20228319,0.24780329,0.7977168,0.045520097,170.60176,45.87878,45.87878,56.202953,180.92593,10.324173,0.44444445,0.80000001,4.2329998,-4.2319999,0.12662414,0.21266541,0.35059798,0.20228319,0.20228319,0.64940202,0.7977168,0.44711882,79.517281,45.87878,45.87878,147.28743,180.92593,101.40865,5,0,3,0.12662414,0.21266541,0.66666669,0.1219,58.282413,52.25568,27.814775,20.926258,0,0,0,37.430504,24.908228,17.288033,6.0355201,10.999887,92.601021,0,22.85471,6.187367,85.336655,20.926258,0,99.080002,0.53921634,5.321928,2.908433,8.0506353,226.80472,293.85373,19.551485,0,0,17.742489,73.954521,84.91169,50.860893,253.237,574,28,98,0.05058486,0.042959251,0.0,0,0,1 313,F[C@]12C(CC(C3=CC(=O)C=C[C@]13C)C)C1CC[C@](O)(C(=O)C)[C@]1(CC2O)C,Fluorometholone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,61.821999,0,0,2,2,4,0,0,0,56,2,6,27,21,78.222931,1.3968381,0,0,22,0,1,29,0,0,4,0,0,1.7897131,-2.9071796,-0.49725643,0.46121866,2.9936748,-2.9280477,-0.42894661,0.48159009,2.9967043,-2.6787145,-0.33027431,0.60754699,3.2208338,34.822002,1,0.033333335,0,59,4,30,5,1,0.033333335,55,0,19.991199,16.458767,14.369879,14.991199,12.415192,9.9725542,8.8935175,9.6831408,8,4,0.74328136,11,0,-0.79051226,-0.38913175,0.0079044383,3.3627315,-0.9265697,-0.33123085,0.0012900881,3.395093,-0.53712922,-0.21431421,0.1420214,3.5810721,20.280001,6.0096154,2.2825789,17.675766,5.2088528,1.970282,3.4100173,4,2,1,0,2.983,-3.7024801,9.9239044,0,1,20,1,4,1,0,3.675,-3.6760001,2.0727062,-2.0727062,0.10168417,0.18747501,98.103882,21.966473,0,16.917038,20.648346,0,0,96.810417,51.958797,0,0,11.908636,27.133842,15.535081,0.79160792,0.56331474,0.1511917,0.2083921,0.43668523,0.057200406,285.75659,203.34677,54.577557,75.225906,157.63574,20.648346,0.45454547,0.83333331,3.675,-3.6760001,0.14721088,0.18498367,0.69108945,0.25915608,0.19125858,0.30891058,0.74084395,0.117652,249.47119,93.550812,69.041,111.51131,267.4317,42.470314,6,1,4,0.14721088,0.18498367,0.2962963,2.9233,50.770454,11.375222,54.193081,0,13.232388,3.185575,0,52.929554,75.473625,148.26418,9.85326,47.724434,65.730568,13.232388,9.6542244,0,128.40317,11.375222,133.30406,74.599998,0.41024774,5.9068904,3.0703111,9.2626076,360.98251,506.49457,27.133842,0,0,0,257.49457,16.917038,54.267685,376.46799,1489,67,164,0.65632766,0.063586824,0.0,1,0,0 314,Fc1c(N2C[C@H](N[C@H](C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1,Sparfloxacin,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,I ,0,Rodgers,,,,2/3,Zhu Fourches Rodgers,Positive,1,56.029446,0,0,3,5,4,0,6,0,50,4,8,28,19,88.619804,1.7723961,0,0,19,0,2,22,0,4,3,0,0,1.6488504,-2.7763262,-0.56345278,0.54764867,2.7650313,-2.9346011,-0.50283325,0.62531018,2.8104007,-2.4888225,-0.35898575,0.70711988,3.0322769,32.332554,3,0.096774191,6,53,3,31,3,3,0.096774191,44,0,20.325544,15.629245,11.637828,12.463737,13.201285,9.2982807,5.8263688,6.6959419,2,0,0.81279165,11,0,-0.84173042,-0.43126547,0.06803719,2.8496916,-1.3346509,-0.37283126,0.15622495,2.8709123,-0.5149557,-0.22010073,0.17058685,3.1166115,21.240376,7.921875,3.5496745,16.714622,6.1750321,2.7482944,3.6861906,7,4,1,0,1.36,-3.40487,9.745369,1,1,20,1,4,5,0,5.6269999,-5.6269999,2.5626056,-2.5626056,0.11548004,0.12775053,125.08001,26.572578,28.065578,18.041691,18.782692,14.708499,0,54.89798,0,0,0,23.817272,33.784962,7.9044313,0.71848071,0.34239355,0.18628068,0.28151926,0.65760642,0.095238589,252.65784,120.40465,65.50666,98.997856,231.25105,33.491192,0.45454547,0.83333331,5.6269999,-5.6269999,0.1254665,0.15994313,0.61975819,0.28338858,0.11855173,0.38024181,0.71661144,0.26169005,217.9415,99.655205,41.689392,133.71419,252.00049,92.024803,6,0,4,0.1254665,0.15994313,1,1.8672,57.156567,13.433075,54.050159,62.264381,27.047791,3.185575,0,17.214357,37.736813,104.8425,10.05934,47.724434,29.920227,67.886642,18.317057,8.2702427,87.848358,50.312233,66.652031,98.900002,0.39893496,5.9541965,3.2148395,9.3676682,351.6557,482.78793,13.566921,0,0,17.742489,237.80576,23.167019,64.125832,392.40601,1781,55,158,0.045575596,0.13512339,0.0,0,0,1 315,Fc1c(c2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(NCC1)C)C,Grepafloxacin,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,54.372444,0,0,2,3,4,0,6,0,48,3,7,26,18,79.750305,1.6614647,0,0,19,0,1,22,0,3,3,0,0,1.5867532,-2.7483337,-0.54304802,0.55065811,2.7634265,-2.9127576,-0.49944648,0.59251231,2.8107796,-2.4565697,-0.36120316,0.69389862,3.0319798,31.789555,3,0.10344828,6,51,3,29,3,3,0.10344828,42,0,18.585058,14.881037,11.844935,12.72325,12.379918,8.977253,5.9181204,6.9375238,1,1,0.77294803,11,0,-0.84301507,-0.43866119,0.064817138,2.8128276,-1.1546136,-0.36233097,0.14339304,2.850682,-0.51321518,-0.22116584,0.18032686,3.0887277,19.322235,7.4380164,3.3378685,15.021054,5.7200522,2.5470986,3.304662,6,2,1,0,1.756,-3.22227,9.4370975,0,1,20,1,4,5,0,4.8309999,-4.8309999,2.0811601,-2.0811601,0.14219436,0.15730372,148.29985,15.230323,19.848398,0,18.782692,14.708499,0,69.361427,0,0,0,11.908636,27.133842,7.9044313,0.75857329,0.34908757,0.14090635,0.24142674,0.6509124,0.10052039,252.73999,116.30833,46.946907,80.438103,216.86977,33.491192,0.45454547,0.83333331,4.8309999,-4.8309999,0.14613952,0.18629684,0.6402182,0.28681025,0.1051638,0.3597818,0.71318972,0.25461799,213.30669,95.558891,35.038273,119.87141,237.6192,84.833138,6,0,4,0.14613952,0.18629684,0.53846157,2.06582,24.259378,13.433075,40.94717,80.703964,30.233366,3.185575,0,34.85754,37.736813,87.125641,9.6365004,47.724434,14.960114,58.765621,17.520662,5.513495,72.594353,68.751808,66.652031,72.879997,0.42228913,5.8579812,3.2009199,9.1441975,333.1781,464.97433,13.566921,0,0,0,241.79372,23.167019,46.383339,359.401,1499,49,146,0.13201544,0.21617274,0.0,0,0,1 316,Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NCC1)C)CC,Lomefloxacin ,,,,,,,,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,2/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,49.409065,0,0,2,3,4,0,6,0,44,3,7,25,17,78.507729,1.7842665,0,0,17,0,2,19,0,3,3,0,0,1.8327286,-2.7463515,-0.56197751,0.5492689,2.6615555,-2.9129312,-0.48161992,0.63646281,2.5642986,-2.4564698,-0.3766371,0.70798016,2.9460135,29.712933,3,0.11111111,6,46,3,27,3,3,0.11111111,37,0,18.3006,13.974545,10.560478,11.438793,11.845443,8.1148748,4.8087306,5.7507834,1,1,0.81114972,11,0,-0.84254014,-0.44290251,0.034729455,2.7322302,-1.1546118,-0.382016,0.19102561,2.7490885,-0.5133059,-0.20441447,0.15691601,2.9993343,19.753086,7.9349999,3.7040815,15.070724,5.9808254,2.7664547,3.6054149,6,2,1,0,1.299,-3.1316099,8.7784777,0,1,17,1,3,5,0,4.677,-4.677,2.2163012,-2.2163012,0.13352381,0.14771198,138.85051,21.929874,19.848398,9.0208454,18.782692,14.708499,0,31.002581,18.747677,0,0,23.817272,27.133842,7.9044313,0.72163475,0.32737577,0.17741114,0.27836525,0.67262423,0.10095413,239.39989,108.6058,58.855545,92.346733,223.14081,33.491192,0.45454547,0.83333331,4.677,-4.677,0.15095146,0.19243105,0.59889948,0.26482973,0.10561758,0.40110052,0.7351703,0.29548293,198.68288,87.856361,35.038273,133.06374,243.89026,98.025467,6,0,3,0.15095146,0.19243105,1,1.7539999,24.259378,13.433075,46.08622,99.143539,27.047791,3.185575,0,34.85754,0,102.08575,8.9104996,47.724434,29.920227,67.886642,10.353119,5.513495,34.85754,87.191391,66.652031,72.879997,0.42433795,5.7548876,3.1940773,9.0238934,331.74661,433.1543,13.566921,0,0,0,242.49762,23.167019,46.383339,351.353,1362,47,134,0.20253873,0.063627928,0.0,0,0,0 317,Fc1c2cc([nH]c2ccc1OC1=NC=Nn2c1c(C)c(OC[C@H](O)C)c2)C,Brivanib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,53.472069,0,0,3,4,4,0,14,0,46,2,6,27,18,79.907715,1.7371243,0,0,19,0,1,19,0,4,3,0,0,1.38885,-2.5061083,-0.54933459,0.62175721,2.5102406,-2.6066682,-0.48007536,0.61172181,2.4761655,-2.2825933,-0.36021513,0.6974476,2.73209,29.765932,4,0.13333334,15,49,2,30,4,5,0.16666667,32,0,19.129028,15.154524,11.671208,13.016144,12.935561,8.5323467,5.2623076,6.6815405,1,0,0.78417206,14,0,-0.86080986,-0.44196159,0.075688682,2.5568631,-0.93214297,-0.3611719,0.15228747,2.64556,-0.52382463,-0.19497308,0.16590621,2.8434651,20.280001,8.3935947,4.1599998,14.922391,6.0976892,2.9934645,3.3700778,7,2,1,0,3.375,-3.9567699,9.8377609,0,1,20,1,4,5,0,4.4089999,-4.4109998,2.3593843,-2.3593843,0.088948451,0.16520213,56.204655,74.918358,40.660385,17.639858,23.273705,0,0,93.007744,0,0,9.4210396,17.591211,2.503756,10.408187,0.84440869,0.38460886,0.088254064,0.15559132,0.61539114,0.06733726,291.85205,132.93195,30.503155,53.776859,212.69696,23.273705,0.5,1,4.4089999,-4.4109998,0.15536402,0.15416005,0.62095314,0.3344776,0.16787857,0.37904686,0.6655224,0.21116829,214.61935,115.60513,58.023685,131.00955,230.02377,72.985863,7,0,4,0.15536402,0.15416005,0.5925926,3.11554,47.385002,6.5911713,49.160725,20.926258,8.69907,33.448536,0,74.861008,0,125.42501,10.03935,0,97.570221,25.906548,25.654575,4.7171016,70.143913,25.74086,116.76357,84.129997,0.41024774,5.9068904,3.5260503,9.2101669,345.62891,472.32492,17.607372,0,0,5.6825762,248.82959,40.243805,36.856869,370.384,1889,44,148,0.22782332,0.83009624,0.3,0,0,0 318,Fc1c2cc([nH]c2ccc1Oc1ncnc2c1cc(OC)c(OCCCN1CCCC1)c2)C,Cediranib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,69.366409,0,0,3,4,5,0,19,0,60,1,6,33,24,97.180183,1.6196697,0,0,25,0,1,27,0,4,3,0,0,1.1316648,-2.6255717,-0.54728431,0.47794718,2.697608,-2.6868389,-0.51683217,0.62939847,2.710695,-2.3566577,-0.29740778,0.69011211,2.965153,41.747589,8,0.21621622,21,64,0,37,4,8,0.21621622,43,0,22.785881,18.8582,15.413849,16.965891,16.118525,11.257431,7.1427345,8.8433371,0,0,0.74829572,18,0,-0.86414844,-0.43626356,-0.018341444,2.6744232,-0.95916724,-0.32960832,0.14253925,2.7911661,-0.52623183,-0.1888063,0.14410582,2.9433084,24.68371,11.372781,5.7131519,19.099548,8.7249107,4.3557286,5.0497532,7,1,1,1,4.3777399,-5.8794599,12.522299,0,1,26,0,5,9,3,4.3610001,-4.3649998,2.5152948,-2.5152948,0.07312616,0.14235573,117.77841,66.513245,50.877872,30.58939,0,0,0,132.51079,0,0,0,23.273788,2.503756,5.1444035,0.92795306,0.38079196,0.072046943,0.072046943,0.61920804,0,398.26971,163.43274,30.921947,30.921947,265.75891,0,0.5,1,4.3610001,-4.3649998,0.10777345,0.18556701,0.6456055,0.24571465,0.053757373,0.3543945,0.75428534,0.30063713,277.0885,105.45868,23.072216,152.10316,323.73297,129.03094,9,0,5,0.10777345,0.18556701,0.66666669,5.2242198,32.999664,36.695374,25.906548,76.244995,2.7567475,35.383869,0,114.43565,56.605217,68.831017,12.49437,0,84.655151,25.906548,23.301632,9.4342031,161.60667,76.244995,68.709885,72.5,0.35823497,6.2094536,3.902771,9.7701092,429.19165,602.05341,16.372663,0,0,5.6825762,345.31259,40.243805,22.055241,450.51398,3562,52,178,0.64533365,0.88815868,1.0,3,3,0 319,Fc1cc(F)c(F)cc1CC(N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1,Sitagliptin,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,47.805897,0,0,2,3,4,0,11,0,43,1,5,28,19,83.606613,1.9443398,0,0,16,0,6,15,0,5,1,0,0,1.4730238,-2.6425846,-0.62117016,0.48721027,2.6329091,-2.7713914,-0.48060262,0.61537939,2.6036317,-2.378206,-0.44134942,0.70085555,2.8853452,29.194105,5,0.16666667,11,45,1,30,4,6,0.2,33,0,20.637465,14.309825,9.2675848,10.068549,13.05757,8.2199259,4.2818575,5.1295762,1,1,0.93858397,15,0,-0.83984023,-0.41790798,-0.0093184942,2.668098,-1.3635656,-0.31972858,0.26019999,2.6616964,-0.51577204,-0.21566331,0.16720198,2.8970904,22.68,9.0133333,5.3890305,17.269564,6.7890162,4.027832,4.1872621,6,2,1,0,1.8117599,-3.0741501,8.705246,0,1,16,1,3,5,0,4.9320002,-4.9299998,2.6284335,-2.6284335,0.17212197,0.12677571,71.813759,47.315414,26.258871,29.232254,24.140093,0,9.0455017,23.164757,0,18.842079,35.725906,35.725906,13.566921,6.6511192,0.73899239,0.39145976,0.16382664,0.26100758,0.60854024,0.097180933,252.35304,133.6767,55.943947,89.129539,207.80589,33.185596,0.46666667,0.875,4.9320002,-4.9299998,0.24330901,0.20081136,0.54099554,0.40186611,0.21900393,0.45900443,0.59813386,0.24000052,184.74055,137.23029,74.786026,156.74202,204.2523,81.955994,8,0,3,0.24330901,0.20081136,1,2.86077,32.897186,43.608204,55.207241,18.439579,7.8414154,18.868406,7.7595162,35.286369,18.868406,126.63984,8.3580399,23.862217,128.11011,35.12257,11.823384,32.897186,109.90234,23.698362,0,77.040001,0.38983503,5.9068904,3.7107129,9.2888651,341.48257,433.97076,32.409,0,0,0,240.60043,35.330658,50.151489,407.31799,2281,45,150,0.0070296894,0.23849811,0.0,0,0,1 320,Fc1cc(F)ccc1-c1cc(C(O)=O)c(O)cc1,Diflunisal,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,5/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,31.734344,0,0,1,1,3,0,12,0,26,3,6,18,14,43.35083,1.6673396,0,0,13,0,2,8,0,0,3,0,0,1.9816948,-2.2294397,-0.66163582,0.68814862,2.2556894,-2.117265,-0.53713995,0.83390969,2.4186673,-1.9140946,-0.48240244,0.84426749,2.5697174,12.109656,2,0.10526316,12,27,1,19,1,2,0.10526316,14,0,13.284093,9.022706,6.9641018,8.2840929,8.4860706,5.0053701,3.9760678,5.5993195,0,0,0.85456437,9,0,-0.75824898,-0.4683539,0.11713692,2.2972322,-0.85427374,-0.30500546,0.24014999,2.4465551,-0.42817324,-0.22946268,0.23478799,2.590457,14.409972,5.9698215,3.3217993,10.016016,4.0518394,2.2149982,2.254627,3,2,1,0,3.6110001,-4.0086699,6.153626,0,1,12,1,2,2,0,3.0320001,-3.0320001,1.5651264,-1.5651264,0.18768522,0.22940806,14.463444,36.259377,18.041691,0,20.648346,14.708499,0,51.228157,12.254904,0,0,23.817272,13.566921,15.535081,0.59969777,0.52784503,0.23997092,0.4003022,0.47215497,0.16033128,132.24757,116.40233,52.919273,88.276115,104.12135,35.356846,0.44444445,0.80000001,3.0320001,-3.0320001,0.2091029,0.21437995,0.70770103,0.57340187,0.13196769,0.29229897,0.42659813,0.16033128,156.06483,126.4487,29.102001,64.458847,94.074989,35.356846,5,0,2,0.2091029,0.21437995,1,3.0355999,25.385227,7.7454643,18.242037,25.385227,27.047791,0,0,112.23026,0,35.163654,6.04181,23.862217,55.305454,43.627262,8.4290028,6.37115,105.85911,7.7454643,0,57.529999,0.52150291,5.2479277,2.9615283,8.0485153,220.52368,292.78073,0,0,0,0,151.79407,14.708499,40.700764,250.2,597,28,92,0.18226235,0.02120835,0.0,0,0,1 321,Fc1cc(F)ccc1C(O)(Cn1ncnc1)Cn1ncnc1,Fluconazole,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,39.397514,0,0,2,3,5,0,16,0,34,1,6,22,11,64.338692,1.8923146,0,0,13,0,2,12,0,6,1,0,0,1.7139099,-2.5515108,-0.61341786,0.56768495,2.6110854,-2.4828672,-0.46844169,0.77869219,2.6972194,-2.3281541,-0.4077138,0.77940202,2.8262873,22.124483,5,0.20833333,16,36,0,24,4,5,0.20833333,20,0,15.57914,11.34209,7.4556656,8.5960121,10.566298,6.3947587,2.6951406,3.4621084,0,0,0.8534264,9,0,-0.82598299,-0.42112628,0.002617581,2.5626822,-0.89942437,-0.30203456,0.19309296,2.6269352,-0.51470155,-0.19297661,0.1932752,2.800801,16.84375,7.2664361,4.1103301,11.702123,4.9526834,2.7628069,2.6344051,7,1,1,0,-1.124,-2.3195601,7.5367618,0,1,16,1,3,5,0,4.1999998,-4.198,2.1268198,-2.1268198,0.099104241,0.17875184,14.463444,56.242352,120.05094,0,10.324173,0,0,12.254904,12.254904,0,18.842079,35.182423,0,7.7675405,0.81462306,0.3003028,0.14945212,0.18537694,0.6996972,0.035924815,234.10863,86.301849,42.949963,53.274136,201.08092,10.324173,0.44444445,0.80000001,4.1999998,-4.198,0.10095238,0.16841353,0.59232956,0.35063097,0.13214004,0.40767041,0.64936906,0.27553037,170.22531,100.7653,37.974773,117.15745,186.61746,79.182678,5,0,3,0.10095238,0.16841353,0.5,1.5801001,25.385227,70.450218,18.242037,0,3.185575,0,0,120.07167,0,66.799385,7.0825801,0,125.75567,18.242037,3.185575,0,156.95082,0,0,81.650002,0.46637034,5.5849624,3.0211732,8.6635313,287.38275,358.87805,30.207232,0,0,0,132.092,99.162071,43.774151,306.276,1000,30,116,0.099339604,0.063571438,0.0,0,0,1 322,Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(N3CC(NCC3)C)cc12,Temafloxacin,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Zhu LiuZ_Pfizer Ekins,Positive,1,56.339275,0,0,3,4,4,0,12,0,48,3,7,30,22,86.51622,1.8024213,0,0,21,0,3,18,0,3,3,0,0,1.5829098,-2.7480233,-0.62325531,0.6184411,2.659128,-2.9126906,-0.5190292,0.79634058,2.5659387,-2.4563498,-0.42713669,0.78836727,2.9457166,29.822725,3,0.090909094,12,51,3,33,3,3,0.090909094,36,0,21.576622,15.954803,12.162772,13.714814,14.256927,9.3195133,5.9170079,7.659833,1,1,0.83076626,12,0,-0.84301853,-0.44590971,0.068600394,2.7579017,-1.1546113,-0.36411464,0.22779027,2.8125248,-0.51317698,-0.21583609,0.19389452,3.0407603,23.168043,9.469388,4.7155271,16.881966,6.8190756,3.3673959,3.8373134,6,2,1,0,2.8410001,-4.9232402,10.375937,0,1,23,1,4,5,0,5.198,-5.198,2.4272616,-2.4272616,0.12192391,0.13487384,123.28571,38.991417,37.890087,0,18.782692,14.708499,0,67.767296,0,0,0,35.725906,27.133842,7.9044313,0.7198866,0.37220645,0.19012925,0.2801134,0.62779355,0.089984156,267.93451,138.53148,70.764183,104.25537,233.6584,33.491192,0.5,1,5.198,-5.198,0.13582148,0.17314352,0.6779294,0.39975461,0.094140857,0.3220706,0.60024542,0.22792973,252.31847,148.78462,35.038273,119.87141,223.40526,84.833138,6,0,4,0.13582148,0.17314352,1,3.2049,24.259378,13.433075,55.207241,80.703964,27.047791,3.185575,0,105.43027,0,86.476601,10.4624,47.724434,44.880341,77.00766,10.353119,8.2702427,105.43027,68.751808,33.326015,72.879997,0.37824166,6.044394,3.3516304,9.5639143,372.18988,502.41205,13.566921,0,0,0,283.65268,23.167019,46.383339,417.38699,2246,55,164,0.086359993,0.39822447,0.3,2,1,1 323,Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N1CC2C(C1)C2N,Trovafloxacin,1,Zhu Calibration,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/6,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,53.678894,0,0,2,3,5,0,12,0,45,3,8,30,19,84.581696,1.8795931,0,0,20,0,3,15,0,4,3,0,0,1.380185,-2.5125904,-0.65478325,0.59587044,2.9279847,-2.6809657,-0.53132367,0.76997644,2.8455744,-2.2177389,-0.44050103,0.76098716,3.1864963,26.543104,3,0.088235296,12,49,3,34,3,3,0.088235296,34,0,21.317108,15.34961,11.033015,12.455301,14.256927,9.2113791,5.6705561,7.1742344,2,2,0.87136358,13,0,-0.83153808,-0.47593659,0.067015536,2.7193933,-1.3635869,-0.42029452,0.25180119,2.7469523,-0.4918353,-0.22785443,0.18005496,2.9919512,21.82526,8.0939837,3.5702479,15.831302,5.8011165,2.5371871,3.0613074,7,3,1,0,1.738,-4.1863298,9.9379511,0,1,24,1,5,3,1,6.0359998,-6.0359998,2.5722158,-2.5722158,0.11505353,0.12727319,88.38913,30.235022,59.869381,9.0208454,18.782692,14.708499,0,36.764713,0,0,0,41.408482,27.133842,14.418659,0.6582287,0.35137865,0.24347922,0.34177133,0.64862132,0.098292097,224.2791,119.72569,82.960983,116.45218,221.00557,33.491192,0.46153846,0.85714287,6.0359998,-6.0359998,0.11696488,0.14546058,0.56936717,0.43649212,0.13862854,0.43063283,0.56350785,0.29200429,194.00119,148.72652,47.235077,146.73007,192.00475,99.494995,7,0,5,0.11696488,0.14546058,0.76666665,2.1951001,39.145817,30.218605,55.207241,62.264381,35.869385,3.185575,0,87.787094,0,52.292927,9.9909697,47.724434,61.665871,67.818504,10.353119,40.309776,87.787094,50.312233,0,99.760002,0.38632196,6.0874629,3.3920598,9.5567102,340.73126,477.82465,19.249496,0,0,0,209.15421,45.548145,64.125832,416.35898,2266,53,174,0.11034351,0.30310026,0.1,1,1,1 324,Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N1CC2C(C1)C2NC(=O)C(NC(=O)C(N)C)C,Alatrofloxacin mesylate,1,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,,,,1,1,Chen,3/3,Zhu Fourches Chen,Positive,1,74.710823,0,0,3,5,7,0,12,0,65,5,12,40,23,121.27177,1.8657196,0,0,26,0,3,25,0,6,5,0,0,1.2136186,-2.561142,-0.62608141,0.5784294,2.9395852,-2.816184,-0.5010519,0.6904965,2.8521745,-2.2884378,-0.40463796,0.73521101,3.1932805,40.711174,7,0.15909091,12,69,5,44,4,9,0.20454545,52,0,29.040724,21.320808,15.187716,16.764702,18.86599,12.429029,7.4026065,8.9956017,4,4,0.84709573,19,0,-0.83298039,-0.45038432,0.059698485,2.8407156,-1.3634787,-0.41143423,0.16276334,2.8302679,-0.50958484,-0.22747263,0.16962893,3.1016536,31.425619,12.545333,6.1773615,22.940887,9.0790997,4.4436011,5.2070651,11,5,0,2,0.91600001,-5.1858902,13.533077,0,1,24,0,5,7,3,8.5970001,-8.5970001,3.8684783,-3.8684783,0.076501012,0.090714052,109.71606,46.177139,63.015343,26.258871,44.681755,14.708499,0,74.260063,0,0,0,41.408482,54.267685,14.692442,0.65297711,0.37741992,0.22561669,0.34702289,0.62258005,0.1214062,319.42749,184.62868,110.36861,169.75887,304.55768,59.390255,0.47368422,0.89999998,8.5970001,-8.5970001,0.08212167,0.11515645,0.54298252,0.3600553,0.15258542,0.45701745,0.63994467,0.30443206,265.61963,176.13414,74.6427,223.5667,313.05222,148.924,10,0,5,0.08212167,0.11515645,0.82499999,1.2045,75.16732,40.736172,110.89561,62.264381,35.869385,3.185575,0,87.787094,0,118.94495,13.51191,95.448868,61.665871,103.84,18.317057,40.309776,87.787094,60.8298,66.652031,157.96001,0.30726835,6.4594316,4.0240178,10.336679,489.18634,659.3316,46.383339,0,0,11.365152,281.37021,71.447205,102.62482,558.51697,5797,69,222,0.16984719,0.60079908,0.6,2,2,1 325,Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N1C[C@@H](N)CC1,Tosufloxacin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.918896,0,0,2,4,5,0,12,0,44,3,8,29,18,83.391235,1.8952553,0,0,19,0,3,15,0,4,3,0,0,1.5865666,-2.5218041,-0.63708991,0.62274337,2.6945937,-2.7390356,-0.54488981,0.79138499,2.6166682,-2.2675285,-0.45560405,0.7720722,2.9682937,26.543104,3,0.09375,12,47,3,32,3,3,0.09375,32,0,20.869514,14.902017,10.585422,12.007708,13.756927,8.7113791,5.1705561,6.6742344,1,0,0.86530131,12,0,-0.83565712,-0.45831412,0.074446991,2.684083,-1.3634498,-0.38307586,0.26067165,2.7212005,-0.5206514,-0.22747041,0.18622683,2.9607809,22.203125,8.859375,4.3452711,16.562387,6.5344286,3.178328,3.7319221,7,3,1,0,1.9579999,-4.0865998,9.701334,0,1,22,1,4,4,0,5.7579999,-5.7579999,2.5802746,-2.5802746,0.11469419,0.12687568,88.38913,30.235022,59.869381,9.0208454,18.782692,14.708499,0,45.466026,0,0,0,41.408482,27.133842,14.418659,0.66673923,0.36753014,0.23741628,0.33326077,0.63246983,0.0958445,232.98041,128.427,82.960983,116.45218,221.00557,33.491192,0.5,1,5.7579999,-5.7579999,0.12261201,0.17193469,0.57108742,0.42562291,0.13517651,0.42891258,0.57437706,0.29373607,199.55655,148.72652,47.235077,149.87604,200.70607,102.64095,6,0,4,0.12261201,0.17193469,1,2.3392,39.145817,30.218605,55.207241,62.264381,27.047791,3.185575,0,87.787094,18.868406,52.292927,9.7546701,47.724434,61.665871,58.99691,10.353119,40.309776,106.6555,50.312233,0,99.760002,0.38828552,6,3.306313,9.4664297,349.43259,467.29153,19.249496,0,0,0,220.54562,45.548145,64.125832,404.34799,2039,52,160,0.093179464,0.41697976,0.1,0,1,0 326,Fc1cc(F)ccc1[C@@]1(OCC(C1)COc1ccc(N2CCN(CC2)c2ccc(N3C=NN(C(C(O)C)CC)C3=O)cc2)cc1)Cn1ncnc1,Posaconazole,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,6,1,,,,,,,,,,,,,,3/3,Zhu LiuR LiuZ_SIDER,Positive,1,106.24731,0,0,3,4,7,0,23,0,93,1,8,51,35,154.91466,1.6657491,0,0,37,0,2,42,0,8,4,0,0,0.80424327,-2.7236185,-0.59180701,0.61465985,2.7741082,-2.8536103,-0.51732117,0.69564408,2.8289065,-2.4150679,-0.42369059,0.80123514,2.9976499,64.330696,12,0.21052632,23,99,2,57,6,12,0.21052632,74,0,35.536594,28.684511,22.678915,25.114309,24.724316,17.32111,10.588658,12.978878,4,3,0.76095009,27,0,-0.8361401,-0.41080016,0.024420949,2.9499462,-1.0171026,-0.3165257,0.13302611,3.0131724,-0.52888173,-0.21587457,0.18731943,3.20945,39.242844,17.853956,9.1836739,29.614786,13.39311,6.860064,7.7771392,12,1,0,3,4.7690001,-7.57165,18.841782,0,1,39,0,7,15,5,8.342,-8.342,4.0595207,-4.0595207,0.086556032,0.096059777,161.67418,147.34621,94.54863,0,10.324173,0,17.440542,146.44444,31.002581,0,18.842079,43.066769,0,12.775052,0.87767249,0.36890119,0.081704035,0.12232752,0.63109881,0.040623482,599.85809,252.13092,55.84182,83.606537,431.33374,27.764715,0.48148149,0.9285714,8.342,-8.342,0.082713977,0.10045552,0.67076528,0.30974007,0.074424669,0.32923472,0.69025993,0.25481007,458.44437,211.69638,50.866627,225.02029,471.76828,174.15367,14,0,7,0.082713977,0.10045552,0.60784316,5.8165002,45.758057,43.056854,56.478073,115.61083,7.5963712,16.663008,0,227.64609,37.736813,152.38773,18.92098,34.862103,121.19525,32.025772,18.879622,8.2702427,283.82248,120.44079,83.437561,111.79,0.25958195,6.83289,4.5890093,10.993138,683.46466,920.94214,43.099087,0,0,0,499.93311,91.812096,56.666008,700.79095,13566,85,278,0.14550076,0.88353664,0.8,4,4,1 327,Fc1cc(F)ccc1[C@](O)([C@@H](C)c1ncncc1F)Cn1ncnc1,Voriconazole,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,10,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,45.468102,0,0,2,3,5,0,17,0,39,1,6,25,16,72.463188,1.8580306,0,0,16,0,3,14,0,5,1,0,0,1.8218489,-2.6085682,-0.63358366,0.60004336,2.6619623,-2.523747,-0.46893993,0.80512571,2.7556477,-2.3837361,-0.43659574,0.79087287,2.8827329,24.853897,5,0.18518518,17,41,0,27,5,5,0.18518518,24,0,18.026733,13.143084,9.3259087,10.620955,11.914539,7.3727431,4.0349631,5.0494952,2,0,0.84720606,10,0,-0.8217721,-0.42574117,0.021586427,2.693007,-0.89613664,-0.29874057,0.21270221,2.7678206,-0.51785904,-0.19804306,0.19140869,2.9278283,19.753086,8.3471403,4.2958579,14.098056,5.8667183,2.9846303,3.3083727,6,1,1,0,0.375,-3.4146099,8.6264944,0,1,17,1,3,5,0,4.3569999,-4.3559999,2.2318666,-2.2318666,0.094415717,0.17087589,31.524988,62.230106,94.54863,9.0208454,10.324173,0,0,12.254904,31.002581,0,9.4210396,52.773636,0,7.7675405,0.77914518,0.35285395,0.18867911,0.22085483,0.64714605,0.03217572,250.0031,113.2197,60.541176,70.865349,207.64874,10.324173,0.5,1,4.3569999,-4.3559999,0.10787239,0.16230486,0.68763942,0.33950198,0.10669889,0.31236061,0.66049802,0.2056617,220.64178,108.93546,34.236309,100.22666,211.93298,65.990349,5,0,3,0.10787239,0.16230486,1,2.7548001,25.385227,68.796165,27.363054,0,5.9423227,0,4.4107962,120.5005,0,96.645935,8.1003799,0,139.06174,27.363054,10.353119,0,138.94008,0,33.326015,76.720001,0.42433795,5.7548876,3.0816271,9.0474463,320.86844,412.31528,26.468767,0,0,0,191.33801,74.371552,40.03569,349.31598,1359,41,132,0.32962382,0.16588877,0.5,0,0,1 328,Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1N1CCOCC1,Linezolid,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,48.56086,0,0,1,2,3,0,6,0,44,1,4,24,15,77.021545,1.7504896,0,0,16,0,1,20,0,3,4,0,0,1.4985539,-2.6626647,-0.51375324,0.41729084,2.6447823,-2.7817721,-0.47643608,0.56899607,2.5277388,-2.3860903,-0.28786483,0.62180257,2.8961072,33.435139,4,0.15384616,6,46,2,26,4,5,0.1923077,38,0,17.104084,13.457427,10.052042,10.828063,11.541714,7.891995,4.0545306,4.8601732,1,1,0.79510444,14,0,-0.83346105,-0.44144678,0.01162704,2.6266758,-1.1620245,-0.39264876,0.10981474,2.637917,-0.51426774,-0.19481827,0.14825369,2.8877134,18.781065,8.5895061,4.8034024,14.455656,6.53057,3.6198106,3.9334865,7,1,1,0,0.37099999,-2.40044,8.5442438,0,1,17,1,3,6,0,4.8150001,-4.8150001,2.3665576,-2.3665576,0.1555434,0.15939498,94.881905,100.9791,13.925775,8.6190128,12.949531,0,19.199511,36.764713,0,0,0,25.475557,16.070677,2.6406472,0.76973021,0.24419314,0.13329117,0.23026982,0.75580686,0.096978642,255.1705,80.951591,44.186882,76.335922,250.55482,32.14904,0.5,1,4.8150001,-4.8150001,0.16199377,0.17403945,0.51547509,0.24419314,0.097368382,0.48452491,0.75580686,0.38715652,170.8833,80.951591,32.278244,160.62311,250.55482,128.34486,7,0,3,0.16199377,0.17403945,1,1.1236,24.259378,12.57542,61.45166,115.61083,0,0,0,52.929554,0,77.661842,8.5730696,69.724205,14.960114,33.380398,6.4686494,5.513495,52.929554,128.18625,33.326015,71.110001,0.43739632,5.7004399,3.5350053,8.8455982,331.50641,424.28516,29.637598,0,0,5.6825762,244.936,34.652798,35.320175,337.35098,1467,35,124,0.082728617,0.14016075,0.0,0,0,1 329,Fc1cc(ccc1-c1ccccc1)C(C(O)=O)C,Flurbiprofen ,,,,,,,,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,0,1,Chen,5/7,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,37.229309,0,0,1,1,2,0,12,0,31,2,4,18,15,44.87101,1.4474519,0,0,15,0,1,13,0,0,2,0,0,1.8861228,-2.422215,-0.64845896,0.67949885,2.4733539,-2.3822246,-0.51096642,0.80591482,2.5411935,-2.181901,-0.49955955,0.85429859,2.7194417,16.37269,3,0.15789473,12,32,1,19,3,3,0.15789473,19,0,13.120955,9.9295788,8.6961527,10.120955,8.5922241,5.6701312,5.0534182,6.8601732,1,1,0.74025387,10,0,-0.75300914,-0.44075978,0.061781995,2.401603,-0.87404341,-0.26386139,0.16445385,2.538826,-0.5006094,-0.21605732,0.19305076,2.6880991,14.409972,6.43787,3.5261707,10.131671,4.4235039,2.3817534,2.4898601,2,1,1,0,4.1890001,-4.3388801,6.923377,0,1,12,1,2,3,0,2.753,-2.7539999,1.3188852,-1.3188852,0.20228943,0.2508325,19.270084,34.123089,9.0208454,0,10.324173,14.708499,0,35.419662,85.784325,0,0,11.908636,13.566921,7.7675405,0.7590853,0.63849133,0.13742849,0.24091472,0.36150864,0.10348622,183.61801,154.44708,33.243095,58.275768,87.446686,25.032671,0.5,1,2.753,-2.7539999,0.23937523,0.23602033,0.80831611,0.55185741,0.088197641,0.19168386,0.44814262,0.10348622,195.52664,133.49088,21.334461,46.367134,108.40291,25.032671,5,0,2,0.23937523,0.23602033,1,3.6808,0,7.7454643,32.983234,25.385227,3.185575,0,4.4107962,147.51663,0,48.286129,6.7886801,23.862217,14.960114,34.506245,7.5963712,6.37115,141.14548,7.7454643,33.326015,37.299999,0.52150291,5.2479277,3.0826774,8.026329,241.89377,329.97464,0,0,0,0,185.64005,14.708499,27.133842,244.265,626,27,90,0.20654806,0.052535225,0.0,0,0,1 330,Fc1cc2CCC(Oc2cc1)C(O)CNCC(O)C1Oc2c(cc(F)cc2)CC1,Nebivolol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,60.811825,0,0,2,3,5,0,12,0,54,3,8,29,24,86.560028,1.6029634,0,0,22,0,2,25,0,1,4,0,0,1.1551208,-2.7095568,-0.62943244,0.62025166,2.704385,-2.8740544,-0.59450746,0.72095829,2.6494184,-2.4688454,-0.44644305,0.77507818,2.9361839,34.228176,6,0.1875,12,57,0,32,8,6,0.1875,45,0,20.380104,15.982996,13.016144,14.258784,13.991203,9.9639559,7.4828343,9.0488091,4,4,0.7777763,18,0,-0.83778763,-0.41835871,0.08888761,2.7928624,-1.1542127,-0.35393223,0.17499153,2.7978671,-0.52521998,-0.22398531,0.17058629,3.0237548,22.203125,10.08,5.6266351,18.487047,8.335042,4.6289225,5.3134594,5,3,1,0,3.2149999,-4.0030799,10.570834,0,1,22,1,4,8,0,4.552,-4.5539999,2.4357262,-2.4357262,0.086193718,0.1592748,77.569283,79.190613,26.660704,0,20.648346,0,0,112.75175,0,0,0,23.817272,0,20.679483,0.81970119,0.43520874,0.12315141,0.18029879,0.56479126,0.05714738,296.17236,157.2485,44.496754,65.145103,204.06894,20.648346,0.5,1,4.552,-4.5539999,0.087873459,0.19762845,0.73444068,0.33888,0.057233557,0.26555929,0.66112,0.20832573,265.36624,122.44326,20.679483,95.95121,238.87419,75.271721,9,0,4,0.087873459,0.19762845,0.55172414,2.3635399,90.780983,0,44.116634,36.879158,6.37115,37.736813,0,105.85911,37.736813,40.407082,10.31573,0,102.69045,36.252789,42.732601,0,181.33273,36.879158,0,70.949997,0.38828552,6,3.8814707,9.3717394,361.31744,521.28229,5.0075121,0,0,0,295.71112,0,37.823929,405.44098,2692,46,154,0.22549106,0.084775493,0.6,0,0,0 331,Fc1cc2c(-n3c(CN(C)C2=O)c(nc3)C(OCC)=O)cc1,Flumazenil,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,,,,1/6,Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers,Negative,0,41.9981,0,0,1,1,3,0,11,0,36,0,3,22,13,64.701195,1.7972555,0,0,15,0,1,14,0,3,3,0,0,1.8203644,-2.4615908,-0.50249457,0.53420222,2.4769783,-2.5063548,-0.37305292,0.62390441,2.4885666,-2.180258,-0.31339005,0.73839521,2.7600586,25.619898,2,0.083333336,11,38,2,24,3,3,0.125,25,0,15.853006,12.167965,9.2236147,10.284093,10.524076,6.8129902,3.5486941,4.5816817,0,0,0.8056497,11,0,-0.84040946,-0.40326047,-0.002917975,2.5795519,-0.9318862,-0.2742033,0.10589999,2.6080158,-0.51380658,-0.17496434,0.176829,2.8514988,16.84375,6.8571429,3.1653478,11.886803,4.7516255,2.1644759,2.567347,6,0,1,0,1.392,-3.17927,7.8398967,0,1,16,1,3,2,0,3.79,-3.79,2.0174074,-2.0174074,0.15568762,0.16631788,48.831005,73.608963,34.523159,6.6995511,0,12.949531,14.708499,55.51239,0,0,0,17.591211,27.133842,2.503756,0.74533647,0.3493863,0.1606084,0.25466353,0.65061373,0.094055131,219.17506,102.7412,47.228809,74.886841,191.32071,27.65803,0.45454547,0.83333331,3.79,-3.79,0.2126649,0.17414248,0.58831775,0.33119768,0.14289415,0.41168225,0.66880232,0.2687881,173.00185,97.392624,42.019726,121.06006,196.66928,79.040337,6,0,3,0.2126649,0.17414248,1,2.0401001,0,34.813183,20.120907,20.926258,56.423504,32.897186,0,72.471832,0,66.725708,7.5481,58.724319,36.769051,9.1210184,8.69907,2.7567475,88.154663,33.930508,66.223206,64.43,0.46637034,5.5849624,3.0554838,8.6511345,294.06192,376.45767,32.816418,0,0,0,196.32805,54.952305,32.816418,303.293,956,41,118,0.01076501,0.1425132,0.0,0,0,0 332,Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CC2C(NCCC2)C1,Moxifloxacin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,60.02803,0,0,2,3,5,0,6,0,53,3,8,29,20,88.547134,1.6707006,0,0,21,0,1,24,0,3,4,0,0,1.4179872,-2.7637379,-0.57996595,0.58146167,2.8090053,-2.8534329,-0.53348005,0.67511094,2.8135908,-2.5028527,-0.38867545,0.74861556,3.0799904,35.891968,4,0.12121212,6,57,3,33,2,4,0.12121212,48,0,20.283728,16.280849,12.836499,13.714814,13.990402,10.162106,6.4906001,7.432653,2,2,0.78621143,12,0,-0.84508342,-0.44673213,0.089191727,2.9308212,-1.1542289,-0.36342025,0.16220775,2.9693787,-0.52573335,-0.23321512,0.18359992,3.1947532,20.877869,8.1647997,3.4565377,16.686287,6.4701514,2.7219315,3.7228553,7,2,1,0,1.892,-3.4136801,10.363347,0,1,24,1,5,5,1,5.0489998,-5.0500002,2.4293742,-2.4293742,0.1218129,0.1418691,149.14024,34.726032,28.306917,0,18.782692,14.708499,0,60.252483,0,0,0,11.908636,27.133842,10.408187,0.76660264,0.30870333,0.13915358,0.23339739,0.69129664,0.09424381,272.42569,109.70315,49.450665,82.941856,245.66438,33.491192,0.5,1,5.0489998,-5.0500002,0.13982967,0.17821783,0.5852946,0.26973233,0.10564283,0.41470537,0.7302677,0.30906254,207.99471,95.854111,37.54203,147.37283,259.51343,109.8308,6,0,5,0.13982967,0.17821783,0.7241379,2.1561,35.259266,13.433075,40.94717,80.703964,31.458588,38.569443,0,34.85754,75.473625,25.717037,10.523,47.724434,25.960001,63.176418,19.578516,5.513495,110.33116,68.751808,35.383869,82.110001,0.39679351,6.044394,3.3193138,9.4594126,355.36752,510.59799,16.070677,0,0,0,258.71075,23.167019,48.887096,401.43799,2006,55,166,0.063133664,0.48699266,0.0,0,0,1 333,Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CCNCC1,Ciprofloxacin,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,1,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,48.185272,0,0,2,3,4,0,6,0,42,3,7,24,16,72.422035,1.7243342,0,0,17,0,1,18,0,3,3,0,0,1.5368611,-2.711587,-0.61865133,0.65067542,2.7630646,-2.8882422,-0.575463,0.6977278,2.8104618,-2.4146452,-0.44564503,0.7901299,3.0312302,27.416725,3,0.11111111,6,45,3,27,2,3,0.11111111,36,0,16.84457,13.088143,10.052042,10.982763,11.558551,8.1338835,5.0098724,6.0244045,0,0,0.79628521,11,0,-0.84370434,-0.46233052,0.12832126,2.705864,-1.1544344,-0.38754296,0.18862976,2.7424564,-0.50361758,-0.248254,0.21933083,2.9862459,17.415638,6.9575,3.1283472,13.555774,5.3523192,2.3863287,3.023118,6,2,1,0,1.0369999,-2.7345901,8.5351715,0,1,20,1,4,5,0,4.8369999,-4.8369999,2.0106671,-2.0106671,0.14717957,0.16281871,137.01929,19.495708,19.848398,0,18.782692,14.708499,0,41.912434,0,0,0,11.908636,27.133842,7.9044313,0.73071861,0.29747304,0.15716344,0.26928139,0.70252693,0.11211795,218.27583,88.859344,46.946907,80.438103,209.85458,33.491192,0.45454547,0.83333331,4.8369999,-4.8369999,0.14595824,0.18606575,0.56507629,0.35353309,0.11729708,0.43492374,0.64646691,0.31762666,168.79614,105.60526,35.038273,129.91777,193.10867,94.879501,6,0,4,0.14595824,0.18606575,1,1.3688999,24.259378,13.433075,36.965202,99.143539,27.047791,3.185575,0,52.500725,37.736813,20.473608,8.7033005,47.724434,14.960114,58.765621,10.353119,5.513495,90.237534,87.191391,0,72.879997,0.44886449,5.7548876,3.1700883,8.9040213,298.71393,416.11597,13.566921,0,0,0,210.17673,23.167019,46.383339,331.34698,1234,43,134,0.031973675,0.063721605,0.0,0,0,1 334,Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CCN(CC1)C,Pefloxacin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.51886,0,0,2,3,4,0,6,0,44,2,6,24,16,74.779785,1.6995406,0,0,17,0,1,20,0,3,3,0,0,1.735075,-2.7456689,-0.51922005,0.46288916,2.644393,-2.8699961,-0.39934459,0.56778663,2.5570898,-2.4507601,-0.28288218,0.67437673,2.9338589,30.92314,3,0.11538462,6,46,3,26,3,3,0.11538462,37,0,17.430357,13.7509,10.767585,11.698306,11.417923,7.9550848,4.4004827,5.4150147,0,0,0.77233899,12,0,-0.85607702,-0.42801952,-0.044632073,2.7129252,-0.9869712,-0.35684019,0.11613926,2.7425101,-0.51185095,-0.16888337,0.14718311,2.990236,18.781065,7.7091413,3.7588758,14.618579,5.9305477,2.867301,3.6123407,6,1,1,0,0.99299997,-2.6403699,8.7376509,0,1,17,1,3,5,0,4.5469999,-4.5469999,1.9972816,-1.9972816,0.14816588,0.16390991,159.8618,19.495708,11.229385,0,18.782692,14.708499,0,47.748497,18.747677,0,0,11.908636,27.133842,7.7675405,0.76198888,0.33583719,0.13874392,0.23801111,0.66416281,0.099267192,257.08307,113.30619,46.810017,80.301208,224.07809,33.491192,0.5,1,4.5469999,-4.5469999,0.15526721,0.18429734,0.53289795,0.26102501,0.10344697,0.46710205,0.73897499,0.36365506,179.7914,88.065742,34.901382,157.59288,249.31854,122.69151,6,0,3,0.15526721,0.18429734,1,1.5686001,6.2486277,16.557388,32.983234,117.58311,27.047791,36.082764,0,52.500725,0,53.799622,8.9179296,47.724434,18.084427,40.754871,6.37115,5.513495,52.500725,105.63097,66.223206,64.089996,0.43739632,5.7004399,3.2622094,8.8878527,337.38428,431.62784,13.566921,0,0,0,255.46761,23.167019,40.700764,333.36301,1277,43,128,0.23098005,0.071946695,0.0,0,0,0 335,Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CCNCC1,Norfloxacin,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,moderate hepatotoxic,1,LiuZ_OBrien,,,A ,1,Rodgers,,,,6/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers,Positive,1,46.425274,0,0,2,3,4,0,6,0,41,3,7,23,15,71.091209,1.7339319,0,0,16,0,1,18,0,3,3,0,0,1.7566913,-2.7117779,-0.60581964,0.60329217,2.6170702,-2.8882546,-0.52639931,0.65133613,2.5307124,-2.4147577,-0.39247489,0.76564211,2.9091895,27.416725,3,0.12,6,43,3,25,3,3,0.12,34,0,16.560114,12.803686,9.7675848,10.698306,11.024076,7.5825224,4.4004827,5.4150147,0,0,0.78735077,11,0,-0.8437053,-0.45257831,0.082223162,2.6695392,-1.1544342,-0.40049192,0.16936722,2.7020478,-0.50768256,-0.22475778,0.18515715,2.9507172,17.811199,7.4861112,3.52,13.701937,5.6852231,2.6471655,3.3868942,6,2,1,0,0.72500002,-2.5094199,8.2837343,0,1,17,1,3,5,0,4.6370001,-4.6370001,1.9952674,-1.9952674,0.14831544,0.16407537,147.06564,19.495708,19.848398,0,18.782692,14.708499,0,24.509808,18.747677,0,0,11.908636,27.133842,7.9044313,0.74061042,0.29088306,0.15139019,0.25938961,0.70911694,0.1079994,229.66724,90.204391,46.946907,80.438103,219.90094,33.491192,0.45454547,0.83333331,4.6370001,-4.6370001,0.15225361,0.19409101,0.53851134,0.28442797,0.11298829,0.46148866,0.71557206,0.34850037,166.99524,88.202629,35.038273,143.11011,221.90271,108.07183,6,0,3,0.15225361,0.19409101,1,1.2264,24.259378,13.433075,32.983234,117.58311,27.047791,3.185575,0,52.500725,0,53.799622,8.4552002,47.724434,14.960114,58.765621,6.37115,5.513495,52.500725,105.63097,33.326015,72.879997,0.45137304,5.643856,3.1655307,8.773262,310.10535,405.58289,13.566921,0,0,0,221.56815,23.167019,46.383339,319.336,1116,41,122,0.13631919,0.063615546,0.0,0,0,1 336,Fc1cc2c(cc1)C(C(C)C)[C@](OC(=O)COC)(CC2)CCN(CCCc1[nH]c2c(n1)cccc2)C,Mibefradil,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/3,Zhu LiuZ_Pfizer Ekins,Negative,0,82.641136,0,0,3,4,5,0,15,0,74,2,7,36,28,109.68708,1.4822578,0,0,29,0,1,38,0,3,3,0,0,1.3358246,-2.8064342,-0.49820969,0.48376825,2.7945325,-2.8077722,-0.37311834,0.59025568,2.830308,-2.5581255,-0.33655986,0.66470689,3.0407209,51.494865,11,0.2820513,16,77,1,39,8,12,0.30769232,60,0,25.708532,21.850143,18.853006,20.302753,17.3085,12.923697,9.3985348,11.158051,2,1,0.70741552,17,0,-0.8617714,-0.37168902,-0.019068541,3.1080582,-0.95352936,-0.27112693,0.097856984,3.1575913,-0.53176051,-0.18208544,0.14436994,3.3439901,28.994083,13.375207,7.3587961,23.501059,10.772646,5.9006023,7.0324612,6,1,1,1,5.5527401,-6.2658701,14.19967,0,1,21,0,4,12,3,4.6149998,-4.6149998,2.6611452,-2.6611452,0.10846178,0.14016362,153.52594,64.583733,35.162701,8.6190128,0,14.708499,0,124.67296,74.260063,0,0,17.591211,13.566921,5.1444035,0.90033704,0.45959216,0.070926182,0.09966296,0.54040784,0.028736772,460.82443,235.23557,36.302536,51.011036,276.59988,14.708499,0.47058824,0.8888889,4.6149998,-4.6149998,0.14279523,0.17551462,0.7189402,0.25997925,0.047392201,0.28105977,0.74002075,0.23366758,367.9791,133.0666,24.25701,143.85637,378.76886,119.59935,9,0,4,0.14279523,0.17551462,0.3611111,5.2708402,0,27.655308,71.768539,57.805416,13.109866,106.01787,4.4107962,127.79057,56.605217,81.612144,13.95277,45.861992,34.869957,30.317343,13.109866,4.2882738,217.84431,65.55088,134.93309,67.449997,0.3281796,6.2854023,3.8819273,10.045484,511.83545,700.63342,16.070677,0,0,0,423.89694,28.402819,27.435829,495.63898,4374,58,188,0.076534815,0.9510169,1.0,3,4,0 337,Fc1cc2c(nc1N1CC(CN)/C(=N/OC)/C1)N(C=C(C(O)=O)C2=O)C1CC1,Gemifloxacin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,54.280861,0,0,2,4,6,0,6,0,48,3,9,28,14,86.971344,1.8119031,0,0,18,0,1,20,0,5,4,0,0,1.5020827,-2.5401087,-0.61438704,0.63373166,2.7650399,-2.73138,-0.5617283,0.73758173,2.8082638,-2.2804697,-0.42464551,0.8003996,3.0296488,31.51914,5,0.16129032,6,51,4,31,4,5,0.16129032,41,0,19.999271,15.261063,10.844935,11.72325,13.439091,8.9780426,4.8912473,5.7659864,1,1,0.82276529,13,0,-0.8366589,-0.44021156,0.079573773,2.7363815,-1.3634163,-0.40123454,0.17222063,2.7325711,-0.512312,-0.25207293,0.23306699,3.0083153,21.240376,8.6257086,3.8797061,16.161932,6.4922643,2.8975461,3.747412,9,3,1,0,0.242,-2.3387699,9.6931658,0,1,20,1,4,6,1,6.1269999,-6.1269999,2.5794187,-2.5794187,0.11472755,0.12767394,110.65348,55.232677,41.82769,9.0208454,18.782692,14.708499,0,29.65753,0,10.885262,0,17.591211,33.036201,14.418659,0.72306585,0.29675236,0.18280882,0.27693418,0.70324767,0.09412536,257.2775,105.58887,65.046074,98.537262,250.22589,33.491192,0.46153846,0.85714287,6.1269999,-6.1269999,0.11522768,0.16157989,0.41428167,0.34381592,0.17993267,0.58571833,0.65618408,0.40578565,147.40753,122.33478,64.022697,208.40723,233.47998,144.38452,7,1,4,0.11522768,0.16157989,0.75,0.75160003,39.145817,32.975353,48.183968,80.703964,31.458588,57.969303,0,34.85754,37.736813,19.615953,9.8946695,58.943195,51.145504,45.165668,10.353119,37.553028,72.594353,71.50856,35.383869,121.35,0.39893496,5.9541965,3.4222326,9.3398085,355.81476,473.26617,30.134758,0,0,0,198.53659,58.150055,75.011093,389.38699,1953,50,154,0.033597689,0.2124251,0.0,0,0,1 338,Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CCN(CC1)C)C,Levofloxacin,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,6,1,,,,,,0,Ekins,I ,0,Rodgers,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers,Positive,1,52.08086,0,0,2,3,5,0,6,0,46,2,7,26,17,79.831749,1.7354728,0,0,18,0,1,20,0,3,4,0,0,1.6099478,-2.7464559,-0.53128892,0.46531206,2.6530197,-2.8701489,-0.37161919,0.57648861,2.6186156,-2.4524214,-0.28721562,0.68648124,2.9423387,32.839142,2,0.068965517,6,49,3,29,3,2,0.068965517,40,0,18.585058,14.659148,11.267585,12.1459,12.379918,8.5909967,4.601624,5.5436769,1,1,0.79804593,12,0,-0.85578698,-0.43560857,-0.069684349,2.8191056,-0.98742127,-0.36910385,0.121792,2.8533425,-0.51317096,-0.17326753,0.1368853,3.0909255,19.322235,7.4380164,3.3378685,15.021054,5.7200522,2.5470986,3.304662,7,1,1,0,0.67699999,-2.8395901,9.1526031,0,1,21,1,4,4,0,4.7589998,-4.7600002,2.3005683,-2.3005683,0.12863304,0.14773625,138.85051,45.411938,19.687904,0,18.782692,14.708499,0,54.241272,0,0,0,11.908636,27.133842,10.271297,0.75716776,0.30368352,0.14461662,0.24283224,0.69631648,0.098215625,258.19162,103.55505,49.313774,82.804962,237.44154,33.491192,0.5,1,4.7589998,-4.7600002,0.14835049,0.17605042,0.5161196,0.22966386,0.10969359,0.48388043,0.77033615,0.37418684,175.99501,78.31459,37.40514,165.00157,262.68198,127.59644,6,0,4,0.14835049,0.17605042,1,1.3296,17.248516,16.557388,36.965202,120.06979,27.047791,36.082764,0,34.85754,0,59.043053,9.3595304,47.724434,29.084314,40.754871,15.596547,5.513495,34.85754,108.11765,66.223206,73.32,0.42228913,5.8579812,3.219456,9.1354771,340.99658,452.82233,16.070677,0,0,0,256.57614,23.167019,43.204517,361.37299,1484,51,146,0.11215183,0.10777217,0.0,0,0,1 339,Fc1cc2c3N(C=C(C(O)=O)C2=O)[C@H](COc3c1C1(N)CC1)C,Pazufloxacin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,44.126896,0,0,2,3,5,0,6,0,38,3,8,23,15,66.817886,1.7583654,0,0,16,0,1,15,0,2,4,0,0,1.6873773,-2.623796,-0.56324506,0.57053691,2.7907505,-2.7033372,-0.50411052,0.66599441,2.9154799,-2.3473682,-0.36002439,0.73335469,3.0457275,22.753105,2,0.07692308,6,41,3,26,3,2,0.07692308,32,0,16.516144,12.427858,9.3533716,10.231687,10.832023,7.4010472,5.0587306,6.0394588,1,0,0.831451,9,0,-0.81972313,-0.46587729,0.069577746,2.7322669,-1.3370016,-0.37831727,0.14616118,2.7981367,-0.51059628,-0.22618507,0.22002041,3.0019631,16.467455,5.5,2.2892821,12.986715,4.2873621,1.7688698,2.4208152,6,3,1,0,1.212,-3.0827501,7.8470578,0,1,18,1,4,2,0,4.421,-4.4219999,2.0995789,-2.0995789,0.14094689,0.1624689,58.432045,38.712387,36.92593,0,18.782692,14.708499,0,48.405209,0,0,0,11.908636,27.133842,16.922417,0.67103469,0.38381004,0.20580499,0.32896534,0.61618996,0.12316032,182.47557,104.3701,55.964893,89.456085,167.56155,33.491192,0.44444445,0.80000001,4.421,-4.4219999,0.15969238,0.1985527,0.58488566,0.38457045,0.16201225,0.41511434,0.61542952,0.25310209,159.04892,104.57688,44.056259,112.88273,167.35478,68.826469,5,0,4,0.15969238,0.1985527,0.39130434,1.8371,47.021389,13.433075,36.965202,46.311485,30.233366,3.185575,0,34.85754,37.736813,56.286304,7.9101701,47.724434,25.960001,37.630558,18.782122,35.653934,72.594353,34.359333,33.326015,92.860001,0.46357921,5.7004399,2.9192085,8.8024168,271.93164,382.82953,16.070677,0,0,0,168.60463,23.167019,60.94701,318.30399,1005,46,136,0.058495149,0.07296443,0.0,0,0,1 340,Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)C(O)CCC2,9-hydroxyrisperidone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,65.846413,0,0,3,4,5,0,9,0,58,1,6,31,21,94.584122,1.6307608,0,0,23,0,1,27,0,4,3,0,0,1.0916024,-2.7843261,-0.59855741,0.55675644,2.7232747,-2.8002741,-0.46830228,0.6377722,2.7647591,-2.5166035,-0.40001389,0.74090314,2.9855068,38.873589,4,0.11428571,10,62,3,35,3,4,0.11428571,49,0,21.534805,17.681242,14.250712,15.258784,15.00804,11.064631,7.6436825,8.8433371,1,1,0.76191378,17,0,-0.85669607,-0.41195261,0.0083133373,2.8892665,-0.97196639,-0.33878714,0.064044498,2.9232521,-0.52132738,-0.19719093,0.16498205,3.1370406,22.775511,9.7001152,4.665741,18.230114,7.7031908,3.683861,4.5300016,7,1,1,0,2.135,-4.2032499,11.484821,0,1,27,1,5,7,1,4.2940001,-4.2940001,2.3416312,-2.3416312,0.10999322,0.16404265,143.59468,23.761095,25.116337,8.458519,10.324173,12.949531,0,113.1487,10.885262,0,0,17.591211,13.566921,13.6699,0.82674241,0.42960179,0.11404699,0.17325762,0.57039821,0.059210628,324.9646,168.862,44.828033,68.101738,224.20433,23.273705,0.47058824,0.8888889,4.2940001,-4.2940001,0.14345598,0.1886353,0.66916323,0.24089202,0.096427232,0.33083677,0.75910795,0.23440954,263.02554,94.686546,37.902298,130.04079,298.37979,92.138496,9,0,5,0.14345598,0.1886353,1,3.2058001,25.385227,33.431927,39.451885,73.758316,2.7567475,32.461971,4.4107962,60.338726,94.342026,48.286129,11.40878,33.596336,82.976097,9.1210184,19.578516,7.4091749,147.27158,81.345016,33.326015,82.169998,0.37643659,6.129283,3.8467605,9.5710564,393.06631,559.7641,30.134758,0,0,0,286.48715,38.500973,43.701679,426.492,3047,54,172,0.07245747,0.84615445,0.6,2,1,0 341,Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)CCCC2,Risperidone,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,8,1,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,6/6,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,65.044411,0,0,3,4,4,0,9,0,57,0,4,30,21,90.050842,1.5798393,0,0,23,0,1,27,0,4,2,0,0,1.0860281,-2.784384,-0.57028472,0.55567503,2.7225466,-2.7979002,-0.45499358,0.6145215,2.7649739,-2.5165627,-0.3664746,0.75792557,2.9850593,38.873589,4,0.11764706,10,61,3,34,3,4,0.11764706,48,0,20.664562,17.363785,14.380469,15.38854,14.597357,10.963062,7.8003125,9.0100031,0,0,0.74466944,17,0,-0.85671043,-0.42057166,-0.0077810748,2.8782761,-0.96731454,-0.30229867,0.11505965,2.9244335,-0.52175909,-0.19398676,0.17997947,3.1277974,21.82526,9.469388,4.5778546,17.332178,7.4565153,3.5831735,4.3079219,6,0,1,0,2.796,-4.2877102,11.336307,0,1,27,1,5,7,1,3.6140001,-3.6140001,1.9910747,-1.9910747,0.1293276,0.17794092,160.82677,19.495708,20.211409,8.458519,0,12.949531,0,113.1487,10.885262,0,0,17.591211,13.566921,5.9023595,0.86943793,0.42057219,0.096754491,0.13056207,0.57942778,0.033807576,333.02637,161.09445,37.060493,50.010021,221.94193,12.949531,0.47058824,0.8888889,3.6140001,-3.6140001,0.17044826,0.2241284,0.7205379,0.22692102,0.078673355,0.2794621,0.77307898,0.20078874,275.99222,86.919006,30.134758,107.04415,296.11737,76.909393,9,0,5,0.17044826,0.2241284,1,4.2350001,0,33.431927,32.983234,73.758316,2.7567475,32.461971,4.4107962,60.338726,113.21043,48.286129,11.2698,33.596336,57.590866,9.1210184,13.109866,7.4091749,166.13998,81.345016,33.326015,61.939999,0.38632196,6.0874629,3.8167973,9.4759521,383.03638,551.24188,30.134758,0,0,0,293.83713,38.500973,30.134758,410.49298,2793,51,166,0.034947954,0.89261043,0.7,0,2,1 342,Fc1cc\2c(NC(=O)/C/2=C\c2[nH]c(C)c(C(=O)NCCN(CC)CC)c2C)cc1,Sunitinib,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,1,1,Chen,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,63.284412,0,0,2,3,3,0,11,0,56,3,6,29,21,88.72242,1.5843289,0,0,22,0,1,27,0,4,2,0,0,1.5433013,-2.681778,-0.48516566,0.49014807,2.5754809,-2.7913547,-0.35873443,0.56929249,2.5205898,-2.3993621,-0.26473621,0.68735892,2.8499737,36.595589,7,0.22580644,11,58,3,31,7,8,0.25806451,44,0,21.129028,17.279503,14.137828,15.430357,13.849774,9.8790646,6.7295976,8.351737,0,0,0.72914791,15,0,-0.85954738,-0.39910302,0.010490202,2.6894245,-1.1614857,-0.27644539,0.12266264,2.7318184,-0.52169383,-0.1759772,0.15979221,2.9712179,23.658689,10.543388,5.4375181,17.458506,7.6895647,3.9314985,4.629252,6,3,1,0,2.734,-4.0560999,11.173675,0,1,16,1,3,7,0,4.7810001,-4.7820001,2.3590207,-2.3590207,0.10895856,0.15165101,127.30001,28.178175,9.0208454,25.857038,0,25.899061,0,115.10816,37.495354,0,0,11.908636,27.133842,0.41067299,0.83994532,0.47036767,0.096625052,0.16005467,0.52963233,0.063429616,342.95959,192.05667,39.453152,65.352211,216.25513,25.899061,0.46666667,0.875,4.7810001,-4.7820001,0.14975947,0.16938519,0.66047376,0.26538688,0.083532177,0.33952627,0.73461312,0.25599408,269.67923,108.3606,34.107174,138.63257,299.9512,104.5254,8,0,3,0.14975947,0.16938519,1,3.33494,18.01075,31.652632,49.768764,73.758316,38.932438,0,0,56.115128,17.643185,151.02092,11.32886,47.724434,18.084427,43.917297,15.07022,23.953074,52.929554,101.91907,133.30406,77.230003,0.3796615,5.9541965,3.702301,9.4062195,408.3118,546.50366,27.133842,0,0,17.047728,311.9281,25.899061,44.181568,398.48199,2452,46,150,0.064524345,0.44901034,0.5,2,0,1 343,Fc1ccc(cc1)-c1c(COC)c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)C(C)C,Cerivastatin,,,,,,,,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,,,,6/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,74.097961,0,0,4,6,6,0,12,0,67,4,10,33,26,99.633163,1.4870622,0,0,26,0,1,34,0,1,5,0,0,2.2465756,-2.5867848,-0.54580325,0.54198426,2.6174717,-2.6402047,-0.46805957,0.52524555,2.6735113,-2.3631308,-0.36274165,0.69930518,2.8359814,42.566036,11,0.32352942,12,68,2,34,6,11,0.32352942,54,0,24.706377,19.878138,16.894823,18.292164,15.54382,11.12256,8.8453121,10.633466,2,2,0.72274214,14,0,-0.81009001,-0.38797799,0.063568749,2.9104841,-0.87814718,-0.29520223,0.061551418,3.0284929,-0.52513021,-0.21489383,0.15806137,3.1810222,29.231834,13.921231,8.5612364,23.616259,11.167686,6.8326178,7.9920897,6,3,1,1,4.7820001,-4.55199,12.764337,0,1,13,0,2,11,3,5.1599998,-5.1599998,2.7324407,-2.7324407,0.095908336,0.14316511,114.893,102.31158,9.0208454,0,30.972517,14.708499,0,28.926888,124.01032,0,0,11.908636,19.249496,25.806377,0.78695768,0.43565413,0.11823069,0.21304232,0.56434584,0.094811626,379.16263,209.90172,56.964508,102.64552,271.90643,45.681019,0.5,1,5.1599998,-5.1599998,0.12771317,0.13178295,0.68296385,0.27542594,0.11894937,0.31703615,0.72457403,0.19808677,329.05756,132.70247,57.31078,152.75061,349.10568,95.439827,7,0,2,0.12771317,0.13178295,0.63636363,5.1471,50.770454,24.530994,56.920422,25.385227,11.884645,35.383869,8.8215923,94.587074,55.379993,169.19043,12.66444,34.862103,82.516098,34.506245,33.643536,6.37115,146.879,25.388649,168.68793,99.879997,0.33706582,6.0874629,3.575541,9.8361368,481.80817,635.85333,8.1863317,0,0,0,366.31552,14.708499,62.454014,459.55798,3124,52,162,0.048311297,0.58506912,0.6,3,4,1 344,Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)cccc2,Fluvastatin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,0,Ekins,I ,0,Rodgers,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers,Positive,1,64.44162,0,0,4,5,4,0,15,0,56,4,8,30,24,84.961342,1.5171669,0,0,24,0,1,26,0,1,4,0,0,1.7003043,-2.585305,-0.56233162,0.62144613,2.6173964,-2.6402287,-0.51456779,0.73751938,2.650923,-2.3629143,-0.41578144,0.74133617,2.8344729,32.564381,8,0.25,16,58,2,32,6,8,0.25,40,0,21.836134,16.994835,14.419767,16.258783,14.273765,9.9255819,8.0870581,10.387013,2,2,0.73597562,14,0,-0.86116409,-0.39782774,0.081722468,2.8002625,-0.87817329,-0.29636577,0.15715009,2.9381852,-0.52542478,-0.21376254,0.18428908,3.0978291,24.638672,11.227654,6.2925091,18.630659,8.4023228,4.6745782,5.2180271,5,3,1,0,5.243,-5.2513199,11.504419,0,1,17,1,3,8,1,4.7659998,-4.7659998,2.4793968,-2.4793968,0.10569662,0.15777636,58.918213,87.360291,9.0208454,0,30.972517,14.708499,0,88.723511,73.529427,0,0,11.908636,13.566921,23.30262,0.77073652,0.51219714,0.11839034,0.2292635,0.48780283,0.11087316,317.55228,211.03111,48.778175,94.459198,200.98036,45.681019,0.5,1,4.7659998,-4.7659998,0.13827109,0.14267729,0.73845077,0.45371273,0.11923077,0.26154923,0.54628724,0.14231846,304.25018,186.93486,49.124447,107.76128,225.07661,58.636837,7,0,3,0.13827109,0.14267729,1,4.7235999,50.770454,9.644557,45.920532,25.385227,2.7567475,0,0,169.87691,59.361965,81.612144,11.57454,23.862217,67.629662,34.506245,19.676014,11.088251,196.52547,25.388649,66.652031,82.690002,0.37005648,6,3.5508661,9.5424004,412.01147,559.08508,0,0,0,0,313.08963,14.708499,54.267685,411.47299,2476,47,154,0.24758947,0.35623717,0.6,1,2,1 345,Fc1ccc(cc1)-c1c2c(nc(C3CC3)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)cccc2,Pitavastatin,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,3/3,Zhu Fourches LiuR,Positive,1,64.868034,0,0,4,5,5,0,16,0,55,4,9,31,25,83.839279,1.5243505,0,0,25,0,1,24,0,1,4,0,0,1.4559528,-2.5839064,-0.60505593,0.65008152,2.7463334,-2.64013,-0.53807992,0.75831795,2.8927338,-2.3626616,-0.43927282,0.84924805,3.0001206,29.717968,8,0.23529412,17,58,2,34,6,8,0.23529412,39,0,21.957455,16.909048,14.333981,16.250347,14.918724,10.367854,8.787529,11.215476,2,0,0.75105602,14,0,-0.7931127,-0.42595899,0.083469868,2.7645631,-0.87814623,-0.32817683,0.16445385,2.8974259,-0.5246743,-0.22757693,0.2154963,3.0594115,24.134949,10.950521,5.9259257,18.168606,8.1600056,4.3829918,4.7824492,5,3,1,0,4.5300002,-5.4635,11.716016,0,1,21,1,4,8,1,5.5240002,-5.5240002,2.4078834,-2.4078834,0.10883577,0.16246226,53.715405,83.094902,9.0208454,0,30.972517,14.708499,0,56.375877,85.784325,0,0,11.908636,19.249496,23.30262,0.74199116,0.50658125,0.14031462,0.25800881,0.49341878,0.1176942,287.99136,196.62096,54.460754,100.14177,191.51218,45.681019,0.5,1,5.5240002,-5.5240002,0.11929761,0.1230992,0.68130267,0.50089109,0.14120676,0.31869733,0.49910894,0.17749059,264.43613,194.41241,54.807022,123.697,193.72072,68.889977,7,0,4,0.11929761,0.1230992,0.61290324,4.5180998,50.770454,24.530994,45.920532,25.385227,5.9423227,0,4.4107962,169.87691,93.116806,14.960114,11.70294,23.862217,82.516098,34.506245,23.290417,11.088251,234.26228,25.388649,0,90.650002,0.36875206,6.0874629,3.5640109,9.6419039,388.13312,561.16718,5.6825762,0,0,0,283.60724,14.708499,59.95026,421.46799,2681,49,164,0.14525527,0.42856994,0.9,2,2,1 346,Fc1ccc(cc1)-c1cc(nc2c1CCCCCC2)N1CCN(CC1)CC,Blonanserin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,64.34079,0,0,2,3,2,0,12,0,57,0,2,27,23,76.471199,1.3416001,0,0,23,0,1,30,0,3,0,0,0,1.462535,-2.7595103,-0.60048932,0.58877146,2.6627855,-2.879416,-0.42370149,0.77342027,2.7714155,-2.468859,-0.42043144,0.76889879,2.9474463,39.279209,3,0.1,12,60,0,30,3,3,0.1,48,0,18.639618,16.384531,14.664926,15.77781,13.241515,10.503873,8.0629311,9.473093,0,0,0.68174648,13,0,-0.85446012,-0.39338923,0.028564807,2.9107478,-0.98692071,-0.29217935,0.17758594,2.9967494,-0.53236938,-0.19052444,0.1713465,3.1794693,20.280001,9.6668653,4.9507437,16.34017,7.7201591,3.9278047,4.6721745,3,0,1,0,4.9029999,-5.5799599,10.8923,0,1,25,1,4,8,1,3.352,-3.352,1.5124338,-1.5124338,0.081616163,0.19844671,166.1035,21.326929,20.211409,0,0,0,0,91.387909,60.66011,0,0,17.591211,0,0,0.95337373,0.44963622,0.046626277,0.046626277,0.55036378,0,359.68985,169.63924,17.591211,17.591211,207.64185,0,0.46153846,0.85714287,3.352,-3.352,0.12231503,0.25,0.78044283,0.21489091,0.015061917,0.21955717,0.7851091,0.20449525,294.44632,81.074272,5.6825762,82.834763,296.20679,77.152184,7,0,4,0.12231503,0.25,1,4.68854,3.1243138,19.909843,9.1210184,92.197891,5.9423227,37.736813,0,94.587074,75.473625,50.614048,10.9834,0,34.869957,12.245332,5.9423227,8.69907,201.42636,92.197891,33.326015,19.370001,0.41024774,5.9068904,3.3860147,9.2394676,377.28107,539.07428,5.6825762,0,0,0,339.05408,11.190562,5.6825762,367.51199,1796,46,142,0.16382499,0.77271545,0.6,1,0,0 347,Fc1ccc(cc1)-c1n(CCC(O)CC(O)CC(O)=O)c(C(C)C)c(C(=O)Nc2ccccc2)c1-c1ccccc1,Atorvastatin ,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,A ,1,Rodgers,,,,5/5,zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,88.184753,0,0,4,6,5,0,23,0,76,5,10,41,32,115.24294,1.5163544,0,0,33,0,1,35,0,2,5,0,0,1.6197494,-2.6582181,-0.61444575,0.64786941,2.6694272,-2.6799793,-0.53807992,0.76383853,2.6989877,-2.4296949,-0.43970054,0.81012928,2.8949981,44.021244,12,0.27272728,23,79,2,44,7,13,0.29545453,54,0,29.517933,23.126698,19.643381,22.233475,19.650774,13.673333,11.072657,14.295261,2,2,0.73044056,16,0,-0.86431527,-0.38880157,0.081467248,3.0258491,-0.99314773,-0.30351847,0.16445385,3.1356325,-0.52945793,-0.21605732,0.19305076,3.3064413,33.884296,16.350443,9.2549267,25.058489,11.994308,6.75002,7.3307133,7,4,0,2,6.6469998,-7.4017901,15.810797,0,1,23,0,4,12,3,6.664,-6.664,3.3621049,-3.3621049,0.07794632,0.11648684,92.780754,95.665436,9.0208454,8.6190128,30.972517,27.65803,0,95.349129,135.53459,0,0,11.908636,27.133842,23.439512,0.78298444,0.52566743,0.11195838,0.21701555,0.47433254,0.10505717,436.96976,293.36569,62.481991,121.11253,264.71661,58.630547,0.5,1,6.664,-6.664,0.10744298,0.10204082,0.72365332,0.45130768,0.11462907,0.27634668,0.54869235,0.16171762,403.85809,251.86682,63.972454,154.2242,306.21548,90.251747,8,0,4,0.10744298,0.10204082,1,6.5799999,50.770454,32.914093,45.920532,25.385227,29.804539,0,4.4107962,259.31805,56.605217,102.80847,15.74516,47.724434,67.629662,34.506245,23.290417,33.080971,322.04938,13.004248,66.652031,111.79,0.29629606,6.4594316,3.703932,10.481159,558.08234,764.81244,13.566921,0,0,5.6825762,416.84869,27.65803,73.517181,558.64996,5382,65,210,0.090617046,0.64784461,1.0,4,4,1 348,Fc1ccc(cc1)-c1oc2c(n1)cc(cc2)C(C(O)=O)C,Flunoxaprofen,,,,,,,,,,,,,,,,0,Ekins,,,,,,,0/1,Ekins,Negative,0,40.224518,0,0,1,1,3,0,15,0,33,2,5,21,14,54.690567,1.65729,0,0,16,0,1,12,0,1,3,0,0,1.5465237,-2.4163749,-0.63794851,0.62109745,2.4720306,-2.3794544,-0.52126455,0.78722692,2.5388517,-2.1788027,-0.46206957,0.79923564,2.717252,18.515484,3,0.13043478,16,35,1,23,3,3,0.13043478,18,0,14.982763,11.20769,9.1188021,10.568549,10.041714,6.4362769,4.9641018,6.6766701,1,1,0.79106313,12,0,-0.80012041,-0.43966803,0.064797431,2.4312267,-0.87404424,-0.30441111,0.18888927,2.5592675,-0.50056201,-0.22118835,0.18843892,2.7160654,15.879017,6.6299357,3.5045972,11.225045,4.5980897,2.3949823,2.4577982,4,1,1,0,3.6700001,-5.2281699,7.6970816,0,1,16,1,3,3,0,3.448,-3.4489999,1.7719172,-1.7719172,0.15056926,0.24565482,19.270084,29.857702,15.720397,8.458519,23.273705,14.708499,0,94.485641,12.254904,0,0,17.591211,13.566921,10.271297,0.69393367,0.57107306,0.15967628,0.30606636,0.42892694,0.14639007,180.04724,148.16997,41.429428,79.411629,111.2889,37.982204,0.5,1,3.448,-3.4489999,0.19112529,0.18846042,0.71401036,0.49881622,0.11377832,0.28598961,0.50118381,0.17221132,185.25633,129.4223,29.520794,74.202545,130.03658,44.681755,6,0,3,0.19112529,0.18846042,0.42857143,3.822,0,24.530994,32.983234,25.385227,3.185575,9.5073462,4.4107962,138.6882,0,48.286129,7.5453801,33.369564,31.745644,34.506245,7.5963712,15.185916,123.50229,7.7454643,33.326015,63.330002,0.48250595,5.523562,3.3155611,8.4616489,259.45889,360.62103,5.6825762,0,0,0,174.32256,38.620304,32.816418,285.27399,975,32,112,0.17915648,0.24166496,0.1,0,0,0 349,Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)C,Melperone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,45.288445,0,0,1,2,2,0,6,0,41,0,2,19,16,57.552135,1.4037106,0,0,16,0,1,22,0,1,1,0,0,1.5759658,-2.8156223,-0.58621466,0.58296967,2.7297091,-2.8163478,-0.45082599,0.69436312,2.7758198,-2.5459766,-0.43768468,0.72466731,2.9948359,28.191553,5,0.25,6,42,1,20,4,5,0.25,35,0,13.664926,11.569925,10.336499,11.087576,9.1478672,7.1605573,5.8187675,6.7684216,0,0,0.69033593,13,0,-0.85803175,-0.39096436,0.043016594,2.6644278,-0.95250714,-0.26211357,0.16099179,2.7123332,-0.53111368,-0.20396201,0.16668969,2.899292,15.39,7.6952662,5.1199999,12.694798,6.2749743,4.1376309,4.1926074,2,0,1,0,3.5250001,-3.2357199,7.6712461,0,1,12,1,2,7,0,2.1700001,-2.1700001,1.1632106,-1.1632106,0.14030845,0.25987169,87.686798,17.061544,9.0208454,8.458519,0,0,0,114.70053,18.747677,0,0,11.908636,13.566921,0,0.90938848,0.56526029,0.090611503,0.090611503,0.43473971,0,255.67592,158.92377,25.475557,25.475557,122.22771,0,0.46153846,0.85714287,2.1700001,-2.1700001,0.19493088,0.37327188,0.78089243,0.26496455,0.048254844,0.21910757,0.73503548,0.17085272,219.54906,74.495171,13.566921,61.602413,206.6563,48.035492,7,1,2,0.19493088,0.37327188,0.36842105,3.5204999,0,8.8119249,9.1210184,55.318733,31.458588,0,0,70.572739,75.473625,48.286129,7.4802499,23.862217,18.084427,13.531815,3.185575,0,146.04636,61.006344,33.326015,20.309999,0.5023343,5.321928,3.4268889,8.1430607,281.15146,381.48959,13.566921,0,0,0,242.12149,8.458519,13.566921,263.35599,850,24,92,0.18413649,0.23218836,0.0,0,0,1 350,Fc1ccc(cc1)C(=O)CCCN1CCC(N2CCCCC2)(CC1)C(=O)N,Pipamperone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,62.424789,0,0,2,3,4,0,6,0,57,1,5,27,20,86.27446,1.513587,0,0,21,0,1,30,0,3,2,0,0,1.3938081,-2.8582628,-0.59226263,0.57102269,2.8083689,-2.9371438,-0.44606969,0.67879015,2.7811069,-2.5917909,-0.41305909,0.74141377,3.066484,39.21521,7,0.24137931,6,59,2,29,4,7,0.24137931,51,0,19.277811,15.960921,13.294683,14.12311,13.009674,10.072679,7.3820271,8.3703566,0,0,0.71727484,16,0,-0.85974836,-0.40412375,0.028667344,2.9707868,-1.3707935,-0.294604,0.13320525,2.9589999,-0.52731079,-0.20948537,0.16880053,3.2018387,21.702734,10.15625,5.5384617,17.961903,8.3409767,4.5225139,5.5488815,5,2,1,0,2.5339999,-3.4493301,10.495757,0,1,18,1,3,11,1,4.3499999,-4.3499999,2.067801,-2.067801,0.11553219,0.17811482,139.66377,17.061544,9.0208454,25.696545,12.949531,0,0,132.10315,8.701313,0,0,11.908636,27.133842,6.6511192,0.84997547,0.47711101,0.11689621,0.15002452,0.52288896,0.033128299,332.24716,186.49806,45.693596,58.643127,204.39223,12.949531,0.5,1,4.3499999,-4.3499999,0.1308046,0.18620689,0.64595526,0.24230126,0.086430803,0.35404477,0.75769871,0.26761395,252.49763,94.713211,33.784962,138.39265,296.17709,104.6077,8,1,3,0.1308046,0.18620689,0.2962963,2.5943999,32.897186,17.195023,32.983234,92.197891,27.047791,0,0,70.572739,132.07884,14.960114,10.29879,47.724434,21.20874,9.1210184,3.185575,32.897186,202.65158,103.14429,0,66.639999,0.40063059,5.8579812,3.7477703,9.1715612,390.89029,523.49249,27.133842,0,0,17.742489,298.52899,21.408051,44.876331,375.48801,2162,43,138,0.061326958,0.57934028,0.2,0,0,0 351,Fc1ccc(cc1)C(=O)CCCN1CCC(N2c3c(NC2=O)cccc3)=CC1,Droperidol,0,Zhu Calibration,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,NA ,,Rodgers,,,,0/3,Zhu Fourches LiuZ_SIDER Rodgers(NA),Negative,0,58.850445,0,0,2,3,3,0,12,0,50,1,4,28,21,79.222931,1.5844586,0,0,22,0,1,22,0,3,2,0,0,1.1577505,-2.7052305,-0.61644012,0.6599043,2.6312952,-2.7470725,-0.50244945,0.78316551,2.6361344,-2.4246552,-0.46822464,0.81467831,2.9121377,31.789555,6,0.19354838,12,53,3,31,4,6,0.19354838,38,0,19.509861,15.527681,12.938793,14.648053,13.614194,9.5194817,6.8027477,8.8409014,0,0,0.74103397,17,0,-0.85253245,-0.44333223,0.076604575,2.7124987,-1.0298101,-0.30934361,0.17829216,2.7683518,-0.51986665,-0.20906942,0.18803057,2.984988,21.240376,9.8712816,5.2016006,15.321718,7.0276718,3.6686461,3.8455718,5,1,1,0,3.122,-4.4784999,10.650059,0,1,22,1,4,7,0,4.4899998,-4.4899998,2.0362186,-2.0362186,0.16296639,0.15011366,103.88,51.787575,9.0208454,17.077532,0,0,17.440542,95.423065,36.764713,0,0,25.475557,13.566921,0.13689101,0.84721011,0.46243748,0.10572627,0.15278991,0.53756249,0.047063634,313.95374,171.36714,39.179367,56.619911,199.2065,17.440542,0.47058824,0.8888889,4.4899998,-4.4899998,0.15367483,0.18040089,0.6933924,0.42143595,0.10666068,0.30660757,0.57856405,0.1999469,256.95294,156.17305,39.525635,113.62069,214.40059,74.095047,9,1,4,0.15367483,0.18040089,1,4.4303002,3.1243138,31.652632,9.1210184,55.318733,27.047791,2.7567475,0,158.78867,56.605217,44.335823,10.70442,47.724434,18.084427,12.245332,5.9423227,23.524246,215.39388,65.836304,0,52.650002,0.39893496,5.9541965,3.8398168,9.2645092,370.57364,512.03455,27.133842,0,0,5.6825762,293.83713,25.899061,32.816418,379.435,2452,43,148,0.32435176,0.85132116,1.0,0,0,0 352,Fc1ccc(cc1)C(=O)CCCN1CCC(N2c3c(NC2=O)cccc3)CC1,Benperidol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.184032,0,0,2,3,3,0,12,0,52,1,4,28,21,81.521385,1.5677189,0,0,22,0,1,24,0,3,2,0,0,1.1573385,-2.7994294,-0.60132325,0.64498603,2.739084,-2.8538749,-0.53648144,0.76226813,2.7160883,-2.5278258,-0.4455651,0.78497386,3.010453,33.975967,6,0.19354838,12,55,2,31,4,6,0.19354838,41,0,19.509861,15.734788,13.1459,14.648053,13.614194,9.8200941,7.0687675,8.8409014,0,0,0.73648256,17,0,-0.85804069,-0.42540401,0.083698437,2.8145964,-1.0390971,-0.28351459,0.18519238,2.8502951,-0.52049774,-0.21605732,0.19305076,3.0731835,21.240376,9.8712816,5.2016006,15.814592,7.2634678,3.7953751,4.1024566,5,1,1,0,3.2780001,-4.42875,10.696423,0,1,22,1,4,8,0,4.3639998,-4.3639998,2.0536294,-2.0536294,0.15963179,0.14897785,100.15587,51.787575,9.0208454,17.077532,0,0,17.440542,112.82569,24.509808,0,0,25.475557,13.566921,0.13689101,0.84779483,0.47450587,0.10532167,0.1522052,0.52549416,0.046883527,315.37732,176.51486,39.179367,56.619911,195.48236,17.440542,0.47058824,0.8888889,4.3639998,-4.3639998,0.15811183,0.18560953,0.71905237,0.36886996,0.073308967,0.28094763,0.63113004,0.20763867,267.48547,137.2186,27.270733,104.51174,234.77863,77.241013,9,1,4,0.15811183,0.18560953,1,4.3051,3.1243138,31.652632,13.102986,55.318733,27.047791,0,0,141.14548,75.473625,44.335823,10.73662,47.724434,18.084427,12.245332,7.1675434,23.524246,216.61909,65.836304,0,52.650002,0.39893496,5.9541965,3.8398168,9.2645092,371.99722,517.93622,27.133842,0,0,5.6825762,293.83713,25.899061,32.816418,381.45099,2452,43,148,0.17938733,0.8169871,0.9,1,1,0 353,Fc1ccc(cc1)C(CCCN1CCC(N2c3c(NC2=O)cccc3)CC1)c1ccc(F)cc1,Pimozide,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,2/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,73.833,0,0,2,3,2,0,18,0,63,1,3,34,29,94.326363,1.4972439,0,0,28,0,2,29,0,3,1,0,0,1.0845674,-2.8040769,-0.61485779,0.66463459,2.7407589,-2.8542213,-0.53706479,0.78951609,2.7393503,-2.5318029,-0.46366811,0.8081007,3.0126038,39.687004,7,0.18421052,18,67,1,38,5,7,0.18421052,48,0,23.492989,19.091255,16.532652,18.631182,16.580521,12.008365,9.2721796,11.807228,0,0,0.72700459,17,0,-0.85831678,-0.40638658,0.083038203,2.9279416,-1.0390973,-0.2703262,0.19720404,2.9980102,-0.52549493,-0.21605732,0.19305076,3.187489,25.641273,12.029903,6.2971635,19.135292,8.8924208,4.6237092,5.0046787,4,1,1,1,5.9629998,-6.72961,13.124347,0,1,28,0,5,9,3,4.8709998,-4.8720002,2.2713563,-2.2713563,0.14432985,0.13469717,93.511398,68.849121,18.041691,8.6190128,0,0,17.440542,125.94408,73.529427,0,0,37.384193,0,0.13689101,0.87606078,0.53442597,0.084610544,0.1239392,0.46557406,0.039328657,388.49472,236.99458,37.521084,54.961624,206.46176,17.440542,0.47058824,0.8888889,4.8709998,-4.8720002,0.14165469,0.16625616,0.81399226,0.42619079,0.03090228,0.18600771,0.57380921,0.15510543,360.97006,188.99701,13.703812,82.486305,254.45935,68.782494,9,0,5,0.14165469,0.16625616,1,6.3934002,3.1243138,25.965021,22.224005,55.318733,6.37115,0,4.4107962,211.71822,75.473625,59.295937,13.12787,23.862217,33.04454,21.36635,14.763915,23.524246,287.19183,60.148689,0,35.580002,0.34983629,6.2479277,3.910579,9.8607826,443.45636,634.87354,13.566921,0,0,5.6825762,382.41766,17.440542,19.249496,461.556,3961,54,182,0.084102385,0.79883057,1.0,0,0,0 354,Fc1ccc(cc1)C(CCCN1CCC2(N(CNC2=O)c2ccccc2)CC1)c1ccc(F)cc1,Fluspirilene,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,76.926582,0,0,2,3,2,0,18,0,66,1,3,35,29,97.713593,1.4805089,0,0,29,0,2,31,0,3,1,0,0,1.1228033,-2.7987032,-0.64191395,0.70134497,2.8045661,-2.8683641,-0.53807992,0.80557084,2.7466073,-2.5330215,-0.48298311,0.85431087,3.0681872,41.873417,7,0.17948718,18,70,1,39,5,7,0.17948718,51,0,24.252502,19.798363,17.239758,19.390694,17.048481,12.39389,9.4961233,12.15318,0,0,0.72134238,17,0,-0.85793209,-0.40092096,0.081600718,3.002532,-1.1696546,-0.27246207,0.16445385,3.0380852,-0.525006,-0.21605732,0.19305076,3.2560878,26.60092,12.24,6.1895113,20.029799,9.1343346,4.5891833,5.2273965,4,1,1,1,6.013,-6.5682502,13.586244,0,1,29,0,5,9,3,5.5650001,-5.566,2.3482072,-2.3482072,0.10337813,0.14538918,97.064987,81.664124,18.041691,8.6190128,12.949531,0,0,125.94408,85.784325,0,0,23.817272,13.566921,0.13689101,0.89206201,0.53305268,0.080243751,0.10793802,0.46694732,0.027694268,417.11823,249.2495,37.521084,50.470615,218.33936,12.949531,0.47058824,0.8888889,5.5650001,-5.566,0.12021563,0.15055695,0.8021068,0.43040359,0.029307397,0.19789323,0.56959641,0.16858584,375.05618,201.25191,13.703812,92.532669,266.33694,78.828857,9,0,5,0.12021563,0.15055695,0.65714288,5.3053999,21.135065,8.3830976,42.104252,73.329483,6.37115,0,4.4107962,229.36139,75.473625,32.676975,13.42127,23.862217,33.04454,39.377102,10.781946,2.7567475,304.83502,78.588272,0,35.580002,0.34185782,6.2854023,3.895674,9.9535275,467.58884,659.30273,13.566921,0,0,5.6825762,384.82706,37.740047,19.249496,475.58298,4166,58,188,0.07494764,0.55726826,1.0,1,0,1 355,Fc1ccc(cc1)C(N1CCN(CC1)C\C=C\c1ccccc1)c1ccc(F)cc1,Flunarizine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,66.410622,0,0,2,3,2,0,18,0,56,0,2,30,28,76.789009,1.3712323,0,0,26,0,2,26,0,2,0,0,0,1.2558904,-2.7784066,-0.64169186,0.70205975,2.6760197,-2.8767376,-0.53807992,0.80591482,2.6286528,-2.4904203,-0.49986199,0.85431087,2.9569263,34.789383,6,0.18181819,18,59,1,33,3,6,0.18181819,40,0,20.760939,16.923494,15.273138,17.606237,14.686673,10.378327,8.161025,11.157398,0,0,0.70160174,16,0,-0.85166585,-0.39860058,0.081990212,2.8250599,-0.96068281,-0.26386139,0.17670985,2.8801625,-0.51433307,-0.2120079,0.19305076,3.0934279,23.168043,11.743802,6.75,17.305431,8.6774845,4.9493675,5.0055871,2,0,1,1,6.1269999,-5.9346399,11.919695,0,1,25,1,4,8,1,4.7030001,-4.704,1.8139745,-1.8139745,0.068039164,0.16334093,108.61549,71.392136,18.041691,0,0,0,0,55.645233,134.80394,0,0,23.817272,0,0,0.94223535,0.5196659,0.057764638,0.057764638,0.48033407,0,388.4985,214.26645,23.817272,23.817272,198.04932,0,0.5,1,4.7030001,-4.704,0.11843504,0.17219388,0.80266947,0.51430947,0.029722134,0.19733053,0.4856905,0.1676084,330.95328,212.05791,12.254904,81.362488,200.25786,69.107582,8,0,4,0.11843504,0.17219388,1,5.4807,0,6.2486277,18.242037,92.197891,9.5567245,0,0,247.00458,21.625153,29.920227,11.8243,0,36.168854,18.242037,13.538693,0,247.00458,109.84107,0,6.48,0.37824166,6.044394,3.7920032,9.4990301,412.31577,576.54364,0,0,0,0,393.80908,0,0,404.504,2790,44,154,0.057713334,0.56510955,0.9,0,0,0 356,Fc1ccc(cc1)C(O)CCC1C(N(C1=O)c1ccc(F)cc1)c1ccc(O)cc1,Ezetimibe,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,60.862652,0,0,2,3,3,0,18,0,51,2,5,30,25,80.26104,1.5737458,0,0,24,0,2,21,0,1,3,0,0,1.3668586,-2.7282987,-0.64742291,0.70536113,2.7509255,-2.732204,-0.55207789,0.80591482,2.7956665,-2.4705095,-0.49986199,0.85431087,3.0098517,28.301348,6,0.18181819,18,54,1,33,6,6,0.18181819,35,0,21.250347,16.080286,13.574468,15.672997,14.435561,9.7492638,7.9799571,10.548809,3,3,0.76685965,15,0,-0.84586596,-0.4099378,0.083894789,2.7660964,-0.99514651,-0.27983469,0.16467921,2.8688304,-0.53411663,-0.2210601,0.19490634,3.0294585,23.168043,10.29244,5.3333335,16.898905,7.4195008,3.8126559,4.1793814,4,2,1,1,4.8670001,-5.35111,11.143492,0,1,22,1,4,6,1,4.6160002,-4.6160002,2.2857597,-2.2857597,0.10227104,0.1693887,28.026482,76.224815,18.041691,0,33.597878,0,0,119.85894,49.019615,0,0,23.817272,13.566921,15.535081,0.77092999,0.58725041,0.14011347,0.22907001,0.41274962,0.088956535,291.17154,221.79782,52.919273,86.517151,155.89085,33.597878,0.46666667,0.875,4.6160002,-4.6160002,0.125,0.14731368,0.8126744,0.54117376,0.077052884,0.18732561,0.45882627,0.11027274,306.93793,204.3952,29.102001,70.750771,173.29349,41.648766,8,0,4,0.125,0.14731368,0.26666668,5.0792999,53.894768,5.2587838,42.104252,0,10.781946,0,0,211.71822,48.187428,37.920403,10.90396,23.862217,80.690681,25.777145,22.065195,2.7567475,249.45502,5.2587838,0,60.77,0.37824166,6.044394,3.6297803,9.5329294,377.68869,533.90729,13.566921,0,0,0,300.11966,12.949531,40.700764,409.43198,2586,46,160,0.068322435,0.29586238,0.7,0,2,1 357,Fc1ccc(cc1)C1(CCC(N2CC(C)[C@@](CC2)(C(O)=O)c2ccccc2)CC1)C#N,Levocabastine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,69.458,0,0,3,4,4,0,12,0,60,2,6,31,25,87.320557,1.4553425,0,0,26,0,1,29,0,2,2,0,0,1.3670434,-2.8669107,-0.61617321,0.65281928,2.8287399,-2.8961933,-0.53807992,0.76593107,2.8468223,-2.6065731,-0.45460409,0.79181391,3.0826678,36.504002,4,0.11764706,12,63,1,34,3,5,0.14705883,49,1,22.062267,17.928453,15.8006,17.484917,14.909487,11.114455,9.383481,11.320499,2,1,0.71299225,16,0,-0.85528177,-0.40338999,0.080607265,3.1000679,-0.95514804,-0.2734108,0.16445385,3.140404,-0.52710044,-0.21605732,0.19305076,3.3379703,24.134949,10.092,4.665741,18.848694,7.8124862,3.5886469,4.7501664,4,1,1,0,6.1919999,-5.0236702,12.085408,0,1,24,1,4,9,1,4.414,-4.415,2.03704,-2.03704,0.13280182,0.16229138,110.57294,58.687981,9.0208454,0,10.324173,14.708499,0,72.433456,104.53201,0,17.742489,11.908636,13.566921,7.7675405,0.86487263,0.52856314,0.077082671,0.13512737,0.47143686,0.058044691,372.98972,227.95105,33.243095,58.275768,203.31444,25.032671,0.5,1,4.414,-4.415,0.14929768,0.18346547,0.7358014,0.38421068,0.090609968,0.2641986,0.61578935,0.17358863,317.32574,165.69681,39.07695,113.93974,265.5687,74.862785,8,0,4,0.14929768,0.18346547,0.25806451,4.894084,0,10.869778,36.965202,109.92548,10.781946,0,0,158.78867,94.342026,48.286129,11.70568,23.862217,49.143784,38.917042,26.954865,0,253.13069,44.624619,33.326015,64.330002,0.36875206,6.0874629,3.7071435,9.5962992,431.26547,589.80725,17.742489,0,0,0,325.58102,35.008007,44.876331,420.52798,2806,59,168,0.11613262,0.32862979,0.5,1,1,0 358,Fc1ccc(cc1)C1(OCc2c1ccc(c2)C#N)CCCN(C)C,Citalopram,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,,,,,,0,Ekins,,,,,,,2/3,LiuR LiuZ_SIDER Ekins,Positive,1,52.761654,0,0,2,3,3,0,12,0,45,0,3,24,20,66.456161,1.4768035,0,0,20,0,1,21,0,2,1,0,0,1.7313491,-2.6684287,-0.60217088,0.57833534,2.659234,-2.6801047,-0.41381639,0.7519353,2.7806997,-2.4051127,-0.41294897,0.75520754,2.9168615,28.716347,5,0.1923077,12,47,0,26,7,6,0.23076923,34,1,17.15649,14.050519,12.369879,13.872033,11.547679,8.1325512,6.0165076,7.8467197,1,1,0.70815772,11,0,-0.86409998,-0.393994,0.024978535,2.7782202,-0.95310736,-0.27697968,0.16438118,2.8957057,-0.52428436,-0.19113563,0.16750534,3.0389187,18.781065,8.1314831,4.0655999,14.153446,6.0467887,2.9943759,3.5659542,3,0,1,0,4.4000001,-4.3387198,9.4381714,0,1,16,1,3,6,0,3.598,-3.599,1.4691241,-1.4691241,0.084010832,0.24471369,51.184631,75.847816,9.0208454,0,0,0,0,132.71756,36.764713,0,17.742489,11.908636,0,2.503756,0.95732069,0.59710652,0.042679299,0.042679299,0.40289351,0,323.27805,201.63716,14.412392,14.412392,136.05328,0,0.45454547,0.83333331,3.598,-3.599,0.15758754,0.22506252,0.65895766,0.36887282,0.059955046,0.34104237,0.63112718,0.28108731,222.5237,124.56483,20.246246,115.16675,213.12563,94.920502,6,0,3,0.15758754,0.22506252,0.041666668,4.3908839,0,3.1243138,20.120907,66.100677,12.7423,65.794373,0,123.50229,37.736813,35.886372,9.1236,10.999887,49.143784,9.1210184,29.344046,0,182.16536,18.439579,65.794373,36.259998,0.43739632,5.7004399,3.242363,8.8980045,337.69046,458.08862,20.246246,0,0,0,282.19699,20.299505,20.246246,324.39899,1298,39,126,0.87474835,0.30941382,0.3,0,0,1 359,Fc1ccc(cc1)C1C(=O)c2c(cccc2)C1=O,Fluindione,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,34.562138,1,1,0,0,2,0,12,0,27,0,2,18,14,39.249279,1.4536769,0,0,15,0,1,9,0,0,2,0,0,1.7263159,-2.2796977,-0.64757556,0.67229968,2.5222542,-2.296725,-0.52167195,0.79701895,2.4986758,-2.0117278,-0.45928848,0.84116495,2.7974977,12.957863,1,0.050000001,12,29,2,20,2,1,0.050000001,15,0,12.698306,9.3906136,8.1961527,9.6983061,8.6815405,5.6119733,5.0147429,6.9494896,0,0,0.77811998,9,0,-0.74078649,-0.42954367,0.068058215,2.4407952,-0.81137472,-0.28942785,0.19582245,2.504988,-0.43210426,-0.2202083,0.19512731,2.7286818,13.005,5.1747918,2.2843544,8.6198044,3.3379943,1.4440283,1.598492,2,0,1,0,2.892,-4.1424499,6.6482487,0,1,16,1,3,1,0,2.6730001,-2.674,1.2016028,-1.2016028,0.14867751,0.24211201,4.4170794,38.388474,9.0208454,16.917038,0,0,0,26.718348,73.529427,0,0,11.908636,27.133842,0,0.81232619,0.6695562,0.18767382,0.18767382,0.33044377,0,168.99121,139.29025,39.042477,39.042477,68.743439,0,0.44444445,0.80000001,2.6730001,-2.674,0.15824915,0.21316379,0.78825122,0.6695562,0.13043004,0.21174879,0.33044377,0.081318751,163.9828,139.29025,27.133842,44.05088,68.743439,16.917038,5,1,3,0.15824915,0.21316379,1,2.9885001,0,11.375222,9.1210184,0,57.281158,0,4.4107962,141.14548,0,14.960114,6.4243999,47.724434,14.960114,9.1210184,13.967521,0,141.14548,11.375222,0,34.139999,0.53921634,5.321928,2.8923159,8.0520725,208.03369,308.73517,27.133842,0,0,0,156.2316,16.917038,27.133842,240.23299,567,30,98,0.11458828,0.065607958,0.0,0,0,1 360,Fc1ccc(cc1)C1CCNCC1COc1cc2OCOc2cc1,Paroxetine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,8,1,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,0,1,Chen,6/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,50.83886,0,0,3,4,4,0,12,0,44,1,5,24,19,68.310921,1.5525209,0,0,19,0,1,20,0,1,3,0,0,1.2756878,-2.7815652,-0.62880915,0.6227119,2.7356136,-2.8505082,-0.53315085,0.74485523,2.7462492,-2.5206366,-0.46814585,0.81022263,2.9921746,29.47514,4,0.14814815,12,47,0,27,3,4,0.14814815,35,0,16.35516,13.334395,11.231687,12.526733,11.792827,8.2806416,5.9061546,7.4907312,2,2,0.75118345,13,0,-0.8487103,-0.41307551,0.048336636,2.7423725,-1.1533765,-0.34798974,0.16226229,2.811532,-0.52029204,-0.21406545,0.16785277,2.9918139,17.415638,8.1314831,4.2332363,14.035199,6.4876385,3.3530998,3.7939708,4,1,1,0,3.4389999,-3.5831499,9.0266733,0,1,22,1,4,6,0,3.3699999,-3.3729999,1.80366,-1.80366,0.088726334,0.19087493,59.570316,70.329056,34.556896,21.201273,0,0,0,73.121796,24.509808,0,0,11.908636,0,7.6481595,0.93542331,0.38695714,0.064576708,0.064576708,0.61304289,0,283.28915,117.18839,19.556795,19.556795,185.65755,0,0.46153846,0.85714287,3.3699999,-3.3729999,0.1661721,0.26682478,0.73978722,0.35512996,0.025254291,0.26021278,0.64487004,0.2349585,224.04155,107.54966,7.6481595,78.80439,195.29628,71.156227,7,0,4,0.1661721,0.26682478,1,3.3264999,51.010414,0,9.1210184,80.789528,7.5963712,0,4.4107962,123.50229,18.868406,30.690397,8.81777,0,47.959778,31.542564,23.326654,0,142.3707,80.789528,0,39.720001,0.44886449,5.7548876,3.4698164,8.8586054,302.84595,438.46945,7.5112681,0,0,0,242.05611,28.308455,13.193845,329.371,1445,35,128,0.12660772,0.31414196,0.0,0,0,1 361,Fc1ccc(cc1)CNc1cc(N)c(NC(OCC)=O)cc1,Retigabine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,45.623276,0,0,2,3,1,0,12,0,40,3,4,22,16,67.063583,1.6765896,0,0,16,0,1,18,0,3,2,0,0,1.6503807,-2.4224095,-0.64179665,0.6989398,2.3721049,-2.4384534,-0.53807992,0.78649545,2.4875944,-2.1484878,-0.49618652,0.85383958,2.6755311,24.414726,5,0.2173913,12,41,1,23,3,7,0.30434781,28,0,15.949383,12.227477,9.4556656,10.828063,10.579719,6.8981953,4.6200614,6.2146749,0,0,0.75122726,15,0,-0.822604,-0.41303384,0.083093554,2.414942,-1.3343682,-0.26386139,0.23054285,2.5574601,-0.5134967,-0.21605732,0.19305076,2.7182384,18.340265,9.333333,6.2040815,13.107234,6.5541921,4.3014483,3.9048786,5,4,1,0,2.7750001,-3.5712199,8.3665934,1,1,12,1,2,5,0,4.6999998,-4.6999998,1.9636528,-1.9636528,0.18591903,0.15307,47.918358,60.039318,34.877884,8.6190128,0,0,19.199511,82.230736,24.509808,0,0,25.475557,2.6406472,6.7880106,0.82675654,0.4535552,0.11176543,0.17324343,0.54644483,0.061478008,258.19513,141.64476,34.904213,54.103725,170.65408,19.199511,0.46666667,0.875,4.6999998,-4.6999998,0.16595745,0.19148937,0.66437674,0.39352396,0.073633246,0.33562326,0.60647601,0.26199001,207.48409,122.89708,22.995579,104.81476,189.40176,81.819183,8,0,2,0.16595745,0.19148937,1,3.8548,32.897186,43.338139,20.120907,20.926258,3.185575,0,0,123.50229,0,98.858162,8.5430803,34.862103,14.960114,9.1210184,3.185575,44.291744,174.83905,28.242895,33.326015,76.379997,0.4530769,5.523562,3.6066084,8.5725813,312.29883,403.78857,13.566921,0,0,29.107641,225.66257,21.703266,42.674564,303.33701,1269,29,106,0.0098281698,0.26928166,0.0,1,1,0 362,Fc1ccc(cc1)CNc1nc(N)c(NC(OCC)=O)cc1,Flupirtine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,44.296482,0,0,2,3,2,0,12,0,39,3,5,22,13,68.040459,1.7446271,0,0,15,0,1,17,0,4,2,0,0,1.6503807,-2.4033153,-0.64776981,0.680417,2.371305,-2.4393044,-0.5578872,0.77638388,2.4588447,-2.1481376,-0.4798463,0.84158778,2.6574092,24.64152,5,0.2173913,12,40,1,23,3,7,0.30434781,27,0,15.949383,12.09734,8.878315,10.120955,10.579719,6.7680588,4.0427108,5.3981781,0,0,0.77100319,15,0,-0.80351257,-0.42709231,0.10314494,2.3752604,-1.3347819,-0.27674508,0.23254289,2.4904079,-0.51349473,-0.22212417,0.20886038,2.6691513,18.340265,9.333333,6.2040815,13.024899,6.510745,4.2718425,3.8546269,6,4,1,0,2.316,-2.9356,8.1893997,1,1,12,1,2,5,0,5.1700001,-5.1700001,2.1075685,-2.1075685,0.17324138,0.1419632,34.519257,55.773933,57.25901,8.6190128,0,0,19.199511,69.97583,24.509808,0,0,31.158133,9.4286575,0,0.80741626,0.43509555,0.13073824,0.19258374,0.56490445,0.061845496,250.65685,135.07243,40.586792,59.786301,175.37073,19.199511,0.46666667,0.875,5.1700001,-5.1700001,0.15087041,0.17408124,0.57197165,0.37470549,0.092378117,0.42802832,0.62529451,0.33565021,177.5647,116.32475,28.678154,132.87846,194.11839,104.20031,8,0,2,0.15087041,0.17408124,1,3.2498,32.897186,60.123669,20.120907,20.926258,3.185575,0,0,105.85911,0,98.000511,8.3225803,34.862103,31.745644,9.1210184,3.185575,43.43409,157.19588,28.242895,33.326015,89.269997,0.4530769,5.523562,3.6066084,8.5725813,310.44315,394.71301,19.249496,0,0,29.107641,196.45497,44.084393,48.35714,304.32498,1269,29,106,0.031235024,0.19681634,0.0,0,0,1 363,Fc1ccc(cc1)Cn1c2c(nc1NC1CCN(CC1)CCc1ccc(OC)cc1)cccc2,Astemizole,0,Zhu LD,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/4,Zhu LiuZ_Pfizer Ekins Rodgers,Negative,0,75.709579,0,0,2,3,3,0,21,0,65,1,4,34,28,95.267883,1.4656597,0,0,28,0,1,31,0,4,1,0,0,1.0681174,-2.7967148,-0.61204994,0.60655326,2.7207034,-2.8514884,-0.52761811,0.75265509,2.6953685,-2.5224693,-0.41814855,0.76878369,2.9896955,42.948418,8,0.21052632,22,69,0,38,3,8,0.21052632,47,0,23.329851,19.583155,16.955301,19.053831,16.674168,11.993056,8.4936876,11.048809,0,0,0.70478731,20,0,-0.85720414,-0.40012583,0.06698671,2.863266,-0.98656493,-0.30852345,0.157536,2.9262211,-0.51798338,-0.20810553,0.17454699,3.1324353,25.641273,12.497042,6.8650517,19.573141,9.4563913,5.1628098,5.4438615,5,1,1,1,5.9949999,-6.4896898,13.486709,0,1,28,0,5,10,3,5.0190001,-5.0209999,2.2995613,-2.2995613,0.079825856,0.15129504,123.17061,107.56151,17.639858,15.681574,0,0,0,104.05045,73.529427,0,0,17.591211,0.13689101,2.503756,0.95619529,0.42828879,0.043804675,0.043804675,0.57171118,0,441.63342,197.81172,20.231859,20.231859,264.05356,0,0.5,1,5.0190001,-5.0209999,0.079697154,0.16988647,0.73967242,0.38627571,0.018020889,0.26032761,0.61372429,0.24230671,341.629,178.40733,8.3232231,120.23628,283.45795,111.91306,10,0,5,0.079697154,0.16988647,1,5.6176701,10.999887,39.819687,13.102986,55.318733,6.37115,54.252274,0,216.00648,37.736813,40.542213,13.52227,0,47.768936,9.1210184,15.596547,24.198118,286.763,55.318733,35.383869,42.32,0.34983629,6.2479277,4.0226603,9.847908,461.86526,650.66577,8.1863317,0,0,5.6825762,407.8876,15.681574,13.868908,458.58099,4090,51,180,0.80694443,0.96477348,1.0,0,0,0 364,IC#CCOc1cc(Cl)c(Cl)cc1Cl,Haloprogin,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,31.199171,0,0,2,2,1,0,6,0,18,0,1,14,13,33.774437,1.8763577,0,0,9,3,0,4,1,0,1,0,0,2.3163095,-2.2223771,-0.66609651,0.61709619,2.2247043,-2.2639802,-0.38431951,1.0201887,2.423691,-1.9439343,-0.28036019,1.011331,2.5256565,11.138828,3,0.21428572,6,18,0,14,2,3,0.21428572,11,1,10.552042,11.207199,4.8618073,5.8449349,6.6470656,5.7196245,2.2582538,3.2996597,0,0,1.2840453,9,0,-0.76036853,-0.4157314,0.005872082,2.0022113,-0.89183927,-0.1908966,0.49340746,2.2396233,-0.46939149,-0.09472885,0.45882741,2.3420744,12.071428,5.7777777,3.5918367,15.658305,7.6474161,4.8275309,8.5532551,1,0,1,0,5.8049998,-6.4306002,6.9077225,0,1,7,1,1,3,0,1.401,-1.402,0.69699973,-0.69699973,0.16587493,0.47446942,46.990013,39.079304,14.951293,0,0,0,0,41.149857,104.55434,0,0,0,0,2.503756,0.98995399,0.59466678,0.010046024,0.010046024,0.40533319,0,246.72481,148.20795,2.503756,2.503756,101.02061,0,0.44444445,0.80000001,1.401,-1.402,0.34261242,0.25891584,0.92996371,0.71644241,0.010046024,0.070036314,0.28355756,0.059990287,231.77351,178.55791,2.503756,17.45505,70.670647,14.951293,5,0,1,0.34261242,0.25891584,1,4.4215078,10.999887,0,0,53.461475,0,0,10.50182,35.286369,0,179.47137,6.8762999,0,10.999887,0,48.280464,0,35.286369,20.926258,174.22794,9.2299995,0.59167278,4.8073549,2.8923008,7.2823062,249.22856,281.44879,2.503756,0,0,0,243.87762,0,2.503756,361.39301,329,18,64,0.32693461,0.063660339,0.8,0,0,0 365,IC1=CN(C2OC(CO)C(O)C2F)C(=O)NC1=O,Fialuridine,,,,,,,,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,4/4,LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,34.624931,0,0,2,3,5,0,0,0,28,3,8,18,8,59.247692,2.115989,0,0,9,0,1,10,1,2,5,0,0,2.0759845,-2.4937909,-0.59280819,0.6238476,2.7869167,-2.7147222,-0.54717261,0.58043444,2.5880473,-2.311919,-0.38619077,0.85983783,2.9686232,22.197069,2,0.10526316,0,29,3,19,4,2,0.10526316,26,0,13.447229,11.073671,5.0938582,5.4556656,8.4515963,6.1269569,1.9469234,2.1498299,4,4,1.2401923,9,0,-0.79186648,-0.46363792,0.11391403,2.5223587,-1.1698606,-0.44648087,0.11584669,2.4119787,-0.52495807,-0.22911179,0.24999498,2.750226,14.409972,5.5510206,2.6592798,13.916543,5.3494287,2.5586371,4.1358638,7,3,1,0,-0.76999998,-2.2716999,6.6198111,0,1,11,1,2,3,0,4.4899998,-4.4899998,2.4556463,-2.4556463,0.13497727,0.15978128,16.745916,47.849091,9.8098574,23.482208,20.648346,12.949531,17.440542,46.990013,0,0,0,25.475557,13.703812,18.038837,0.57233423,0.41167262,0.22603945,0.42766577,0.58832735,0.20162633,144.87709,104.20822,57.218204,108.25662,148.92549,51.038418,0.44444445,0.80000001,4.4899998,-4.4899998,0.15367483,0.15144767,0.38174972,0.47782704,0.22603945,0.61825025,0.52217293,0.39221081,96.633728,120.95413,57.218204,156.49998,132.17958,99.281776,5,0,2,0.15367483,0.15144767,0.5,-0.76920003,68.781204,13.213054,64.185463,20.926258,0,1.6596429,0,17.214357,0,95.60434,6.4130301,58.724319,68.854881,18.01075,30.983002,0,17.214357,31.014997,56.782009,99.099998,0.52150291,5.2479277,2.87817,8.0617809,253.13371,300.02606,29.637598,0,0,5.6825762,130.2346,43.339603,62.454014,372.09,573,30,94,0.025464516,0.036771301,0.0,0,0,1 366,Ic1c(C(=O)N(CC(O)CO)C)c(I)c(NC(=O)COC)c(I)c1C(=O)NCC(O)CO,Iopromide ,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,73.449036,0,0,3,5,8,0,6,0,56,6,14,32,18,106.60435,1.9036491,0,0,18,0,0,24,3,3,8,0,0,3.1742318,-2.5903313,-0.53978223,0.59173256,2.5740874,-2.7574668,-0.55997318,0.54330033,2.4273183,-2.3428049,-0.36519068,0.77635533,2.8197429,45.09697,12,0.375,6,56,3,32,7,14,0.4375,47,0,24.585058,23.665684,11.190234,11.886387,14.991708,12.338491,3.9865465,4.7079082,2,2,1.2791268,14,0,-0.84528029,-0.44307622,0.10867251,2.6427195,-1.1615261,-0.45125154,0.019433057,2.6390529,-0.52270621,-0.21105041,0.27813217,2.9890516,30.03125,14.411157,8.3227043,32.958584,15.863726,9.1810741,16.338934,11,6,0,3,0.80800003,-4.0802798,14.294416,0,1,6,0,1,11,4,7.1700001,-7.1700001,3.873661,-3.873661,0.066218749,0.10130094,90.457245,120.89005,14.951293,17.238026,41.296692,38.848595,0,140.97005,0,0,0,0,40.700764,33.847698,0.71310526,0.39970019,0.13825743,0.28689471,0.60029984,0.14863728,384.50665,215.51851,74.548462,154.69374,323.68192,80.145287,0.42857143,0.75,7.1700001,-7.1700001,0.079358436,0.10181311,0.44136447,0.39970019,0.13825743,0.55863553,0.60029984,0.42037809,237.9839,215.51851,74.548462,301.21649,323.68192,226.66805,8,0,1,0.079358436,0.10181311,1,-0.40650001,119.55166,36.911415,52.778332,99.657928,54.095581,68.281059,0,0,0,173.10277,14.05776,82.58654,104.66522,22.989679,19.308449,20.767498,0,115.43428,238.62708,168.66,0.33729008,6,3.5392628,9.75068,539.20038,618.48047,43.204517,0,0,11.365152,354.45633,38.848595,108.83736,791.11499,2884,53,152,0.60281032,0.30526057,0.5,1,2,0 367,Ic1c(C(=O)N(C[C@@H](O)CO)C)c(I)c(NC(=O)C(CO)CO)c(I)c1C(=O)N(C[C@@H](O)CO)C,Iobitridol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,80.438202,0,0,3,5,9,0,6,0,63,7,16,35,20,117.48504,1.8648418,0,0,20,0,0,28,3,3,9,0,0,3.3309374,-2.5936935,-0.54058141,0.64701718,2.5843856,-2.7498915,-0.61562276,0.55913478,2.4572308,-2.3446338,-0.42341971,0.80817252,2.8345022,48.873795,14,0.40000001,6,63,3,35,7,15,0.42857143,54,0,27.032652,25.383533,12.474691,13.170844,16.35108,13.409137,4.7381649,5.4494896,2,0,1.2366673,14,0,-0.8463515,-0.42485887,0.13123867,2.7443614,-1.0006263,-0.45976561,0.0037915562,2.735821,-0.52288502,-0.2179846,0.2781716,3.0763717,33.028572,15.421075,8.5,35.958652,16.831394,9.2941971,17.292408,12,7,0,3,-0.35600001,-3.1830499,15.343445,0,1,6,0,1,12,4,7.9000001,-7.9000001,4.2811832,-4.2811832,0.059915438,0.092071183,105.75983,146.52725,0,8.6190128,74.894569,25.899061,0,140.97005,0,0,0,0,40.700764,46.742134,0.68101597,0.38706666,0.14818001,0.31898406,0.61293334,0.17080404,401.87613,228.41293,87.442894,188.23653,361.69971,100.79363,0.42857143,0.75,7.9000001,-7.9000001,0.072025314,0.086075947,0.42496979,0.38706666,0.14818001,0.57503021,0.61293334,0.4268502,250.78006,228.41293,87.442894,339.33258,361.69971,251.88969,8,0,1,0.072025314,0.086075947,1,-1.1099,152.31136,40.035728,41.778442,120.58419,58.506378,65.794373,0,0,0,173.10277,15.09905,71.586647,158.55998,9.3897247,19.308449,20.767498,0,136.36053,236.1404,191.10001,0.31599712,6.129283,3.5654671,10.018992,590.11267,675.33765,40.700764,0,0,5.6825762,376.96436,38.848595,127.78487,835.16797,3584,61,168,0.17193569,0.081808649,0.5,3,2,0 368,Ic1c(C(=O)NC(CO)CO)c(I)c(NC(=O)C(O)C)c(I)c1C(=O)NC(CO)CO,Iopamidol (Iomapidol),0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,2/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,70.355446,0,0,3,5,8,0,6,0,53,8,16,31,17,102.47565,1.9335028,0,0,17,0,0,22,3,3,8,0,0,3.2309296,-2.5654657,-0.6868301,0.72098231,2.5650046,-2.7872372,-0.65735203,0.59000206,2.4136138,-2.3220828,-0.44410357,0.89207786,2.8155231,39.674553,10,0.32258064,6,53,3,31,6,13,0.41935483,44,0,23.877951,22.62768,10.060478,10.75663,14.529712,12.015045,4.4990187,5.2103434,1,1,1.316437,12,0,-0.82262444,-0.45846662,0.14609975,2.6289811,-1.1637874,-0.46539634,0.064985871,2.6175163,-0.51898152,-0.22409861,0.27216741,2.9776292,29.032259,13.645214,7.5,31.958557,15.069051,8.3020763,15.535004,11,8,0,3,0.461,-4.1683002,13.788127,0,1,6,0,1,10,3,7.3600001,-7.3600001,3.9253192,-3.9253192,0.064830102,0.10009615,15.836252,130.21317,4.9049287,25.857038,51.620865,38.848595,0,159.71771,0,0,0,0,40.700764,39.248375,0.66383398,0.47276446,0.15770687,0.33616602,0.52723551,0.17845915,336.52908,239.66685,79.949135,170.41859,267.28082,90.46946,0.41666666,0.71428573,7.3600001,-7.3600001,0.07730978,0.099184781,0.47277075,0.435783,0.15770687,0.52722925,0.56421703,0.36952239,239.67003,220.91917,79.949135,267.27765,286.0285,187.32852,7,0,1,0.07730978,0.099184781,1,-1.0143,162.94763,33.787102,43.273731,83.705032,54.095581,0,0,0,0,206.42879,13.57551,71.586647,126.92613,41.000431,20.803736,20.767498,0,99.481384,203.67204,188.45,0.3451173,5.9541965,3.4186544,9.6684866,506.94769,590.29639,40.700764,0,0,17.047728,300.70691,38.848595,125.58309,777.08801,2572,53,148,0.19317788,0.05352205,0.3,1,2,0 369,Ic1c(C(=O)NC)c(I)c(NC(=O)C)c(I)c1C(O)=O,Sodium Iotalamate,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,46.819138,0,0,3,4,4,0,6,0,29,4,8,20,11,59.543488,2.0532238,0,0,11,0,0,9,3,2,4,0,0,3.0900528,-2.3348444,-0.59344935,0.54781139,2.3378112,-2.5410969,-0.50052404,0.66378641,2.3788967,-2.0244591,-0.31750181,0.89246982,2.7211635,24.802862,3,0.15000001,6,29,3,20,3,5,0.25,20,0,15.610366,16.778347,6.5,7.1961522,9.2173204,8.3891735,2.5,3.2440169,0,0,1.5607532,8,0,-0.83989131,-0.49448106,0.10219984,2.3132455,-1.1607196,-0.42643031,0.23225348,2.3931289,-0.48508152,-0.20515123,0.36009854,2.7367985,18.049999,7.3198571,3.8144045,21.488802,8.7952757,4.6141872,9.4499969,6,3,1,1,3.7309999,-4.6844201,10.034142,0,1,6,1,1,3,1,3.8800001,-3.8800001,1.9310044,-1.9310044,0.15190971,0.18383333,70.618774,17.196817,0,17.238026,23.273705,27.65803,0,140.97005,0,0,0,0,40.700764,8.0413227,0.71167326,0.54878074,0.14099635,0.28832671,0.45121923,0.14733036,246.02367,189.71213,48.742085,99.67382,155.98535,50.931732,0.375,0.60000002,3.8800001,-3.8800001,0.16340207,0.18814433,0.59458619,0.54878074,0.14099635,0.40541381,0.45121923,0.26441747,205.54695,189.71213,48.742085,140.15053,155.98535,91.408447,5,0,1,0.16340207,0.18814433,1,2.5165999,18.01075,36.273781,28.841145,25.385227,54.095581,32.897186,0,0,0,206.42879,9.9246197,71.586647,0,48.374905,6.37115,20.767498,0,18.263031,236.56923,95.5,0.4689956,5.321928,2.7967854,8.4055929,345.69748,393.34534,27.133842,0,0,11.365152,224.51486,40.607563,65.632835,613.91498,731,35,98,0.14337,0.020389121,0.6,1,0,0 370,Ic1c(C(=O)NC)c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)NC)c(I)c(C(O)=O)c2I)c(I)c1C(O)=O,Iocarmate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,98.491859,0,0,4,6,8,0,12,0,62,8,16,42,24,125.17274,2.0189152,0,0,24,0,0,20,6,4,8,0,0,1.9416941,-2.5793326,-0.59799635,0.59015411,2.5873103,-2.5457771,-0.51275474,0.70699209,2.6818378,-2.3421879,-0.31445956,0.92111766,2.8367579,51.792141,11,0.25581396,12,63,6,43,5,15,0.3488372,45,0,32.04916,34.38512,13.828427,15.220732,19.596437,17.985453,6.2071066,7.6498299,0,0,1.5260311,19,0,-0.83989757,-0.49166024,0.11413076,2.6213539,-1.1607507,-0.41122624,0.24230134,2.6936281,-0.52505368,-0.20895089,0.34445196,2.9851995,38.183884,17.065557,9.0579185,44.960281,20.173475,10.736836,21.59536,12,6,0,4,7.98,-9.9309597,20.786602,0,1,12,0,2,11,5,7.7600002,-7.7600002,3.9492285,-3.9492285,0.074277371,0.089886665,129.6756,34.393635,0,34.476051,46.547409,55.316059,0,299.34271,0,0,0,0,81.401527,16.082645,0.71408856,0.56914312,0.13981524,0.28591144,0.43085685,0.14609618,497.888,396.82687,97.484169,199.34764,300.40875,101.86346,0.47368422,0.89999998,7.7600002,-7.7600002,0.081701033,0.094072163,0.59798229,0.54418367,0.13981524,0.40201771,0.45581633,0.26220247,416.93457,379.42426,97.484169,280.30106,317.81137,182.81689,10,0,2,0.081701033,0.094072163,1,5.5674,36.0215,72.547562,57.682289,50.770454,108.19116,65.794373,0,0,75.473625,346.20554,20.561239,143.17329,0,96.749809,12.7423,41.534996,75.473625,36.526062,406.48642,191,0.28107527,6.4262648,4.07512,10.471559,697.23566,821.65295,54.267685,0,0,22.730305,453.44681,81.215126,131.26567,1253.868,7051,77,210,0.1571876,0.069870934,0.8,4,4,0 371,Ic1c(C(=O)NCC(=O)Nc2c(I)c(C(=O)NCCO)c(I)c(C(O)=O)c2I)c(I)c(N(C(=O)C)C)c(I)c1C(=O)NC,Ioxaglate,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,100.25865,0,0,4,6,8,0,12,0,64,7,15,43,24,130.60281,2.040669,0,0,24,0,0,21,6,5,8,0,0,2.2071288,-2.4629457,-0.60245866,0.58415294,2.4356196,-2.6748397,-0.5008781,0.68789417,2.4099383,-2.2035322,-0.317312,0.91627187,2.7707965,54.865349,11,0.25,12,65,6,44,5,15,0.34090909,47,0,32.919403,35.125229,14.121321,15.513625,20.023958,18.076056,5.3535533,6.8189321,0,0,1.5113741,18,0,-0.84009278,-0.4916673,0.11358731,2.6315889,-1.1629349,-0.44977629,0.20395763,2.6654208,-0.51330966,-0.20851026,0.33631295,3.0242851,39.179752,17.236816,8.8783197,45.436726,20.059532,10.357917,21.196266,13,6,0,3,6.171,-9.6391401,21.086821,0,1,12,0,2,10,3,8.4499998,-8.4499998,4.2587719,-4.2587719,0.068878613,0.092344254,122.88604,88.12957,0,34.476051,46.547409,53.557091,0,281.94009,0,0,0,0,81.401527,16.082645,0.72747159,0.52332908,0.13445714,0.27252841,0.47667095,0.13807128,527.43176,379.42426,97.484169,197.58867,345.59616,100.1045,0.5,1,8.4499998,-8.4499998,0.075029589,0.086390533,0.55880135,0.52332908,0.13445714,0.44119868,0.47667095,0.30674154,405.14236,379.42426,97.484169,319.87805,345.59616,222.39388,9,0,2,0.075029589,0.086390533,1,3.4453001,82.541794,52.050133,57.682289,83.190643,108.19116,65.794373,0,0,0,379.53156,20.900141,143.17329,25.385227,92.499649,12.7423,23.524246,0,91.844795,439.81244,194.24001,0.27608413,6.4594316,3.9558682,10.574499,725.02045,839.55585,67.834602,0,0,22.730305,482.27878,79.456154,131.26567,1268.8829,6750,81,216,0.20708485,0.48602015,0.9,4,4,0 372,Ic1c(C(=O)NCC(O)CO)c(I)c(N(C(=O)C)CC(O)CN(C(=O)C)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c(I)c1C(=O)NCC(O)CO,Iodixanol ,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,141.6689,0,0,3,5,15,0,12,0,106,13,28,62,35,203.79677,1.922611,0,0,35,0,0,44,6,6,15,0,0,2.5716641,-2.6065888,-0.59179127,0.61829257,2.6013112,-2.7735152,-0.58327872,0.59856582,2.4874356,-2.3386517,-0.38989997,0.86427218,2.8786407,81.989105,24,0.38095239,12,107,6,63,6,28,0.44444445,89,0,47.333252,45.539436,20.957819,22.350124,28.996721,24.410618,9.0824833,10.570517,4,4,1.3072542,22,0,-0.83003014,-0.46278441,0.12303619,2.9734302,-1.1630626,-0.47044176,0.061230112,2.9654012,-0.52247512,-0.21941984,0.28993502,3.3144267,58.125977,27.723772,15.78478,63.917999,30.533611,17.403049,31.478182,21,13,0,3,1.169,-8.09692,27.621405,0,1,12,0,2,22,4,13.9,-13.9,7.3861694,-7.3861694,0.03441821,0.053127065,121.93716,251.74275,0,34.476051,118.81661,51.798122,0,281.94009,0,0,0,0,81.401527,70.455429,0.68153077,0.42841285,0.14997214,0.31846926,0.57158715,0.16849712,690.09607,433.79703,151.85695,322.47168,578.77069,170.61475,0.5,1,13.9,-13.9,0.040935252,0.052517984,0.48602796,0.42841285,0.14997214,0.51397204,0.57158715,0.3639999,492.13623,433.79703,151.85695,520.43152,578.77069,368.57455,11,0,2,0.040935252,0.052517984,1,-1.5869,306.75867,31.552702,90.025536,194.3425,108.19116,0,0,0,0,412.85757,27.295,143.17329,228.46704,88.249489,45.085545,5.513495,0,225.8952,407.34409,339.09,0.2081393,6.9772801,4.2441311,11.662036,1012.5677,1185.8352,81.401527,0,0,22.730305,633.55432,77.697189,226.23412,1550.188,17289,110,304,0.34252045,0.059660759,0.2,3,4,0 373,Ic1c(C(=O)NCC(O)CO)c(I)c(N(C(=O)C)CC(O)CO)c(I)c1C(=O)NCC(O)CO,Iohexol ,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Fourches LiuZ_SIDER Rodgers,Negative,0,77.34462,0,0,3,5,9,0,6,0,60,8,17,34,19,113.45228,1.8908713,0,0,19,0,0,26,3,3,9,0,0,3.316653,-2.5696719,-0.59809709,0.62487209,2.5729876,-2.7604046,-0.57988691,0.59859848,2.4572458,-2.3194938,-0.38932642,0.88156503,2.8397264,45.367382,13,0.38235295,6,60,3,34,6,15,0.44117647,51,0,26.162407,24.436319,11.474691,12.170844,15.902391,13.058885,4.9494896,5.6935067,3,3,1.26467,14,0,-0.83003014,-0.46206027,0.12308051,2.718689,-1.1630626,-0.47116932,0.033616506,2.7087464,-0.52247512,-0.22059001,0.28981209,3.0601842,32.029411,15.29742,8.8177776,34.958633,16.741026,9.6679745,17.213039,12,8,0,3,-0.25099999,-3.5399201,14.869492,0,1,6,0,1,12,4,7.9699998,-7.9699998,4.279099,-4.279099,0.059409413,0.091702841,60.968578,153.9386,0,17.238026,74.894569,25.899061,0,140.97005,0,0,0,0,40.700764,46.879025,0.66451073,0.40704265,0.15597783,0.33548927,0.59295738,0.17951143,373.11523,228.54984,87.579788,188.37341,332.93884,100.79363,0.42857143,0.75,7.9699998,-7.9699998,0.071392722,0.091593474,0.45723379,0.40704265,0.15597783,0.54276621,0.59295738,0.3867884,256.73157,228.54984,87.579788,304.75708,332.93884,217.17729,8,0,1,0.071392722,0.091593474,1,-1.6275001,191.45717,15.776351,48.247093,118.09751,54.095581,0,0,0,0,206.42879,14.65642,71.586647,152.31136,44.124744,25.777098,2.7567475,0,133.87386,203.67204,199.89,0.32275695,6.0874629,3.5406394,9.935358,561.48865,649.29272,40.700764,0,0,11.365152,343.06491,38.848595,133.46744,821.14099,3312,57,162,0.30397215,0.062714294,0.6,2,2,0 374,Ic1c(C(=O)NCC(O)CO)c(I)c(N(C(=O)CO)CCO)c(I)c1C(=O)NCC(O)CO,Ioversol,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,74.25103,0,0,3,5,9,0,6,0,57,8,17,33,18,109.33788,1.9182085,0,0,18,0,0,24,3,3,9,0,0,3.2911642,-2.5513334,-0.63128817,0.66705495,2.5536082,-2.7598133,-0.64090258,0.59859264,2.4280763,-2.3130972,-0.42305937,0.87807465,2.8164628,43.180969,13,0.39393941,6,57,3,33,6,15,0.45454547,48,0,25.292164,23.566076,10.604448,11.3006,15.546549,12.65397,4.4865465,5.2079082,2,2,1.2916644,14,0,-0.83003014,-0.46207079,0.13743165,2.6791775,-1.1630626,-0.48194152,0.033586528,2.6669164,-0.52247512,-0.23472354,0.28316706,3.0276105,31.030304,15.186172,8.2734842,33.958607,16.666464,9.0986309,17.150604,12,8,0,3,-0.498,-3.5325601,14.425773,0,1,6,0,1,12,4,7.9699998,-7.9699998,4.273181,-4.273181,0.059491687,0.092027776,42.617069,140.10674,14.951293,17.238026,61.945034,38.848595,0,140.97005,0,0,0,0,40.700764,46.879025,0.65388858,0.41993031,0.16091636,0.34611142,0.58006972,0.18519506,355.88315,228.54984,87.579788,188.37341,315.70676,100.79363,0.5,1,7.9699998,-7.9699998,0.071392722,0.091593474,0.42159,0.41993031,0.16091636,0.57840997,0.58006972,0.41749364,229.45312,228.54984,87.579788,314.80344,315.70676,227.22366,7,0,1,0.071392722,0.091593474,1,-2.016,191.45717,15.776351,41.778442,139.02377,54.095581,0,0,0,0,173.10277,14.19692,71.586647,152.31136,44.124744,19.308449,2.7567475,0,154.80013,170.34602,199.89,0.32984608,6.044394,3.5131624,9.8480234,544.25659,624.86353,40.700764,0,0,11.365152,327.25641,38.848595,133.46744,807.11401,3054,56,156,0.13235667,0.077044412,0.5,0,0,0 375,Ic1c(C(=O)NCCO)c(I)c(N(C(=O)C)C[C@@H](O)CO)c(I)c1C(=O)NC[C@@H](O)CO,Ioxilan,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,73.449036,0,0,3,5,8,0,6,0,56,7,15,32,18,106.60435,1.9036491,0,0,18,0,0,24,3,3,8,0,0,3.3082211,-2.5686128,-0.59135002,0.6206035,2.5718677,-2.7575533,-0.57591701,0.59261143,2.4566233,-2.3184679,-0.38912535,0.87393022,2.8380363,43.180969,12,0.375,6,56,3,32,6,14,0.4375,47,0,24.585058,23.411757,10.897341,11.593493,15.008544,12.484189,4.6329932,5.3770099,2,0,1.2835664,13,0,-0.83122122,-0.45769319,0.1194628,2.6881745,-1.1629936,-0.46574831,0.047344089,2.6854057,-0.52232534,-0.22098352,0.28862292,3.0359404,30.03125,14.411157,8.0332413,32.958584,15.863726,8.8617573,16.338934,11,7,0,3,0.322,-3.74246,14.271128,0,1,6,0,1,11,4,7.29,-7.29,3.8925457,-3.8925457,0.065309122,0.10103238,60.968578,144.76828,0,17.238026,64.570396,25.899061,0,140.97005,0,0,0,0,40.700764,39.111485,0.6812557,0.41327459,0.14939773,0.3187443,0.58672541,0.16934659,363.94492,220.78229,79.812248,170.28171,313.44434,90.46946,0.46153846,0.85714287,7.29,-7.29,0.078052126,0.10013717,0.47258258,0.41327459,0.14939773,0.52741742,0.58672541,0.37801969,252.46619,220.78229,79.812248,281.76044,313.44434,201.9482,7,0,1,0.078052126,0.10013717,1,-0.98839998,166.07195,15.776351,41.778442,118.09751,54.095581,0,0,0,0,206.42879,14.05574,71.586647,126.92613,44.124744,19.308449,2.7567475,0,133.87386,203.67204,179.66,0.33729008,6,3.4518564,9.7619877,534.22662,616.34131,40.700764,0,0,11.365152,334.60638,38.848595,119.90052,791.11499,2773,54,152,0.34698939,0.12323336,0.6,0,2,0 376,Ic1c(C(=O)NC[C@@H](O)CO)c(I)c(N(C(=O)CO)C)c(I)c1C(=O)NC[C@@H](O)CO,Iomeprol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,70.355446,0,0,3,5,8,0,6,0,53,7,15,31,17,102.47565,1.9335028,0,0,17,0,0,22,3,3,8,0,0,3.1765513,-2.5502043,-0.60399312,0.63129842,2.5526755,-2.7596135,-0.58155239,0.5986194,2.4110293,-2.3129542,-0.38936472,0.89116919,2.8030016,40.994553,11,0.3548387,6,53,3,31,6,13,0.41935483,44,0,23.877951,22.704649,10.190234,10.886387,14.508544,11.968728,3.9865465,4.7079082,2,0,1.3128434,14,0,-0.83003014,-0.46239752,0.12351047,2.6230159,-1.1630626,-0.48229611,0.047766354,2.6182165,-0.52247512,-0.22287343,0.28664768,2.9789567,29.032259,13.645214,7.5,31.958557,15.069051,8.3020763,15.535004,11,7,0,3,0.19599999,-3.7351,13.791408,0,1,6,0,1,10,3,7.29,-7.29,3.8852153,-3.8852153,0.065432347,0.10099968,65.459587,108.09389,14.951293,17.238026,51.620865,38.848595,0,140.97005,0,0,0,0,40.700764,39.111485,0.67063153,0.42704955,0.15437734,0.32936847,0.57295042,0.17499112,346.71286,220.78229,79.812248,170.28171,296.21225,90.46946,0.5,1,7.29,-7.29,0.078052126,0.10013717,0.43557084,0.42704955,0.15437734,0.56442916,0.57295042,0.41005182,225.18774,220.78229,79.812248,291.80679,296.21225,211.99455,7,0,1,0.078052126,0.10013717,1,-1.3785,166.07195,15.776351,41.778442,99.657928,54.095581,32.897186,0,0,0,173.10277,13.59404,71.586647,126.92613,44.124744,19.308449,2.7567475,0,115.43428,203.24321,179.66,0.3451173,5.9541965,3.5010529,9.6575203,516.99457,591.91217,40.700764,0,0,11.365152,318.79788,38.848595,119.90052,777.08801,2624,53,148,0.14899014,0.056761172,0.5,0,0,0 377,Ic1c(C(=O)N[C@H]2[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O)CO)c(I)c(NC(=O)C)c(I)c1N(C(=O)C)C,Metrizamide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,72.115448,0,0,3,5,8,0,6,0,54,6,14,32,17,104.08801,1.9275557,0,0,18,0,0,22,3,3,8,0,0,2.2944911,-2.7259641,-0.59374613,0.59068227,2.7864442,-2.9472799,-0.56708759,0.56477433,2.5677233,-2.518122,-0.3429378,0.85250264,2.9789274,42.910553,6,0.18181819,6,55,3,33,4,8,0.24242425,46,0,24.488682,23.569307,11.093858,11.79001,14.826382,12.402479,4.4915814,5.2296157,5,0,1.3051924,13,0,-0.8265599,-0.47257966,0.09663894,2.7603474,-1.1626261,-0.44626293,0.059297394,2.7236848,-0.52044392,-0.21380118,0.27349874,3.0635211,28.23875,11.620158,5.9917355,30.991358,12.791409,6.6096992,12.388223,11,6,0,3,1.0140001,-4.1805301,14.005647,0,1,12,0,2,7,3,6.987,-6.987,3.7870202,-3.7870202,0.067234039,0.10360815,99.12252,69.536919,17.860746,28.392935,67.195755,12.949531,0,140.97005,0,0,0,0,40.700764,33.847698,0.69702166,0.42210782,0.1460083,0.30297834,0.57789218,0.15697005,355.88315,215.51851,74.548462,154.69374,295.05841,80.145287,0.46153846,0.85714287,6.987,-6.987,0.081436954,0.10447975,0.53163296,0.42210782,0.1460083,0.46836707,0.57789218,0.32235879,271.43948,215.51851,74.548462,239.13741,295.05841,164.58894,7,1,2,0.081436954,0.10447975,1,-0.0288,122.67597,33.787102,95.617668,20.926258,27.047791,32.897186,0,0,0,242.51155,13.92141,82.58654,101.54091,26.113993,35.099995,23.524246,0,36.70261,269.89523,168.66,0.3448742,6.044394,3.4858525,9.7456846,510.5769,604.58441,43.204517,0,0,11.365152,312.54791,53.557091,108.83736,789.099,2768,60,164,0.058381833,0.16785321,0.3,3,1,0 378,Ic1c(C(O)=O)c(I)c(NC(=O)C)c(I)c1N(C(=O)C)C,Metrizoic Acid,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.912724,0,0,3,3,4,0,6,0,32,3,7,21,12,64.171814,2.0053692,0,0,12,0,0,11,3,2,4,0,0,3.1362417,-2.4153719,-0.54040045,0.39628813,2.3875163,-2.5055411,-0.42022687,0.56649148,2.4401476,-2.0902619,-0.2135755,0.85291761,2.759419,28.309277,4,0.19047619,6,32,3,21,2,5,0.23809524,23,0,16.48061,17.725561,7.5,8.1961527,9.5899992,8.7836008,2.75,3.4880338,0,0,1.4972736,8,0,-0.82633656,-0.48548818,0.014151127,2.388757,-0.99915516,-0.41229814,0.17539121,2.4951961,-0.46984208,-0.15641588,0.37324682,2.8053501,19.047619,7.5130072,4.0500002,22.487875,8.9443502,4.8523736,9.5780678,6,2,1,1,3.9200001,-4.6417499,10.496267,0,1,6,1,1,3,1,3.6270001,-3.6270001,1.8921981,-1.8921981,0.15504953,0.17304723,99.12252,24.727924,0,8.6190128,36.223236,14.708499,0,140.97005,0,0,0,0,40.700764,7.9044313,0.73312807,0.5082767,0.13031706,0.2668719,0.49172327,0.13655484,273.43948,189.57524,48.605194,99.536926,183.40118,50.931732,0.375,0.60000002,3.6270001,-3.6270001,0.17480011,0.17921147,0.6477133,0.5082767,0.13031706,0.3522867,0.49172327,0.22196962,241.5818,189.57524,48.605194,131.39462,183.40118,82.789436,5,0,1,0.17480011,0.17921147,1,3.1396999,3.1243138,36.273781,52.703362,25.385227,27.047791,32.897186,0,0,0,242.51155,10.494,71.586647,0,33.488468,3.185575,23.524246,0,18.263031,269.89523,86.709999,0.45371634,5.3923173,2.8400815,8.5488415,372.97641,419.39029,27.133842,0,0,5.6825762,258.41434,40.607563,59.95026,627.94202,832,37,104,0.1472913,0.019301696,0.5,2,0,0 379,Ic1c(C(O)=O)c(I)c(NC(=O)C)c(I)c1NC(=O)C,Diatrizoic acid,0,Zhu LD,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu Fourches LiuZ_SIDER,Negative,0,46.819138,0,0,4,5,4,0,6,0,29,4,8,20,11,59.543488,2.0532238,0,0,11,0,0,9,3,2,4,0,0,3.0238004,-2.323432,-0.58299261,0.46557987,2.3363326,-2.3817298,-0.52331209,0.58883548,2.4200783,-1.9941061,-0.31823936,0.85476959,2.7286553,24.802862,3,0.15000001,6,29,3,20,2,5,0.25,20,0,15.610366,16.778347,6.5,7.1961522,9.1624784,8.3891735,2.75,3.4880338,0,0,1.5607532,8,0,-0.81042892,-0.50207072,0.078563385,2.3074825,-1.0008125,-0.42246196,0.2318325,2.4295311,-0.46895012,-0.19949943,0.37389082,2.7397749,18.049999,7.3198571,4.25,21.488802,8.7952757,5.1411161,9.4499969,6,3,1,1,3.723,-4.7477398,10.020804,0,1,6,1,1,3,1,3.697,-3.697,1.9035385,-1.9035385,0.15412579,0.17201631,63.087669,24.727924,0,17.238026,36.223236,14.708499,0,140.97005,0,0,0,0,40.700764,8.0413227,0.71167326,0.54878074,0.14099635,0.28832671,0.45121923,0.14733036,246.02367,189.71213,48.742085,99.67382,155.98535,50.931732,0.375,0.60000002,3.697,-3.697,0.1714904,0.17581823,0.66180879,0.54878074,0.14099635,0.33819118,0.45121923,0.19719484,228.78563,189.71213,48.742085,116.91184,155.98535,68.169762,5,0,1,0.1714904,0.17581823,1,3.1154001,0,54.284534,52.703362,25.385227,27.047791,0,0,0,0,242.51155,10.01597,71.586647,0,30.364155,3.185575,41.534996,0,18.263031,236.99806,95.5,0.4689956,5.321928,2.8450079,8.399682,345.69748,393.34534,27.133842,0,0,11.365152,224.51486,40.607563,65.632835,613.91498,746,33,98,0.19811752,0.0040237769,0.6,2,0,0 380,Ic1c(C(O)=O)c(I)cc(I)c1NC(=O)C,Acetrizoate,0,Zhu LD,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,39.396759,0,0,2,2,3,0,6,0,22,3,6,16,10,44.55862,2.0253918,0,0,9,0,0,6,3,1,3,0,0,2.7922964,-2.2863219,-0.60225958,0.60010582,2.2999501,-2.3556454,-0.47537681,0.82208425,2.3736341,-1.9709132,-0.31484309,1.0139058,2.6897914,19.905243,2,0.125,6,22,2,16,2,3,0.1875,14,0,12.455666,14.447449,5.0773501,5.7485585,7.3411117,7.2623997,2.3273504,3.0605135,0,0,1.7028354,7,0,-0.80611801,-0.49591631,0.078368686,2.1570282,-0.99749464,-0.41121414,0.32708058,2.2926154,-0.46804455,-0.19940093,0.4588649,2.6102705,14.0625,5.5576558,3.25,19.0338,7.6747842,4.5555968,9.1300201,4,2,1,1,4.473,-4.53829,8.685009,0,1,6,1,1,2,1,2.73,-2.73,1.3427234,-1.3427234,0.21844959,0.24386282,37.624023,16.213572,0,8.6190128,23.273705,14.708499,0,153.22495,0,0,0,0,27.133842,7.9044313,0.74707323,0.65210217,0.12136483,0.2529268,0.34789783,0.13156195,215.68155,188.26321,35.038273,73.020477,100.43881,37.982204,0.42857143,0.75,2.73,-2.73,0.23223443,0.23809524,0.71721888,0.65210217,0.12136483,0.28278115,0.34789783,0.16141631,207.06255,188.26321,35.038273,81.639488,100.43881,46.601215,4,0,1,0.23223443,0.23809524,1,3.1570001,0,31.014997,28.841145,25.385227,27.047791,0,0,17.643185,0,206.42879,8.5855999,47.724434,0,30.364155,3.185575,20.767498,17.643185,13.004248,203.67204,66.400002,0.54356444,5,2.6712754,7.733283,288.70203,327.02103,13.566921,0,0,5.6825762,204.21536,27.65803,46.383339,556.86298,413,25,78,0.35890999,0.014783654,0.2,0,0,0 381,Ic1c(C(O)=O)c(I)cc(I)c1NC(=O)CCCCC(=O)Nc1c(I)c(C(O)=O)c(I)cc1I,Iodipamide,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,83.647102,0,0,4,6,6,0,12,0,48,6,12,34,22,95.317116,1.9857733,0,0,20,0,0,14,6,2,6,0,0,1.7547153,-2.5793176,-0.60775226,0.62474155,2.5870409,-2.5282729,-0.48670301,0.87649184,2.681833,-2.3421707,-0.31187299,1.0304246,2.8352091,41.996899,9,0.25714287,12,49,4,35,5,11,0.31428573,33,0,25.739758,29.723324,10.983128,12.325544,15.84402,15.731906,5.8618073,7.2828231,0,0,1.6542189,17,0,-0.80658358,-0.49246046,0.09602695,2.5164957,-0.99878037,-0.40308416,0.3266629,2.6152194,-0.52504444,-0.20542593,0.44628957,2.8791671,30.225306,13.5168,7.9979844,39.967865,18.021624,10.725251,21.184879,8,4,0,2,9.4639997,-9.6386995,18.090117,0,1,12,0,2,9,2,5.46,-5.46,2.7726662,-2.7726662,0.10578892,0.11809582,63.686089,32.427143,0,17.238026,46.547409,29.416998,0,323.85251,0,0,0,0,54.267685,15.808863,0.74960607,0.67540956,0.12014947,0.25039396,0.32459044,0.13024448,437.20377,393.92908,70.076546,146.04095,189.31566,75.964409,0.47058824,0.8888889,5.46,-5.46,0.11611722,0.11904762,0.72005063,0.64557195,0.12014947,0.27994934,0.35442805,0.15979987,419.96576,376.52643,70.076546,163.27898,206.71829,93.202431,9,0,2,0.11611722,0.11904762,1,6.8481998,0,62.029995,57.682289,50.770454,54.095581,0,0,35.286369,75.473625,346.20554,17.8832,95.448868,0,60.72831,6.37115,41.534996,110.75999,26.008495,340.69205,132.8,0.32963872,6.129283,3.9725792,9.8449087,583.24475,689.00433,27.133842,0,0,11.365152,412.84781,55.316059,92.766678,1139.764,4175,57,170,0.28089586,0.040455401,1.0,4,4,0 382,Ic1c(CCC(O)=O)c(I)cc(I)c1\N=C\N(C)C,Iopodate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.642307,0,0,2,3,3,0,6,0,32,2,5,19,13,60.119846,1.8787452,0,0,12,0,0,13,3,2,2,0,0,2.6190951,-2.4676261,-0.53849983,0.45717087,2.4604235,-2.5493915,-0.28878275,0.77245492,2.5065804,-2.1754386,-0.089361943,1.0199277,2.7447226,29.239691,5,0.2631579,6,32,2,19,4,5,0.2631579,24,0,14.576985,16.925192,7.5689139,8.2925291,8.824275,8.6498137,2.784457,3.4663265,0,0,1.4577371,10,0,-0.87935048,-0.4322657,-0.0033924363,2.3272827,-0.95912164,-0.28607196,0.25076884,2.4666402,-0.50204349,-0.074093074,0.39889503,2.7319915,17.052631,7.6952662,5.1199999,22.009092,10.072949,6.7753291,11.668235,4,1,1,1,5.2779999,-4.3593798,10.307168,0,1,7,1,1,5,1,3.174,-3.174,1.394981,-1.394981,0.18631202,0.26369914,106.95284,32.201862,4.2653861,0,10.324173,14.708499,0,164.1348,0,0,0,5.6825762,13.566921,7.7675405,0.85525852,0.53156114,0.075129844,0.14474151,0.46843883,0.069611661,307.55487,191.15184,27.017036,52.049709,168.45276,25.032671,0.5,1,3.174,-3.174,0.20762445,0.24826717,0.66695637,0.50736427,0.075129844,0.33304361,0.49263573,0.25791377,239.84058,182.45052,27.017036,119.76402,177.15407,92.746979,5,0,1,0.20762445,0.24826717,0.21052632,3.73897,0,10.869778,45.626675,25.385227,3.185575,101.44831,0,17.643185,18.868406,173.10277,10.23888,23.862217,19.909843,30.364155,3.185575,2.7567475,55.379993,7.7454643,252.92593,52.900002,0.48546076,5.2479277,3.1073337,8.2051382,359.60458,410.19742,5.6825762,0,0,0,274.22281,39.499016,32.816418,597.96002,732,27,90,0.17992227,0.052700974,0.6,1,0,0 383,Ic1c(CNC(=O)C)c(I)c(NC(=O)C)c(I)c1C(O)=O,Iodamide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.912724,0,0,4,6,4,0,6,0,32,4,8,21,12,64.171814,2.0053692,0,0,12,0,0,11,3,2,4,0,0,2.9616625,-2.4135847,-0.56270003,0.45202404,2.3941453,-2.510716,-0.50459093,0.53896594,2.4604137,-2.1133606,-0.31605521,0.80304044,2.7487307,26.989277,4,0.19047619,6,32,3,21,3,6,0.2857143,23,0,16.317472,17.485453,7.2071066,7.9032593,9.6624784,8.8462801,3.1035533,3.8962822,0,0,1.5030644,9,0,-0.83364552,-0.48867339,0.076215409,2.3738852,-1.1315925,-0.40093318,0.19882043,2.4788029,-0.47971255,-0.20756194,0.34908828,2.7836304,19.047619,8.0222225,4.7333822,22.487875,9.5505781,5.671145,10.227248,6,3,1,1,3.8570001,-4.6917801,10.511796,0,1,6,1,1,4,1,4.0240002,-4.0240002,1.9350429,-1.9350429,0.15158677,0.18197396,84.568726,20.478956,0,17.238026,36.223236,14.708499,0,140.97005,0,0,0,0,40.700764,8.0413227,0.72536319,0.52272439,0.13430178,0.27463681,0.47727564,0.14033504,263.25574,189.71213,48.742085,99.67382,173.21744,50.931732,0.44444445,0.80000001,4.0240002,-4.0240002,0.15755467,0.18141153,0.64151675,0.52880967,0.13430178,0.35848325,0.47119033,0.22418147,232.82539,191.92067,48.742085,130.10417,171.0089,81.362083,5,0,1,0.15755467,0.18141153,0.52380955,3.0595,18.01075,36.273781,52.703362,25.385227,30.233366,0,0,0,0,258.19437,10.35817,71.586647,0,48.374905,6.37115,20.767498,18.439579,18.263031,236.99806,95.5,0.45371634,5.3923173,2.9970746,8.5306063,362.92957,417.77451,27.133842,0,0,11.365152,240.32336,40.607563,65.632835,627.94202,880,34,102,0.13651089,0.02828498,0.6,0,0,0 384,Ic1c(C[C@@H](CC)C(O)=O)c(I)cc(I)c1N,Iopanoic acid,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,46.115517,0,0,2,3,2,0,6,0,29,3,5,17,13,53.053265,1.8294228,0,0,11,0,0,12,3,1,2,0,0,2.6943386,-2.5796418,-0.55805564,0.54415077,2.6024227,-2.5620844,-0.37238768,0.77224654,2.6459014,-2.349134,-0.21771298,0.89586425,2.8467088,24.186483,4,0.23529412,6,29,1,17,5,4,0.23529412,22,0,13.162772,15.608114,6.5689139,7.1627722,7.8791165,8.2627821,3.7431822,4.4150147,1,0,1.5303062,8,0,-0.80396652,-0.38844293,0.034704011,2.4182143,-1.3345021,-0.27083918,0.26543,2.5271482,-0.52469105,-0.16068473,0.35504538,2.7772789,15.058824,6.25,3.4844444,21.045603,8.9167194,5.0523257,11.038691,3,3,1,1,5.4980001,-4.7101002,9.5521975,1,1,6,1,1,4,1,2.6570001,-2.6570001,1.1985791,-1.1985791,0.21943207,0.27620354,49.942921,4.2653861,17.238026,0,10.324173,14.708499,0,172.83611,18.747677,0,0,0,13.566921,14.418659,0.83224642,0.69473344,0.088548407,0.16775359,0.30526659,0.079205193,263.03012,219.56937,27.98558,53.018253,96.479004,25.032671,0.5,1,2.6570001,-2.6570001,0.24802409,0.33872789,0.77770406,0.58035123,0.088548407,0.22229597,0.41964877,0.13374756,245.7921,183.41907,27.98558,70.256279,132.6293,42.270699,4,0,1,0.24802409,0.33872789,0,3.7358699,32.897186,7.7454643,28.841145,25.385227,7.5963712,18.868406,0,17.643185,18.868406,206.42879,9.4126196,23.862217,0,34.774952,3.185575,2.7567475,88.277184,7.7454643,203.67204,63.32,0.52255934,5.0874629,2.8277876,7.899528,316.04837,373.08478,0,0,0,17.742489,238.04089,14.708499,44.876331,570.93402,506,27,82,0.035077721,0.0077092755,0.4,4,0,0 385,Ic1c(N(C(=O)C)C[C@H](C(O)=O)C)c(I)cc(I)c1N,Iocetamic Acid,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,50.444309,0,0,2,3,3,0,6,0,33,3,6,20,13,63.829964,1.9342413,0,0,12,0,0,13,3,2,3,0,0,2.9054787,-2.5614557,-0.52088416,0.46943754,2.5837455,-2.6584291,-0.36385682,0.67081946,2.5380962,-2.308728,-0.17132892,0.89641458,2.8444319,28.217691,5,0.25,6,33,2,20,4,5,0.25,25,0,15.610366,17.25647,7.3618073,8.0330153,9.1624784,8.8387899,3.351624,4.0461121,1,0,1.4737526,9,0,-0.82075995,-0.41112843,0.036019038,2.4654007,-1.3345425,-0.36484888,0.2424472,2.5400386,-0.51305121,-0.12005865,0.34226575,2.8304546,18.049999,7.3198571,4.25,22.447071,9.2079468,5.3910303,10.334573,5,3,1,1,4.2839999,-4.26331,10.401703,1,1,6,1,1,4,1,3.5599999,-3.5599999,1.6864072,-1.6864072,0.15663491,0.19628802,74.577446,22.535803,17.238026,0,23.273705,14.708499,0,153.22495,18.747677,0,0,0,27.133842,14.418659,0.78260809,0.58362746,0.1135753,0.21739192,0.41637254,0.10381662,286.32388,213.52513,41.552502,79.534706,152.33348,37.982204,0.44444445,0.80000001,3.5599999,-3.5599999,0.18511236,0.25280899,0.69943291,0.53238451,0.1135753,0.30056709,0.46761551,0.18699178,255.89354,194.77745,41.552502,109.96506,171.08115,68.412552,5,0,1,0.18511236,0.25280899,1,3.1561999,36.0215,13.004248,52.703362,43.824806,4.4107962,0,0,17.643185,0,242.51155,10.38322,47.724434,0,37.899265,0,5.513495,50.540371,31.443827,236.99806,83.629997,0.4689956,5.321928,2.9344659,8.3889475,365.85861,416.59567,13.566921,0,0,17.742489,260.62286,27.65803,58.443253,613.95898,766,33,98,0.082663007,0.032600239,0.2,2,0,0 386,Ic1cc(cc(I)c1O)C(=O)c1c2c(oc1CC)cccc2,Benziodarone,,,0,Fourches,1,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,2/3,Fourches LiuR Chen,Positive,1,51.027515,0,0,2,2,2,0,15,0,34,1,3,22,16,53.712429,1.5797774,0,0,17,0,0,12,2,0,3,0,0,1.7396255,-2.3705397,-0.66437167,0.6828025,2.4106202,-2.3047793,-0.43097997,0.87859935,2.49137,-2.144335,-0.39945748,0.94558936,2.6798635,23.172483,3,0.125,16,36,1,24,3,3,0.125,19,0,15.853006,16.005844,9.6712084,11.1459,10.524076,8.9141531,5.5427108,7.3981781,0,0,1.2001518,10,0,-0.83425796,-0.42080081,0.063000329,2.4804304,-0.7765395,-0.26211396,0.22098722,2.6179409,-0.51314694,-0.19538116,0.27731964,2.8128614,16.84375,6.8571429,3.1653478,16.838175,6.8547611,3.164211,5.2464395,3,1,0,2,6.4809999,-7.0392699,10.417796,0,1,16,0,3,3,2,2.5699999,-2.5699999,1.5025228,-1.5025228,0.14468828,0.30546284,40.525509,36.259377,16.917038,8.458519,10.324173,0,0,130.74474,55.51239,0,0,0,13.566921,10.271297,0.89409637,0.65129697,0.073898628,0.10590363,0.34870306,0.032005005,288.41757,210.09535,23.838217,34.162392,112.48462,10.324173,0.5,1,2.5699999,-2.5699999,0.22178988,0.22178988,0.86787492,0.62624699,0.073898628,0.13212509,0.37375301,0.05822647,279.95905,202.01472,23.838217,42.620911,120.56523,18.782692,5,1,3,0.22178988,0.22178988,1,5.1409702,25.385227,5.6876111,3.3192859,0,35.682186,28.375751,0,113.26828,0,152.13345,10.25653,33.369564,25.385227,3.3192859,17.063398,7.4091749,124.72751,5.6876111,146.89003,50.439999,0.46637034,5.5849624,3.0742695,8.649828,322.57996,431.68539,13.566921,0,0,0,255.21227,27.879314,27.133842,518.08801,988,38,118,0.79773623,0.47617471,0.5,1,1,1 387,Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c1c2c(oc1CCCC)cccc2,Amiodarone,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,I ,0,Rodgers,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Rodgers Chen,Positive,1,77.542999,0,0,2,3,3,0,15,0,60,0,3,31,24,90.680695,1.5113449,0,0,25,0,0,29,2,1,3,0,0,1.591565,-2.6697471,-0.54080963,0.4738214,2.5691428,-2.7503822,-0.38271686,0.75776958,2.6687145,-2.393193,-0.21074857,0.81327635,2.8367901,45.653004,11,0.33333334,16,62,1,33,6,11,0.33333334,45,0,22.380104,22.656733,15.913849,17.38854,14.993933,13.046243,8.4569244,10.312391,0,0,0.99715388,16,0,-0.8559472,-0.40159106,-0.022997096,2.6812913,-0.9616729,-0.27041867,0.1682269,2.7930021,-0.52895296,-0.11850416,0.20296051,2.991055,25.619835,12.459259,6.3208814,25.613871,12.456261,6.3193235,10.292034,4,0,0,2,8.1879997,-9.0343504,14.566408,0,1,16,0,3,11,3,3.21,-3.211,2.0080376,-2.0080376,0.098145679,0.2285593,121.96401,51.282921,25.375559,8.458519,0,0,0,165.8307,101.70906,0,0,0,13.566921,5.0075121,0.96233857,0.58012366,0.037661422,0.037661422,0.41987637,0,474.62076,286.1142,18.574432,18.574432,207.08101,0,0.5,1,3.21,-3.211,0.17757009,0.25225785,0.83462691,0.39893118,0.037661422,0.1653731,0.60106879,0.12771168,411.63397,196.75095,18.574432,81.561218,296.44427,62.986786,8,1,3,0.17757009,0.25225785,1,6.9361701,10.999887,8.8119249,3.3192859,76.244995,35.682186,28.375751,0,113.26828,37.736813,218.78549,14.34175,33.369564,14.124202,3.3192859,17.063398,7.4091749,162.46432,81.932602,213.54207,42.68,0.36097246,6.044394,3.7471545,9.6065483,493.19519,647.16089,16.070677,0,0,0,428.60315,27.879314,16.070677,645.31897,2897,50,156,0.9329769,0.91574329,1.0,3,2,1 388,Ic1cc(cc(I)c1Oc1cc(I)c(O)c(I)c1)C[C@H](N)C(O)=O,Levothyroxine,0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,59.442722,0,0,4,5,4,0,12,0,35,4,8,24,18,66.867798,1.9105085,0,0,15,0,0,11,4,1,4,0,0,1.8936124,-2.4787138,-0.67869681,0.68493426,2.5062897,-2.7321019,-0.48640838,1.0538911,2.4649458,-2.2277873,-0.28402144,1.2708766,2.7598932,28.599277,5,0.2,12,36,1,25,4,5,0.2,23,0,18.016144,20.523983,8.0938578,9.3090363,11.184448,10.823723,4.3598781,5.7491498,1,0,1.582387,13,0,-0.8107419,-0.44613695,0.051221799,2.3926785,-1.363467,-0.34100467,0.4435201,2.5454159,-0.49890575,-0.19539262,0.5866679,2.7737563,20.313601,8.5895061,5.25,27.173117,11.633377,7.1738362,13.171463,5,4,1,1,4.6792698,-6.4939499,12.708792,0,1,12,0,2,5,2,3.974,-3.9749999,1.9047208,-1.9047208,0.14535543,0.18782865,20.691149,41.389931,25.696545,0,20.648346,14.708499,0,247.88953,0,0,0,0,13.566921,24.689957,0.82013887,0.69914436,0.093473405,0.17986113,0.30085567,0.086387731,335.66714,286.14639,38.256878,73.613724,123.13447,35.356846,0.46153846,0.85714287,3.974,-3.9749999,0.16582789,0.24905661,0.77645195,0.67788434,0.087355956,0.22354808,0.32211566,0.13619213,317.78693,277.4451,35.75312,91.49395,131.83578,55.740829,7,0,2,0.16582789,0.24905661,1,4.5572701,69.282303,7.7454643,34.482758,25.385227,3.185575,18.868406,0,70.572739,0,242.85832,12.4806,23.862217,36.385113,32.0238,22.897827,32.897186,89.441139,7.7454643,227.12804,92.779999,0.42571631,5.643856,3.4691186,8.8572464,409.28088,490.94943,0,0,0,0,313.44656,17.212255,58.443253,776.87201,1438,38,122,0.065628916,0.05048079,0.9,4,4,0 389,Ic1cc(cc(I)c1Oc1cc(I)c(O)cc1)CC(N)C(O)=O,Triiodothyronine,0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,1/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,54.759518,0,0,4,5,4,0,12,0,35,4,8,23,17,65.14711,1.861346,0,0,15,0,0,12,3,1,4,0,0,1.858938,-2.4787209,-0.67812967,0.69229913,2.5062861,-2.7321019,-0.50706571,0.96929443,2.463989,-2.2277892,-0.32640943,1.1723559,2.7597749,26.102484,5,0.20833333,12,36,1,24,4,5,0.20833333,23,0,17.145901,18.06587,8.1712084,9.4387932,10.773765,9.6393251,4.4432111,5.9158163,1,1,1.4201546,13,0,-0.81074238,-0.44776854,0.0635681,2.3911281,-1.363467,-0.34396404,0.36236659,2.5384727,-0.49890652,-0.19897161,0.45017514,2.7561858,19.326389,8.3927336,5.2349792,22.951109,10.04514,6.3026862,10.023787,5,4,1,1,3.4542699,-5.50243,11.424568,0,1,12,1,2,5,1,4.0430002,-4.0440001,1.9064926,-1.9064926,0.14522034,0.1881976,17.651054,45.655315,25.696545,0,20.648346,14.708499,0,213.15442,0,0,0,0,13.566921,24.689957,0.80409956,0.66905445,0.101809,0.19590046,0.33094555,0.094091453,302.15732,251.41129,38.256878,73.613724,124.35976,35.356846,0.46153846,0.85714287,4.0430002,-4.0440001,0.16299777,0.24480712,0.75651675,0.64589858,0.095146023,0.24348323,0.35410145,0.14833722,284.2771,242.70998,35.75312,91.49395,133.06107,55.740829,7,0,2,0.16299777,0.24480712,1,3.9526701,69.282303,7.7454643,32.823112,25.385227,3.185575,18.868406,0,88.215919,0,186.07631,11.2089,23.862217,36.385113,30.364155,22.897827,32.897186,107.08433,7.7454643,170.34602,92.779999,0.43892586,5.5849624,3.4537501,8.7299814,375.77106,458.38391,0,0,0,0,279.22495,17.212255,58.443253,650.97601,1294,35,116,0.051404301,0.041196872,0.5,4,3,0 390,Ic1ccc(cc1)[C@H](CCCCCCCCC(OCC)=O)C,Iofendylate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.730995,0,0,2,3,1,0,6,0,51,0,1,22,19,65.701622,1.288267,0,0,19,0,0,29,1,0,2,0,0,1.8863097,-2.7205842,-0.56688601,0.59905666,2.661459,-2.5585659,-0.34517658,0.74127954,2.825902,-2.4673841,-0.22224495,0.84820843,2.9164042,38.167004,11,0.5,6,51,1,22,11,12,0.54545456,44,0,16.208897,16.102673,12.750712,13.501789,10.630229,9.6209555,7.656301,8.5672798,1,0,0.84819955,17,0,-0.80146402,-0.38363576,0.0445485,2.6679454,-0.84524024,-0.26533973,0.14023148,2.8115776,-0.53239405,-0.15938443,0.20141923,2.9119697,20.045454,12.426036,9.6938772,19.98579,12.387232,9.6625786,11.253119,2,0,1,1,7.0180001,-7.1504898,10.396371,0,1,6,0,1,11,2,1.825,-1.825,1.3529212,-1.3529212,0.19376677,0.23317771,109.84528,40.54361,0,0,0,14.708499,0,109.85867,86.764053,0,0,0,13.566921,2.503756,0.9185285,0.56299251,0.042538561,0.081471488,0.43700746,0.038932923,347.0116,212.69339,16.070677,30.779177,165.0974,14.708499,0.47058824,0.8888889,1.825,-1.825,0.36109591,0.31232876,0.87895292,0.30251887,0.042538561,0.12104707,0.6974811,0.078508511,332.06033,114.28885,16.070677,45.730469,263.50195,29.659792,9,0,1,0.36109591,0.31232876,0.45454547,6.0785999,0,7.7454643,36.521748,20.926258,3.185575,0,4.4107962,70.572739,150.94725,123.43404,10.1143,34.862103,0,1.6596429,7.5963712,0,221.51997,28.671722,123.43404,26.299999,0.43949699,5.4594316,3.8526807,8.5450344,377.7908,490.85498,13.566921,0,0,0,325.02451,17.212255,13.566921,416.34299,1495,25,96,0.17315932,0.20524496,0.9,0,1,0 391,N(/NC(N)=N)=C(/C=N\NC(N)=N)\C,Mitoguazone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,25.601517,0,0,2,4,4,0,0,0,25,6,10,13,1,37.467213,1.4986886,0,0,5,0,0,12,0,8,0,0,0,3.2748437,-2.2749364,-0.34768409,0.38795134,2.2386408,-2.593065,-0.34925365,0.42767847,2.2162509,-1.9521838,-0.12116675,0.61656964,2.5595803,13.118484,3,0.25,0,24,4,12,2,5,0.41666666,20,0,10.267585,7.1264782,3.0773504,3.4391575,6.0197444,3.2950447,0.78867513,0.98559856,0,0,0.7977407,9,0,-0.82847983,-0.41575286,0.0054988563,1.9783325,-1.3709558,-0.39787263,0.082477421,1.8975782,-0.46711627,-0.13213161,0.20482765,2.2894654,13,7.4081631,9.9173555,7.9086676,4.2945151,5.5145135,2.612607,8,8,1,1,3.776,-1.01626,4.4750519,0,1,4,1,0,5,1,5.1999998,-5.1999998,2.1379917,-2.1379917,0.097368121,0.17248492,12.796158,27.710854,0,68.952103,31.363148,0,0,18.747677,0,0,18.842079,7.7507091,24.393608,13.302238,0.65688288,0.37093201,0.20301458,0.34311709,0.62906796,0.14010251,147.04887,83.036316,45.446556,76.809708,140.82227,31.363148,0.44444445,0.80000001,5.1999998,-5.1999998,0.10576923,0.16346154,0.15996359,0.28718415,0.28718415,0.84003639,0.71281582,0.55285227,35.809223,64.288635,64.288635,188.04936,159.56995,123.76072,5,1,0,0.10576923,0.16346154,1,-1.68576,101.57083,6.5549331,17.214357,0,0,33.326015,0,63.343933,0,33.326015,5.1700602,0,33.326015,99.120392,0,65.794373,0,6.5549331,50.540371,148.52,0.5894835,4.5849624,3.049191,7.037127,223.85858,230.91087,18.842079,0,0,54.327057,29.408449,58.362206,108.65411,184.207,314,11,52,0.09589573,0.0074385689,0.0,0,0,0 392,N(C(Cc1ccccc1)(C)C)C,Mephentermine,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,31.795481,1,1,0,0,1,0,6,0,29,1,2,12,11,33.340832,1.1496838,0,0,11,0,0,17,0,1,0,0,0,2.3027208,-2.6938357,-0.33902371,0.4056164,2.6206639,-2.7861152,-0.2652562,0.49510294,2.6135449,-2.4210672,-0.22527233,0.54269904,2.8893199,19.244518,3,0.25,6,29,0,12,5,3,0.25,23,0,9.0270977,8.0938578,7.5938582,8.3199911,5.6389585,4.3677902,3.6177905,4.5782981,0,0,0.61078262,7,0,-0.85079503,-0.29707083,-0.0012059736,2.4488678,-1.152898,-0.23202878,0.079902656,2.5081847,-0.52177376,-0.14111899,0.099048927,2.7057533,10.083333,4.296875,3.515625,8.1382713,3.3936946,2.7295666,2.3015673,1,1,1,0,2.6440001,-1.84127,5.303895,0,1,6,1,1,3,0,1.794,-1.794,0.77980679,-0.77980679,0.15663309,0.40233427,46.919247,21.326929,8.6190128,0,0,0,0,71.643898,61.274521,0,0,0,0,0.13689101,0.99934787,0.63383669,0.00065210881,0.00065210881,0.36616334,0,209.7836,133.05531,0.13689101,0.13689101,76.865189,0,0.42857143,0.75,1.794,-1.794,0.2006689,0.50167227,0.84758711,0.30306688,0.00065210881,0.15241291,0.69693309,0.1517608,177.9259,63.619949,0.13689101,31.994593,146.30055,31.857702,4,0,1,0.2006689,0.50167227,1,2.2270701,18.01075,0,0,0,3.185575,51.765594,0,88.215919,0,66.652031,5.3284702,0,0,18.01075,3.185575,0,107.08433,0,99.549217,12.03,0.65002245,4.5849624,2.5825226,6.8477697,209.9205,267.30295,0,0,0,0,189.77586,0,5.6825762,163.26399,205,13,56,0.26326153,0.042809576,0.0,0,0,0 393,N(C)C1(C2CC(CC2)C1(C)C)C,Mecamylamine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,34.462654,1,1,0,0,1,0,0,0,33,1,2,12,11,36.172592,1.0961392,0,0,11,0,0,21,0,1,0,0,0,2.3449597,-2.8296928,-0.078802615,0.13580425,2.9534221,-2.8612688,-0.0025995786,0.20673662,3.0138464,-2.5671852,0.017512748,0.21912508,3.2130756,23.617348,1,0.07692308,0,34,0,13,5,1,0.07692308,34,0,8.9831276,8.776021,8.276021,8.276021,5.5210037,5.2103434,4.4603434,4.4603434,3,3,0.61707342,5,0,-0.84953189,-0.20300363,-0.10655995,2.916312,-1.1535141,-0.1286521,-0.037,2.9772239,-0.54096723,-0.096087858,-0.023601752,3.1437562,8.5917158,2.2727273,0.82644629,8.5917158,2.2727273,0.82644629,1.627219,1,1,1,0,2.822,-1.6591001,5.1042209,0,1,8,1,2,3,0,0.89999998,-0.89999998,0.70273733,-0.70273733,0.17385134,0.44541788,85.307716,0,8.6190128,0,0,0,0,68.090309,37.495354,0,0,0,0,0.13689101,0.99931437,0.52954137,0.00068565737,0.00068565737,0.47045866,0,199.51239,105.72255,0.13689101,0.13689101,93.926735,0,0.40000001,0.66666669,0.89999998,-0.89999998,0.40000001,1,0.839746,0.00068565737,0.00068565737,0.16025399,0.99931437,0.15956832,167.65469,0.13689101,0.13689101,31.994593,199.51239,31.857702,3,0,2,0.40000001,1,0,2.4205999,18.01075,0,0,0,8.8215923,32.897186,0,0,56.605217,99.978043,5.2076702,0,0,26.832342,0,0,56.605217,0,132.87523,12.03,0.68129086,4.7004399,1.9992244,6.9181075,199.64929,271.112,0,0,0,0,173.96738,0,5.6825762,167.29599,161,21,70,0.49611953,0.0022062159,0.0,0,0,0 394,N(CC#C)C1CCc2c1cccc2,Rasagiline,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/2,LiuR LiuZ_SIDER,Negative,0,30.888309,1,1,0,0,1,0,6,0,26,1,2,13,12,31.086166,1.1956217,0,0,12,0,0,13,0,1,0,0,0,1.8529269,-2.546952,-0.5795849,0.63226676,2.6185577,-2.6014671,-0.50738525,0.69430774,2.7171931,-2.2809196,-0.44750762,0.76937228,2.8957682,14.871691,2,0.14285715,6,27,0,14,4,3,0.21428572,20,1,9.0960121,7.585422,7.085422,8.3889055,6.4150147,4.6622839,4.0200558,5.5067668,1,1,0.64369166,8,0,-0.82790661,-0.37823388,0.082574941,2.4431856,-1.1208588,-0.27006176,0.16534033,2.5447857,-0.52200186,-0.21502459,0.1730158,2.7188942,9.5510206,4.4814816,2.0833333,6.9843621,3.1823757,1.4427308,1.7097588,1,1,1,0,2.4619999,-2.4296701,5.4698925,0,1,11,1,2,3,0,2.165,-2.165,0.86994278,-0.86994278,0.14183663,0.34355026,20.207504,43.050026,12.884399,0,0,0,0,21.819706,64.82811,25.854858,0,0,0.13689101,0,0.99927485,0.59666634,0.00072512933,0.00072512933,0.40333366,0,188.64461,112.63956,0.13689101,0.13689101,76.14193,0,0.5,1,2.165,-2.165,0.21709007,0.4157044,0.86707282,0.50448239,0.00072512933,0.13292716,0.49551761,0.13220203,163.6873,95.236938,0.13689101,25.094189,93.544556,24.957298,4,0,2,0.21709007,0.4157044,1,1.992178,18.01075,0,0,35.47015,37.859333,18.868406,0,70.572739,22.850374,0,5.4450698,0,0,18.01075,27.383692,0,108.30955,49.927761,0,12.03,0.64772749,4.8073549,2.7001994,7.0712709,188.78149,266.03265,0,0,0,0,171.48405,0,5.6825762,171.243,251,16,64,0.13827579,0.057285115,0.0,0,0,0 395,N(CC(CC)C)CCCCCCCCCCC,Colesevelam hydrochloride,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,52.597755,0,0,1,2,1,0,0,0,52,1,2,17,16,52.897961,1.0172684,0,0,16,0,0,35,0,1,0,0,0,2.9380736,-2.7414112,0.022977512,0.04265973,2.664676,-2.7654798,0.123,0.123,2.8233135,-2.4820192,0.1057,0.1057,2.9232018,38.922245,13,0.8125,0,51,0,16,17,13,0.8125,51,0,12.769738,12.562632,12.062632,12.062632,8.3080606,8.0151672,7.3080606,7.3080606,1,1,0.57347816,15,0,-0.85217071,-0.1370225,-0.11734027,2.6645839,-1.1529452,-0.037,-0.037,2.7731757,-0.53579658,-0.054299999,-0.054299999,2.8826447,17,14.0625,13.937778,17,14.0625,13.937778,14.0625,1,1,1,1,6.145,-5.25419,7.9063311,0,1,0,0,0,13,2,0.89999998,-0.89999998,1.0634307,-1.0634307,0.11467113,0.29688621,145.02312,0,8.6190128,0,0,0,0,35.085964,134.55486,0,0,0,0,0.13689101,0.99957675,0.52494526,0.00042326099,0.00042326099,0.47505477,0,323.28296,169.77771,0.13689101,0.13689101,153.64214,0,0.46666667,0.875,0.89999998,-0.89999998,0.40000001,1,0.89134693,0.00042326099,0.00042326099,0.10865305,0.99957675,0.10822979,288.2793,0.13689101,0.13689101,35.140553,323.28296,35.003662,8,0,0,0.40000001,1,0,5.1529002,18.01075,0,0,36.879158,4.4107962,0,0,0,188.68405,99.978043,7.9551702,0,0,22.421547,0,0,188.68405,36.879158,99.978043,12.03,0.50210387,5,3.6973395,7.7840805,323.41983,421.05005,0,0,0,0,289.11786,0,5.6825762,241.463,790,15,64,0.60115469,0.050518747,0.2,0,1,0 396,N(CC(CN1c2c(CCc3c1cccc3)cccc2)C)(C)C,Trimipramine ,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,1/3,LiuZ_SIDER Rodgers,Negative,0,54.736618,0,0,1,2,1,0,12,0,48,0,1,22,20,57.428204,1.1964209,0,0,20,0,0,26,0,2,0,0,0,1.7567483,-2.7030079,-0.52029419,0.58581072,2.6308236,-2.7555196,-0.42246449,0.68366611,2.6436377,-2.4292042,-0.3922593,0.7213136,2.9083216,32.383381,4,0.16666667,12,50,0,24,6,4,0.16666667,38,0,15.526733,13.919006,13.02458,14.372033,10.647867,8.2297506,6.2556543,8.0100031,1,1,0.63844389,9,0,-0.86353076,-0.33609334,0.044801284,2.8229451,-0.95485902,-0.24677467,0.13816564,2.9241877,-0.52540147,-0.18152328,0.1592079,3.1070154,16.84375,7.7134986,4.1103301,13.067566,5.9065099,3.117687,3.5083501,2,0,1,0,4.4619999,-3.6564801,9.2882671,0,1,17,1,3,4,0,2.8670001,-2.8670001,1.2006909,-1.2006909,0.052752942,0.25655946,116.5607,34.123089,0,0,0,0,0,92.806892,92.2771,0,0,0,0,0,1,0.5512262,0,0,0.4487738,0,335.76779,185.084,0,0,150.68379,0,0.44444445,0.80000001,2.8670001,-2.8670001,0.12870596,0.2825253,0.78299874,0.30514038,0,0.21700124,0.69485962,0.21700124,262.90576,102.45631,0,72.86203,233.31148,72.86203,5,0,3,0.12870596,0.2825253,1,4.1209402,3.1243138,3.1243138,0,36.879158,10.781946,103.53119,0,141.14548,0,38.839512,9.5016003,0,3.1243138,7.53511,6.37115,5.513495,178.88228,36.879158,99.120392,6.48,0.46637034,5.5849624,3.0194578,8.6617937,335.76779,461.18695,0,0,0,0,315.91605,0,0,294.44199,979,37,114,0.22212097,0.14741705,0.0,1,0,0 397,N(CCCC12CCC(c3c1cccc3)c1c2cccc1)C,Maprotiline,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,0,Ekins,I ,0,Rodgers,0,1,Chen,0/5,Zhu LiuZ_SIDER Ekins Rodgers Chen,Negative,0,51.636238,0,0,1,2,1,0,12,0,44,1,2,21,20,49.734505,1.1303296,0,0,20,0,0,23,0,1,0,0,0,1.641534,-2.7901697,-0.59160101,0.63698375,2.7554688,-2.7285855,-0.49308649,0.69493538,2.8656542,-2.5180073,-0.44186509,0.77757025,3.0335004,25.803761,4,0.16666667,12,47,0,24,6,4,0.16666667,35,0,14.286246,12.731687,12.231687,13.57914,10.366138,8.2009592,7.3474059,9.1590319,0,0,0.64850169,9,0,-0.8547228,-0.38295662,0.062193193,2.9454839,-1.152532,-0.26999921,0.14236397,3.0656068,-0.52523041,-0.2039053,0.17202634,3.2201028,14.583333,5.8938775,2.2222223,11.476134,4.5784426,1.7091376,2.5020392,1,1,1,0,5.2620001,-4.94558,8.7856121,0,1,19,1,4,4,0,2.674,-2.6760001,1.1104115,-1.1104115,0.10953876,0.28725448,59.715405,34.123089,8.6190128,0,0,0,0,80.070427,98.03923,0,0,0,0,0.13689101,0.99951231,0.63499814,0.00048767022,0.00048767022,0.36500189,0,280.56717,178.24655,0.13689101,0.13689101,102.4575,0,0.44444445,0.80000001,2.674,-2.6760001,0.13462977,0.33632287,0.83902293,0.381221,0.00048767022,0.16097708,0.618779,0.16048941,235.51714,107.01028,0.13689101,45.186916,173.69377,45.050026,5,0,4,0.13462977,0.33632287,0.5714286,4.2114,18.01075,0,0,18.439579,12.7423,32.897186,4.4107962,141.14548,75.473625,0,8.7901697,0,0,18.01075,17.153095,0,216.61909,18.439579,32.897186,12.03,0.49641782,5.5849624,2.9066706,8.5255194,280.70404,427.77222,0,0,0,0,254.9436,0,5.6825762,277.41098,810,40,118,0.1660932,0.11087159,0.1,0,0,0 398,N(CCCC1c2c(C=Cc3c1cccc3)cccc2)C,Protriptyline,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,48.542652,0,0,1,2,1,0,12,0,41,1,2,20,19,46.710342,1.1392766,0,0,19,0,0,21,0,1,0,0,0,1.7363107,-2.6436162,-0.62175775,0.65236437,2.5919516,-2.6874874,-0.55119032,0.69317085,2.7085445,-2.377121,-0.49073729,0.77872211,2.8659408,23.617348,4,0.18181819,12,43,1,22,7,4,0.18181819,30,0,13.786246,11.972174,11.472174,13.07914,9.8981781,7.4045362,6.5509825,8.6910715,0,0,0.6403113,9,0,-0.85466909,-0.39148951,0.095584117,2.714283,-1.1525089,-0.25775149,0.17887267,2.858412,-0.52337503,-0.20286371,0.1906067,3.008791,14.917356,7.3198571,3.4425001,11.08651,5.3479114,2.4837554,2.9644835,1,1,1,0,4.9359999,-4.1480799,8.5159101,0,1,17,1,3,4,0,2.743,-2.744,1.1041079,-1.1041079,0.11016416,0.28889462,42.653858,42.653858,8.6190128,0,0,0,0,62.667797,122.54904,0,0,0,0,0.13689101,0.99950987,0.66368312,0.000490156,0.000490156,0.33631688,0,279.14359,185.35373,0.13689101,0.13689101,93.926735,0,0.44444445,0.80000001,2.743,-2.744,0.13124317,0.32798833,0.83820236,0.45510885,0.000490156,0.16179763,0.54489118,0.16130748,234.09355,127.10301,0.13689101,45.186916,152.17746,45.050026,5,0,3,0.13124317,0.32798833,0,4.3018999,18.01075,0,0,18.439579,12.7423,32.897186,4.4107962,141.14548,73.023178,0,8.6815701,0,0,18.01075,17.153095,0,178.88228,53.725948,32.897186,12.03,0.49991596,5.4594316,2.9541149,8.3778744,279.28046,411.3374,0,0,0,0,254.9436,0,5.6825762,263.384,759,34,102,0.18304007,0.16802223,0.0,0,0,0 399,N(CCCN(CC)CC)(C1Cc2c(C1)cccc2)c1ccccc1,Aprindine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.92379,0,0,2,3,1,0,12,0,54,0,1,24,22,63.449711,1.1749947,0,0,22,0,0,30,0,2,0,0,0,1.5703729,-2.72087,-0.53086674,0.5950436,2.6698489,-2.7788754,-0.4306398,0.69628644,2.6535845,-2.4365087,-0.40081844,0.73417729,2.956913,36.75621,8,0.30769232,12,56,0,26,9,8,0.30769232,44,0,16.777811,15.117678,14.22325,15.62311,11.813193,9.4225674,7.6758509,9.5135336,0,0,0.63228893,11,0,-0.86135375,-0.34577283,0.060293183,2.8414171,-0.98645365,-0.2703588,0.14179434,2.8989396,-0.52370584,-0.18169123,0.16149837,3.1109376,18.781065,9.6297579,5.0192595,15.258987,7.7486978,4.0108185,4.9265537,2,0,1,0,4.7249999,-4.0796099,10.246835,0,1,16,1,3,8,0,3.286,-3.286,1.3293483,-1.3293483,0.047633622,0.22777416,125.80327,38.388474,0,0,0,0,0,81.415474,123.27969,0,0,0,0,0,1,0.55489951,0,0,0.44510049,0,368.8869,204.69516,0,0,164.19174,0,0.45454547,0.83333331,3.286,-3.286,0.11229458,0.2550213,0.84842169,0.31096581,0,0.15157832,0.68903416,0.15157832,312.97165,114.71121,0,55.91526,254.17569,55.91526,6,0,3,0.11229458,0.2550213,1,4.39224,3.1243138,3.1243138,3.9819686,73.758316,6.37115,37.736813,0,158.78867,18.868406,69.408775,10.3831,0,3.1243138,3.1243138,10.353119,2.7567475,215.39388,73.758316,66.652031,6.48,0.43739632,5.7004399,3.3231411,8.8927231,368.8869,510.04532,0,0,0,0,347.53305,0,0,322.496,1395,34,120,0.10384255,0.1866114,0.1,1,0,0 400,N(CCCN1c2c(CCc3c1cccc3)cccc2)(C)C,Imipramine,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,51.643032,0,0,1,2,1,0,12,0,45,0,1,21,19,54.383667,1.2085259,0,0,19,0,0,24,0,2,0,0,0,1.7113639,-2.6549234,-0.5209651,0.58689421,2.5751114,-2.7068775,-0.42273843,0.68544054,2.6181657,-2.3726218,-0.39313805,0.72225022,2.8660841,30.196968,4,0.17391305,12,47,0,23,6,4,0.17391305,35,0,14.656489,13.048763,12.154336,13.501789,10.25402,7.8359036,5.8618073,7.6161566,0,0,0.64203781,9,0,-0.86401153,-0.33645689,0.045459747,2.7543588,-0.95430422,-0.25371483,0.13842522,2.8672001,-0.51980084,-0.18155444,0.15946189,3.0449533,15.879017,7.5130072,3.8548484,12.159148,5.6702189,2.8770401,3.2830968,2,0,1,0,4.1040001,-3.45471,8.8513355,0,1,17,1,3,4,0,2.8670001,-2.8670001,1.1507252,-1.1507252,0.055043526,0.2679185,94.837601,34.123089,0,0,0,0,0,114.70053,73.529427,0,0,0,0,0,1,0.59342843,0,0,0.40657154,0,317.19064,188.22995,0,0,128.96069,0,0.44444445,0.80000001,2.8670001,-2.8670001,0.12870596,0.2825253,0.77028948,0.32301176,0,0.22971052,0.67698824,0.22971052,244.32861,102.45631,0,72.86203,214.73433,72.86203,5,0,3,0.12870596,0.2825253,1,3.8749399,3.1243138,3.1243138,0,36.879158,6.37115,103.53119,0,141.14548,18.868406,5.513495,9.0468998,0,3.1243138,3.1243138,6.37115,5.513495,197.75069,36.879158,65.794373,6.48,0.48250595,5.523562,3.0281317,8.515563,317.19064,436.75778,0,0,0,0,300.10754,0,0,280.41501,882,35,108,0.32027054,0.14868087,0.0,0,0,1 401,N(CCCN1c2c(CCc3c1cccc3)cccc2)C,Desipramine,0,Zhu LD,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,0,Ekins,,,,0,1,Chen,3/5,Zhu LiuR LiuZ_SIDER Ekins Chen,Positive,1,48.549446,0,0,1,2,1,0,12,0,42,1,2,20,18,51.311188,1.2216949,0,0,18,0,0,22,0,2,0,0,0,1.7351484,-2.6170466,-0.57219058,0.6219371,2.5587277,-2.7155116,-0.48371783,0.6956358,2.613384,-2.3357728,-0.4314788,0.75491518,2.8548961,26.690554,4,0.18181819,12,44,0,22,6,4,0.18181819,32,0,13.786246,12.10155,11.154336,12.501789,9.8981781,7.4788022,5.8618073,7.6161566,0,0,0.64859915,9,0,-0.85438794,-0.36268285,0.061806444,2.7225273,-1.1526396,-0.26393339,0.14782788,2.8399777,-0.51675332,-0.19396463,0.17363781,3.0167706,14.917356,7.3198571,3.4425001,11.25843,5.4358997,2.5263538,3.0599852,2,1,1,0,3.836,-3.32376,8.4153519,0,1,17,1,3,4,0,2.957,-2.957,1.1539682,-1.1539682,0.1054047,0.27637646,82.041443,34.123089,8.6190128,0,0,0,0,91.461838,73.529427,0,0,0,0,0.13689101,0.99952781,0.56958085,0.00047218171,0.00047218171,0.43041915,0,289.77481,165.12816,0.13689101,0.13689101,124.78355,0,0.44444445,0.80000001,2.957,-2.957,0.12478863,0.30436254,0.79863095,0.3538774,0.00047218171,0.20136905,0.64612257,0.20089686,231.53246,102.5932,0.13689101,58.379242,187.3185,58.242352,5,0,3,0.12478863,0.30436254,1,3.5327401,21.135065,0,0,36.879158,6.37115,70.633995,0,141.14548,18.868406,5.513495,8.5841703,0,0,21.135065,6.37115,5.513495,197.75069,36.879158,32.897186,15.27,0.49991596,5.4594316,2.9541149,8.3778744,289.91171,410.71283,0,0,0,0,266.2081,0,5.6825762,266.388,759,34,102,0.13709204,0.0636428,0.0,0,0,1 402,N(CCN1CCCCCCC1)C(N)=N,Guanethidine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,-1,0,Chen,2/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,36.669445,1,0,0,1,2,0,0,0,36,3,5,14,9,46.790524,1.2997367,0,0,10,0,0,22,0,4,0,0,0,2.0771012,-2.7819471,-0.31658235,0.37828577,2.6937962,-2.8296204,-0.25404549,0.40916702,2.7863736,-2.5123899,-0.14721057,0.4587822,2.9589424,26.030554,3,0.21428572,0,36,1,14,4,4,0.2857143,35,0,10.225768,8.888525,6.8639612,6.9413114,6.7876935,5.5909119,3.5,3.5,0,0,0.65887398,9,0,-0.85641974,-0.34239569,0.045308925,2.6363361,-1.3710266,-0.28706002,0.10925562,2.6736174,-0.53345722,-0.14512323,0.10749999,2.8671701,12.071428,7.3125,6.1875,10.413275,6.2306762,5.222476,4.6344099,4,4,1,0,1.3430001,-1.28011,5.7533817,0,1,9,1,1,8,0,3.329,-3.329,1.5340544,-1.5340544,0.12369917,0.24127731,103.1616,0,0,50.157627,0,0,0,43.787277,26.103939,0,0,0,12.196804,6.7880106,0.92161357,0.36696026,0.078386404,0.078386404,0.63303977,0,223.21043,88.87603,18.984816,18.984816,153.31923,0,0.44444445,0.80000001,3.329,-3.329,0.16521478,0.25533193,0.4966386,0.078386404,0.078386404,0.5033614,0.92161357,0.42497498,120.28352,18.984816,18.984816,121.91174,223.21043,102.92693,5,0,1,0.16521478,0.25533193,1,0.73557001,50.90794,5.0234065,0,73.758316,0,0,0,31.671967,94.342026,0,5.94418,0,3.1243138,49.682716,0,32.897186,94.342026,75.657402,0,65.139999,0.59167278,4.8073549,2.9942951,7.2697387,242.19525,300.98926,0,0,0,23.425066,160.24049,15.681574,41.167557,198.314,352,16,60,0.2317839,0.029083807,0.0,0,0,0 403,N(CCNCCN)CCNCCN,Colestipol,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,34.916241,0,0,2,3,5,0,0,0,36,5,10,13,8,46.465736,1.2907149,0,0,8,0,0,23,0,5,0,0,0,2.7581499,-2.6677566,-0.59478432,0.63767374,2.5595913,-2.8921747,-0.61536497,0.65446866,2.3835058,-2.3807867,-0.48083907,0.74225497,2.8359411,25.803761,10,0.83333331,0,35,0,12,14,10,0.83333331,35,0,9.7781744,8.3115549,5.6568542,5.6568542,6.4142137,4.9378171,2,2,0,0,0.6583823,12,0,-0.84928125,-0.3818422,0.1178912,2.3804109,-1.3635989,-0.44249052,0.18368432,2.2598374,-0.51360643,-0.2269683,0.18186691,2.6139843,13,12,12,13,12,12,12,5,7,1,1,-2.7149999,1.72592,5.3831997,0,1,0,1,0,10,1,4.6799998,-4.6799998,1.5982873,-1.5982873,0.076347731,0.20570661,173.78477,0,60.333092,0,0,0,0,0,0,0,0,0,0,13.712912,0.94466823,0.055331755,0.055331755,0.055331755,0.94466823,0,234.11786,13.712912,13.712912,13.712912,234.11786,0,0.5,1,4.6799998,-4.6799998,0.07692308,0.21153846,0.27537408,0.055331755,0.055331755,0.72462589,0.94466823,0.66929418,68.246178,13.712912,13.712912,179.58459,234.11786,165.87169,6,0,0,0.07692308,0.21153846,1,-2.3274,119.82663,0,0,147.51663,0,0,0,0,0,0,5.6717901,0,0,54.032253,0,65.794373,0,147.51663,0,88.129997,0.5894835,4.5849624,3.3578677,6.9973397,247.83078,287.53354,0,0,0,0,162.39604,0,52.532707,189.30699,364,10,46,0.26894549,0.0023185937,0.0,0,0,0 404,N(CC\C=C/1\c2c(C=Cc3c\1cccc3)cccc2)(C)C,Cyclobenzaprine,1,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,NA ,,Rodgers,,,,1/3,Zhu LiuR LiuZ_SIDER Rodgers(NA),Negative,0,50.302654,0,0,1,1,1,0,12,0,42,0,1,21,20,47.800102,1.1380978,0,0,20,0,0,21,0,1,0,0,0,1.7143384,-2.6075914,-0.56021518,0.61544549,2.4953449,-2.6599593,-0.4564501,0.716739,2.5255668,-2.321867,-0.42026725,0.76128328,2.7760344,24.937347,3,0.13043478,12,44,2,23,6,3,0.13043478,30,0,14.656489,12.71228,12.265066,14.07914,10.25402,7.4729624,6.2623076,8.6910715,0,0,0.63825572,9,0,-0.86320031,-0.35835391,0.061373021,2.6255369,-0.9530611,-0.26306826,0.14149922,2.7642262,-0.51701045,-0.18678591,0.16690931,2.9357684,15.879017,7.5130072,3.8548484,11.485277,5.3384519,2.7018201,2.9196951,1,0,1,0,5.0250001,-4.0233402,8.9097433,0,1,18,1,3,3,0,2.71,-2.711,1.0651321,-1.0651321,0.058565404,0.28921539,55.846184,46.919247,0,0,0,0,0,66.22139,134.80394,0,0,0,0,0,1,0.66172302,0,0,0.33827701,0,303.79077,201.02533,0,0,102.76543,0,0.44444445,0.80000001,2.71,-2.711,0.099630997,0.29878274,0.76324296,0.45100936,0.04033995,0.23675705,0.54899061,0.19641711,231.86615,137.01248,12.254904,71.924606,166.77827,59.669704,5,0,3,0.099630997,0.29878274,0,4.3710899,0,3.1243138,0,21.625153,12.7423,65.794373,0,158.78867,54.154774,0,9.1000004,0,3.1243138,3.185575,12.7423,0,177.65706,53.725948,65.794373,3.24,0.48250595,5.523562,3.0281317,8.515563,303.79077,431.48065,0,0,0,0,288.84305,0,0,275.39499,882,35,108,0.42676532,0.19354647,0.0,0,0,0 405,N(CC\C=C/1\c2c(CCc3c\1cccc3)cccc2)(C)C,Amitriptyline,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,severe hepatotoxic,0,LiuZ_OBrien,0,Ekins,NA ,,Rodgers,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers(NA),Positive,1,51.636238,0,0,1,1,1,0,12,0,44,0,1,21,20,49.734505,1.1303296,0,0,20,0,0,23,0,1,0,0,0,1.7133598,-2.6076448,-0.5259766,0.59013057,2.5057371,-2.6599655,-0.42568991,0.6883353,2.5700188,-2.3218892,-0.3973164,0.72555208,2.7937274,27.12376,3,0.13043478,12,46,1,23,6,3,0.13043478,33,0,14.656489,12.971793,12.52458,14.07914,10.25402,7.7693858,6.5587306,8.6910715,0,0,0.63425285,9,0,-0.86321443,-0.34103692,0.052403692,2.7083454,-0.95306402,-0.24776511,0.13427843,2.8223922,-0.5170666,-0.18353947,0.15959717,2.9992242,15.879017,7.5130072,3.8548484,11.983418,5.5836325,2.8312824,3.1862381,1,0,1,0,4.5570002,-4.2673602,8.9545374,0,1,18,1,3,3,0,2.642,-2.6429999,1.0663027,-1.0663027,0.058492061,0.2888979,72.90773,38.388474,0,0,0,0,0,83.624016,110.29414,0,0,0,0,0,1,0.6353507,0,0,0.3646493,0,305.21436,193.91815,0,0,111.2962,0,0.44444445,0.80000001,2.642,-2.6429999,0.10219531,0.30646992,0.76434726,0.38307422,0.040151794,0.23565276,0.61692578,0.19550097,233.28975,116.91975,12.254904,71.924606,188.2946,59.669704,5,0,3,0.10219531,0.30646992,1,3.9858301,0,3.1243138,0,21.625153,12.7423,103.53119,0,158.78867,18.868406,0,8.948,0,3.1243138,3.185575,12.7423,0,215.39388,18.439579,65.794373,3.24,0.48250595,5.523562,3.0281317,8.515563,305.21436,437.38235,0,0,0,0,288.84305,0,0,277.41098,882,35,108,0.2605803,0.19195321,0.0,0,0,1 406,N(CC\C=C/1\c2c(CCc3c\1cccc3)cccc2)C,Nortriptyline,,,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,1,1,Chen,6/6,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Positive,1,48.542652,0,0,1,1,1,0,12,0,41,1,2,20,19,46.710342,1.1392766,0,0,19,0,0,21,0,1,0,0,0,1.7374048,-2.5398369,-0.58211827,0.63033336,2.4835269,-2.6640272,-0.48049867,0.69249713,2.5653088,-2.2573869,-0.43662229,0.76621485,2.778734,23.617348,3,0.13636364,12,43,1,22,6,3,0.13636364,30,0,13.786246,12.02458,11.52458,13.07914,9.8981781,7.4122839,6.5587306,8.6910715,0,0,0.6403113,9,0,-0.85352397,-0.3685807,0.062050425,2.6773841,-1.1524667,-0.24879871,0.14264926,2.7948995,-0.51053184,-0.19003506,0.17291731,2.9716074,14.917356,7.3198571,3.4425001,11.08651,5.3479114,2.4837554,2.9644835,1,1,1,0,4.289,-4.1364102,8.5193081,0,1,18,1,3,3,0,2.7320001,-2.733,1.0677999,-1.0677999,0.11391975,0.29844666,46.919247,38.388474,8.6190128,0,0,0,0,73.577652,110.29414,0,0,0,0,0.13689101,0.99950749,0.66205555,0.00049252808,0.00049252808,0.33794445,0,277.79852,184.00868,0.13689101,0.13689101,93.926735,0,0.44444445,0.80000001,2.7320001,-2.733,0.13177159,0.32930845,0.79332674,0.42116493,0.044585161,0.20667328,0.57883507,0.16208811,220.49359,117.05665,12.391795,57.441822,160.87877,45.050026,5,0,3,0.13177159,0.32930845,1,3.64363,18.01075,0,0,21.625153,12.7423,70.633995,0,158.78867,18.868406,0,8.4852695,0,0,21.196325,12.7423,0,215.39388,18.439579,32.897186,12.03,0.49991596,5.4594316,2.9541149,8.3778744,277.93542,411.3374,0,0,0,0,254.9436,0,5.6825762,263.384,759,34,102,0.13106069,0.063614443,0.0,0,0,1 407,N(Cc1c2c(ccc1)cccc2)(C\C=C\C#CC(C)(C)C)C,Terbinafine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,moderate hepatotoxic,1,LiuZ_OBrien,,,I ,0,Rodgers,1,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers Chen,Positive,1,54.729824,0,0,1,2,1,0,10,0,47,0,1,22,21,52.730606,1.1219277,0,0,21,0,0,25,0,1,0,0,0,1.6287897,-2.5827093,-0.50112957,0.56208348,2.5509012,-2.5866084,-0.3896814,0.67188048,2.6573012,-2.3413632,-0.35460404,0.71233416,2.7948077,29.310175,5,0.2173913,11,48,1,23,5,6,0.26086956,35,1,16.001789,14.05758,13.610366,15.424439,10.455308,7.7848463,6.7051773,9.0614614,0,0,0.62033701,13,0,-0.85121781,-0.33782595,0.039845008,2.5436339,-0.92403489,-0.24159634,0.12855914,2.6759422,-0.52495325,-0.16900341,0.15448223,2.8387513,18.340265,8.7408953,6.5743942,13.648394,6.405827,4.7647057,3.9740567,1,0,1,1,5.8920002,-6.4347401,9.4921532,0,1,13,1,2,6,1,2.642,-2.642,1.1570259,-1.1570259,0.06129564,0.25714356,94.630829,38.388474,0,0,0,0,0,98.362244,129.65622,0,0,0,0,0,1,0.63156402,0,0,0.36843598,0,361.03775,228.01846,0,0,133.0193,0,0.46153846,0.85714287,2.642,-2.642,0.15669946,0.30658591,0.82861006,0.39918169,0.033943553,0.17138994,0.60081834,0.13744639,299.15952,144.11966,12.254904,61.878242,216.91811,49.623337,7,0,2,0.15669946,0.30658591,0.5,5.1437082,0,3.1243138,0,52.500725,3.185575,32.897186,0,163.93459,0,118.41763,9.6857996,0,3.1243138,0,37.246723,5.1459289,177.22824,18.439579,132.87523,3.24,0.4530769,5.523562,3.555872,8.5747614,361.03775,469.80591,0,0,0,0,343.24289,0,0,291.43799,1273,28,108,0.55465639,0.58235908,0.7,2,0,1 408,N(Cc1c2c(ccc1)cccc2)(C\C=C\c1ccccc1)C,Naftifine,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,52.062653,0,0,1,2,1,0,16,0,43,0,1,22,21,48.852055,1.1360942,0,0,21,0,0,21,0,1,0,0,0,1.3626095,-2.5746608,-0.643942,0.68998754,2.4599822,-2.5862958,-0.52899659,0.80259347,2.5270939,-2.2760942,-0.48464248,0.85431087,2.757772,24.937347,5,0.20833333,17,45,1,24,5,5,0.20833333,27,0,15.200459,12.944331,12.497117,14.62311,10.8265,7.6955299,6.6158609,9.4326534,0,0,0.63866848,13,0,-0.85144717,-0.38896215,0.079685465,2.5414932,-0.92403245,-0.26386139,0.16445385,2.6861739,-0.51031083,-0.20368153,0.19305076,2.8479564,16.84375,8.7408953,4.9967127,11.884593,6.0557737,3.4160733,3.2713821,1,0,1,1,5.6069999,-5.4079299,9.4116411,0,1,18,1,3,5,1,3.22,-3.22,1.2135401,-1.2135401,0.051395625,0.24518354,56.242352,59.715405,0,0,0,0,0,32.072849,171.56865,0,0,0,0,0,1,0.63717765,0,0,0.36282235,0,319.59927,203.64151,0,0,115.95776,0,0.46153846,0.85714287,3.22,-3.22,0.12857144,0.25155279,0.80638802,0.54373467,0.038344596,0.19361196,0.45626533,0.15526737,257.72101,173.77719,12.254904,61.878242,145.82207,49.623337,7,0,3,0.12857144,0.25155279,1,5.2514,0,3.1243138,0,18.439579,6.37115,32.897186,0,234.50732,17.643185,18.439579,9.5963001,0,3.1243138,0,6.37115,5.1459289,247.80098,36.082764,32.897186,3.24,0.46637034,5.5849624,3.4949148,8.5838966,319.59927,450.00812,0,0,0,0,304.65155,0,0,287.40601,1224,30,110,0.43130162,0.400123,0.6,2,0,0 409,N(Cc1c2c(ccc1)cccc2)(Cc1ccc(cc1)C(C)(C)C)C,Butenafine ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,LiuZ_SIDER Rodgers,Negative,0,59.583412,0,0,2,3,1,0,16,0,51,0,1,24,23,56.869804,1.1150942,0,0,23,0,0,27,0,1,0,0,0,1.4364773,-2.6351945,-0.46358234,0.52361608,2.5781693,-2.5418615,-0.3691113,0.63901371,2.6819351,-2.370491,-0.30382234,0.68004692,2.8485229,31.49659,4,0.15384616,17,53,0,26,4,5,0.1923077,36,0,17.15649,15.21228,14.765066,16.57914,11.431671,8.6795101,7.5998411,10.037825,0,0,0.62895405,13,0,-0.85013479,-0.35487837,0.018227136,2.6918535,-0.88404709,-0.25560763,0.11780109,2.8360775,-0.52218592,-0.17369924,0.14481983,2.9788513,18.781065,8.1314831,5.0192595,14.191137,6.0636888,3.7074454,3.5854435,1,0,1,1,6.4619999,-6.92169,10.285994,0,1,17,1,3,5,1,2.892,-2.892,1.2532945,-1.2532945,0.049765363,0.23696396,94.630829,46.919247,0,0,0,0,0,34.281387,191.04698,0,0,0,0,0,1,0.61417717,0,0,0.38582283,0,366.87845,225.32837,0,0,141.55008,0,0.46153846,0.85714287,2.892,-2.892,0.14315353,0.280083,0.86474174,0.38549435,0,0.13525826,0.61450565,0.13525826,317.2551,141.42957,0,49.623337,225.44887,49.623337,7,0,3,0.14315353,0.280083,1,6.3021002,0,3.1243138,0,0,9.5567245,32.897186,0,199.22096,0,136.85721,10.4671,0,3.1243138,0,9.5567245,5.1459289,230.95418,0,132.87523,3.24,0.43739632,5.7004399,3.5339174,8.8411694,366.87845,504.76819,0,0,0,0,347.65997,0,0,317.47598,1498,36,126,0.54481006,0.51040059,0.5,2,0,0 410,N(Cc1ccccc1)(CC#C)C,Pargyline,0,Zhu LD,,,,,,,,,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,0/4,Zhu LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,29.128309,1,0,0,1,1,0,6,0,25,0,1,12,11,29.936941,1.1974776,0,0,11,0,0,13,0,1,0,0,0,2.1268761,-2.548583,-0.51871139,0.58193129,2.4443936,-2.5750699,-0.41868585,0.67981464,2.4928544,-2.2590699,-0.39110127,0.7161054,2.7292049,16.19169,3,0.25,6,25,0,12,4,4,0.33333334,18,1,8.8115549,7.3255286,6.878315,8.2342043,5.8256984,3.9861345,2.9064655,4.4318519,0,0,0.61930186,8,0,-0.84181988,-0.35403726,0.058854807,2.2439952,-0.92587906,-0.26386139,0.13839726,2.3434377,-0.50935066,-0.18011634,0.1577583,2.5236108,10.083333,5.6122451,4,7.1603456,3.8465538,2.6655455,2.2952211,1,0,1,0,2.2609999,-2.1749799,5.217196,0,1,7,1,1,4,0,2.0810001,-2.0810001,0.84253865,-0.84253865,0.14579307,0.34465486,34.519257,43.050026,4.2653861,0,0,0,0,25.447229,77.083015,25.854858,0,0,0,0,1,0.61071849,0,0,0.38928151,0,210.21977,128.3851,0,0,81.834671,0,0.5,1,2.0810001,-2.0810001,0.22585295,0.38923594,0.7639454,0.50017375,0,0.23605457,0.49982625,0.23605457,160.59644,105.14642,0,49.623337,105.07336,49.623337,4,0,1,0.22585295,0.38923594,1,2.018008,0,3.1243138,0,35.47015,34.673759,32.897186,0,88.215919,0,18.439579,5.1813998,0,3.1243138,0,20.216148,0,106.6555,49.927761,32.897186,3.24,0.65002245,4.5849624,2.7591515,6.8243332,210.21977,257.11533,0,0,0,0,200.96643,0,0,159.23199,221,12,52,0.52673119,0.093208,0.0,0,0,0 411,N(N)C(C)c1ccccc1,Mebanazine,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,24.281515,1,1,0,0,2,0,6,0,22,2,4,10,8,29.087946,1.3221793,0,0,8,0,0,12,0,2,0,0,0,2.2750158,-2.5238249,-0.59384596,0.66402286,2.4458616,-2.7011881,-0.53807992,0.69732475,2.5504112,-2.2412274,-0.47574803,0.77720338,2.722935,11.798484,2,0.2,6,22,0,10,5,2,0.2,16,0,7.3973413,6.0414519,4.9641018,5.6902347,4.842535,3.3540592,2.7767091,3.7271802,1,1,0.65519267,6,0,-0.86975211,-0.3896538,0.079395324,2.2033095,-1.4420717,-0.26386139,0.16445385,2.3176877,-0.51094782,-0.21605732,0.17697439,2.481662,8.1000004,4,2.2857144,6.2298064,2.9756629,1.6542789,1.8537804,2,3,1,0,1.2690001,-1.35694,4.2433329,1,1,6,1,1,2,0,2.244,-2.244,0.89453042,-0.89453042,0.15759918,0.301763,15.942119,25.592316,25.857038,0,0,0,0,20.956217,61.274521,0,0,0,14.264937,0,0.9129588,0.5887934,0.087041222,0.087041222,0.41120657,0,149.62221,96.495674,14.264937,14.264937,67.391472,0,0.5,1,2.244,-2.244,0.18449198,0.32085562,0.73598945,0.4743996,0.087041222,0.26401055,0.52560043,0.17696933,120.61921,77.747993,14.264937,43.267937,86.139153,29.003,3,1,1,0.18449198,0.32085562,1,1.3063999,50.662895,0,0,0,3.185575,0,0,88.215919,3.9819686,33.326015,4.2291098,0,0,17.888229,7.1675434,32.774666,88.215919,0,33.326015,38.049999,0.72192812,4.321928,2.3375406,6.3134742,163.88715,207.87473,0,0,0,0,117.35902,0,30.901993,136.198,121,11,44,0.15609136,0.0044560782,0.0,0,0,1 412,N([C@@H](CC1CCCCC1)C)C,Propylhexedrine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,32.702652,1,0,0,1,1,0,0,0,32,1,2,11,10,34.542053,1.0794392,0,0,10,0,0,21,0,1,0,0,0,2.1324849,-2.8314831,-0.31496018,0.37425965,2.7626994,-2.7751908,-0.24774463,0.43339261,2.8970459,-2.5737767,-0.21917513,0.46322539,3.0207207,23.617348,3,0.27272728,0,32,0,11,6,3,0.27272728,32,0,8.1044483,7.8973413,7.3973413,7.3973413,5.3256984,4.9990187,4.2103434,4.2103434,1,0,0.59592319,7,0,-0.85363853,-0.27011305,-0.006131066,2.639782,-1.1526954,-0.17981243,0.074868843,2.7398045,-0.53086883,-0.14772604,0.073482066,2.8618217,9.090909,4.7928996,3.2653062,9.090909,4.7928996,3.2653062,3.9610739,1,1,1,0,2.948,-2.6877301,4.9369445,0,1,6,1,1,5,0,0.89999998,-0.89999998,0.715321,-0.715321,0.17038877,0.44245535,88.453682,0,8.6190128,0,0,0,0,50.687679,43.506565,0,0,0,0,0.13689101,0.9992848,0.49283829,0.00071519468,0.00071519468,0.50716174,0,191.26694,94.331139,0.13689101,0.13689101,97.072693,0,0.42857143,0.75,0.89999998,-0.89999998,0.40000001,1,0.81640619,0.00071519468,0.00071519468,0.18359378,0.9992848,0.18287858,156.26328,0.13689101,0.13689101,35.140553,191.26694,35.003662,4,0,1,0.40000001,1,0,2.5646999,18.01075,0,3.9819686,0,4.4107962,32.897186,0,0,113.21043,33.326015,4.9713702,0,0,22.421547,3.9819686,0,113.21043,0,66.223206,12.03,0.68403846,4.4594316,2.5838199,6.5752826,191.40382,260.57889,0,0,0,0,167.06697,0,5.6825762,155.285,168,11,48,0.47605994,0.0085560204,0.0,0,0,0 413,N([C@@H](CC\C=C(\C)/C)C)C,Isometheptene,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,29.609068,1,0,0,1,1,0,0,0,29,1,2,10,9,31.6415,1.0910863,0,0,9,0,0,19,0,1,0,0,0,3.0494213,-2.6623826,-0.001965635,0.03881589,2.58251,-2.7296238,0.123,0.13287735,2.6482093,-2.3920097,0.1057,0.18144441,2.848542,21.430933,4,0.44444445,0,28,1,9,7,4,0.44444445,27,0,7.9831276,7.5689139,7.0689139,7.276021,4.6639023,3.9711971,3.1825221,3.5485475,1,0,0.57858455,7,0,-0.85334283,-0.19938603,-0.12118411,2.3529437,-1.1526741,-0.069822937,-0.037,2.4407787,-0.52352387,-0.054299999,-0.023984753,2.5917366,10,5.7600002,7,9.1853733,5.2359242,6.3090191,4.809392,1,1,1,0,1.705,-1.55231,4.6227198,0,1,1,1,0,4,0,1.464,-1.464,0.70218253,-0.70218253,0.17357691,0.45073316,75.657524,4.2653861,8.6190128,0,0,0,0,96.884346,14.463444,0,0,0,0,0.13689101,0.99931562,0.55734926,0.000684364,0.000684364,0.44265074,0,199.88971,111.48468,0.13689101,0.13689101,88.541924,0,0.42857143,0.75,1.464,-1.464,0.24590164,0.61475408,0.75201303,0.07299196,0.07299196,0.247987,0.92700803,0.17499503,150.42261,14.600334,14.600334,49.603996,185.42627,35.003662,4,0,0,0.24590164,0.61475408,0,2.3406999,18.01075,0,3.9819686,0,0,36.082764,0,17.643185,37.736813,99.978043,4.7186699,0,0,18.01075,7.1675434,0,55.379993,0,132.87523,12.03,0.68007702,4.1699252,2.6812384,6.265584,200.02661,244.14409,0,0,0,0,178.45839,0,5.6825762,141.258,146,8,38,0.29519668,0.003598996,0.0,0,0,0 414,N([C@H](Cc1ccccc1)C)C,Metamfetamine,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/3,Zhu Fourches LiuZ_SIDER,Positive,1,28.701895,1,1,0,0,1,0,6,0,26,1,2,11,10,30.388792,1.1687998,0,0,10,0,0,15,0,1,0,0,0,2.1560433,-2.6206222,-0.51866651,0.58019716,2.5395689,-2.7358966,-0.47858667,0.65223849,2.5224209,-2.3450897,-0.40107235,0.70150727,2.8103218,17.058105,3,0.27272728,6,26,0,11,5,3,0.27272728,20,0,8.1044483,7.1712084,6.6712084,7.3973413,5.3256984,4.0385108,3.2498355,4.2103434,1,0,0.61446321,7,0,-0.85210562,-0.3561821,0.069683723,2.3193898,-1.1529195,-0.24973805,0.13812448,2.3842094,-0.51868284,-0.2040472,0.15348534,2.5839477,9.090909,4.7928996,3.2653062,7.1800485,3.686276,2.4521625,2.4061491,1,1,1,0,2.237,-1.51406,4.8865047,0,1,6,1,1,3,0,1.794,-1.794,0.7413007,-0.7413007,0.16443157,0.42654425,41.534435,21.326929,8.6190128,0,0,0,0,52.896221,61.274521,0,0,0,0,0.13689101,0.99926317,0.6152584,0.00073681289,0.00073681289,0.3847416,0,185.65112,114.30763,0.13689101,0.13689101,71.480377,0,0.42857143,0.75,1.794,-1.794,0.2006689,0.50167227,0.8108567,0.34243304,0.00073681289,0.18914329,0.65756696,0.18840647,150.64746,63.619949,0.13689101,35.140553,122.16806,35.003662,4,0,1,0.2006689,0.50167227,0,1.83697,18.01075,0,3.9819686,0,3.185575,51.765594,0,88.215919,0,33.326015,4.8667698,0,0,18.01075,7.1675434,0,107.08433,0,66.223206,12.03,0.68403846,4.4594316,2.5838199,6.5752826,185.78801,242.87378,0,0,0,0,167.06697,0,5.6825762,149.237,168,11,48,0.1888334,0.021514054,0.0,0,0,1 415,N1(CC2=C(CC1)c1c(Cc3c2cccc3)cccc1)C,Setiptiline,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.209068,0,0,1,1,1,0,12,0,39,0,1,20,19,44.709442,1.1463959,0,0,19,0,0,19,0,1,0,0,0,1.6475523,-2.6630714,-0.53697389,0.59106809,2.5859253,-2.695745,-0.43230265,0.69245237,2.6473062,-2.3638899,-0.40054232,0.73935252,2.8948221,22.750933,0,0,12,42,1,23,2,0,0,29,0,13.526733,11.894443,11.447229,12.949383,9.8264999,7.3985834,6.3189139,8.4326534,0,0,0.65496391,8,0,-0.85370004,-0.35586414,0.059102278,2.7709737,-0.95183378,-0.25460696,0.14052969,2.8890831,-0.5113681,-0.18265945,0.16108625,3.0756664,13.648394,5.6528926,2.4934359,10.143423,4.1300216,1.799008,2.0946276,1,0,1,0,4.165,-4.0508699,8.2828188,0,1,22,1,4,0,0,2.6289999,-2.632,0.95929545,-0.95929545,0.065007418,0.31359455,73.303894,34.123089,0,0,0,0,0,53.892555,98.03923,0,0,0,0,0,1,0.58579773,0,0,0.41420224,0,259.35876,151.93178,0,0,107.42699,0,0.375,0.60000002,2.6289999,-2.632,0.15519209,0.30775076,0.77511978,0.41206777,0,0.2248802,0.58793223,0.2248802,201.03412,106.87339,0,58.324654,152.48538,58.324654,5,0,4,0.15519209,0.30775076,0,3.83707,0,3.1243138,0,36.879158,12.7423,51.765594,0,147.51663,18.868406,0,8.4617996,0,3.1243138,0,12.7423,6.37115,178.88228,36.879158,32.897186,3.24,0.51481563,5.523562,2.7283206,8.4014568,259.35876,399.0571,0,0,0,0,245.83466,0,0,261.36798,687,38,112,0.18320476,0.12813874,0.1,0,0,0 416,N1(CC2=C(CC1)c1c(cccc1)[C@@H]2c1ccccc1)C,Phenindamine,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.209068,0,0,1,1,1,0,12,0,39,0,1,20,19,44.709442,1.1463959,0,0,19,0,0,19,0,1,0,0,0,1.6021496,-2.6667099,-0.56242299,0.61142766,2.6282687,-2.7031109,-0.45180312,0.72073132,2.7051668,-2.3730774,-0.41037831,0.76851964,2.9332335,22.750933,1,0.043478262,12,42,1,23,2,1,0.043478262,29,0,13.526733,11.842036,11.394823,12.949383,9.8433371,7.3908353,6.3111663,8.4494896,1,0,0.65496391,8,0,-0.8541218,-0.36268654,0.060039744,2.7629955,-0.95211804,-0.26884615,0.14598413,2.8787165,-0.51154166,-0.18977024,0.17050478,3.0589592,13.648394,5.6528926,2.390625,10.143423,4.1300216,1.7248302,2.0946276,1,0,1,0,3.852,-3.6384201,8.2835159,0,1,21,1,4,1,0,2.8889999,-2.891,1.0212299,-1.0212299,0.061064526,0.29485837,69.038513,38.388474,0,0,0,0,0,42.9827,110.29414,0,0,0,0,0,1,0.58793473,0,0,0.41206524,0,260.70383,153.27684,0,0,107.42699,0,0.5,1,2.8889999,-2.891,0.14710973,0.28017986,0.80118483,0.45694879,0.0084714508,0.19881518,0.54305124,0.19034374,208.87195,119.1283,2.2085397,51.831879,141.57553,49.623337,4,0,4,0.14710973,0.28017986,0.30000001,3.9212,0,3.1243138,0,36.879158,9.5567245,36.082764,4.4107962,161.97423,18.868406,0,8.3760996,0,3.1243138,0,17.153095,3.185575,177.65706,36.879158,32.897186,3.24,0.51481563,5.523562,2.8198359,8.3887949,260.70383,399.0571,0,0,0,0,245.83466,0,0,261.36798,715,34,112,0.022715149,0.17426464,0.0,0,0,0 417,N1(CCC(CC1)(c1ccccc1)c1ccccc1)C(C)(C)C,Budipine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,56.063412,0,0,1,2,1,0,12,0,49,0,1,22,21,54.500153,1.1122481,0,0,21,0,0,27,0,1,0,0,0,1.7565535,-2.8358691,-0.52477902,0.58665961,2.7608826,-2.8541615,-0.48214957,0.68583417,2.7778924,-2.5595241,-0.39466655,0.72456014,3.033515,31.49659,2,0.083333336,12,51,0,24,4,3,0.125,39,0,15.631546,14.049144,13.60193,15.054195,10.522622,8.3845367,7.5284739,9.41745,0,0,0.62742287,9,0,-0.85573822,-0.38981935,0.058808792,2.9468424,-0.95252162,-0.26386139,0.13851997,3.0226116,-0.52633554,-0.21123798,0.15839325,3.2061779,16.84375,6.8571429,3.5916824,13.410684,5.3961248,2.8025453,3.2893512,1,0,1,0,5.9229999,-4.3688302,9.3906794,0,1,18,1,3,5,1,2.5969999,-2.598,1.1653821,-1.1653821,0.053249821,0.25518501,98.89621,42.653858,0,0,0,0,0,78.062737,122.54904,0,0,0,0,0,1,0.58630669,0,0,0.41369331,0,342.16183,200.61177,0,0,141.55008,0,0.44444445,0.80000001,2.5969999,-2.598,0.11051213,0.31177828,0.9228884,0.37107036,0,0.077111609,0.62892967,0.077111609,315.77719,126.96612,0,26.384649,215.19572,26.384649,5,0,3,0.11051213,0.31177828,1,4.8670001,0,3.1243138,0,36.879158,6.37115,0,0,176.43184,37.736813,99.978043,9.4224005,0,3.1243138,0,6.37115,0,214.16866,36.879158,99.978043,3.24,0.46637034,5.5849624,3.0472,8.6532946,342.16183,467.71323,0,0,0,0,322.94339,0,0,293.45398,984,37,118,0.094335668,0.024129296,0.1,2,0,0 418,N1(CCC(CC1)=C1c2c(C=Cc3c1cccc3)cccc2)C,Cyproheptadine,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,6/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,52.062653,0,0,1,1,1,0,12,0,43,0,1,22,21,48.852055,1.1360942,0,0,21,0,0,21,0,1,0,0,0,1.5936897,-2.719295,-0.53039742,0.59294623,2.6289387,-2.7418923,-0.42984164,0.69125295,2.6661305,-2.4355936,-0.40237349,0.7282846,2.9093044,24.937347,0,0,12,46,2,25,2,0,0,32,0,14.940947,13.049144,12.60193,14.363597,10.8265,8.1021605,7.022491,9.4326534,0,0,0.65021956,9,0,-0.85852575,-0.34196097,0.060647137,2.7646155,-0.95211732,-0.27294347,0.1404313,2.88764,-0.51357502,-0.18543972,0.16025594,3.0634098,15.5232,6.8571429,3.1653478,11.409105,4.9597645,2.2629981,2.5721126,1,0,1,0,4.809,-4.0636902,9.1652937,0,1,24,1,4,2,1,2.698,-2.6989999,1.0440087,-1.0440087,0.059750367,0.29188582,73.303894,42.653858,0,0,0,0,0,51.684013,124.75758,0,0,0,0,0,1,0.60342675,0,0,0.39657325,0,292.39935,176.44159,0,0,115.95776,0,0.44444445,0.80000001,2.698,-2.6989999,0.10007413,0.30011114,0.82273602,0.43422163,0.0075531621,0.177264,0.56577837,0.16971084,240.56747,126.96612,2.2085397,51.831879,165.43323,49.623337,5,0,4,0.10007413,0.30011114,1,4.5151901,0,3.1243138,0,40.064732,12.7423,36.082764,0,141.14548,73.023178,0,9.3502998,0,3.1243138,3.185575,15.927875,0,178.88228,72.165527,32.897186,3.24,0.47938794,5.643856,2.9295075,8.6701803,292.39935,442.01373,0,0,0,0,277.45166,0,0,287.40601,928,40,120,0.14853683,0.20185475,0.2,1,0,1 419,N1(CCCC1)CC#CCN1CCCC1,Biofermin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,36.655861,1,0,0,1,2,0,0,0,34,0,2,14,12,41.515625,1.2210478,0,0,12,0,0,20,0,2,0,0,0,1.4617155,-2.5264163,-0.090768754,0.05626687,2.680172,-2.6217272,-0.05886035,0.123,2.6957915,-2.2363575,0.1057,0.13730937,2.9473643,25.824141,4,0.26666668,0,35,0,15,2,4,0.26666668,34,1,9.6399822,8.9654951,8.0710678,8.485281,6.9494896,5.8544736,3.9571068,4.5,0,0,0.63413656,9,0,-0.85419315,-0.2970683,-0.10373313,2.4764915,-0.96341842,-0.27714327,-0.037,2.4813392,-0.52623183,-0.084359214,-0.054299999,2.7183385,10.515555,5.7777777,3.5918367,9.5072832,5.1803641,3.1999338,3.5179422,2,0,1,0,1.854,-1.41932,5.8836503,0,1,11,1,2,6,0,2.02,-2.02,0.91069025,-0.91069025,0.066892639,0.32012317,68.246178,43.446194,0,0,0,0,0,87.574554,31.616989,0,0,0,0,0,1,0.51624012,0,0,0.48375988,0,230.88391,119.19154,0,0,111.69237,0,0.44444445,0.80000001,2.02,-2.02,0.23267327,0.4009901,0.65716994,0.1369389,0,0.34283006,0.86306107,0.34283006,151.72997,31.616989,0,79.153946,199.26692,79.153946,5,0,2,0.23267327,0.4009901,1,1.181408,0,6.2486277,0,144.69862,0,0,0,0,75.473625,0,5.9123998,0,6.2486277,0,34.061146,0,75.473625,110.63747,0,6.48,0.61744827,4.9068904,3.0631313,7.2368712,230.88391,303.25644,0,0,0,0,216.64801,0,0,192.306,373,11,66,0.33259854,0.016824186,0.0,0,0,0 420,N1(CCCCC1)C1(CCCCC1)c1ccccc1,Phencyclidine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.689823,0,0,1,2,1,0,6,0,43,0,1,18,17,47.746113,1.1103747,0,0,17,0,0,25,0,1,0,0,0,1.7710023,-2.8667703,-0.60548657,0.63526136,2.7938001,-2.7974038,-0.50653309,0.74181587,2.9261079,-2.5965903,-0.44799075,0.79268539,3.0612624,29.310175,2,0.1,6,45,0,20,2,2,0.1,39,0,12.261302,11.405033,10.957819,11.683952,8.91745,7.7238526,6.8677902,7.8122783,0,0,0.62778687,8,0,-0.84808582,-0.38959408,0.060826227,2.9320207,-0.9224726,-0.26386139,0.14267579,3.0477149,-0.53118408,-0.21605732,0.17380413,3.1776421,13.005,5.9698215,2.6592798,11.325955,5.1540976,2.2811913,3.2430599,1,0,1,0,4.974,-3.4816201,7.7037444,0,1,18,1,3,6,1,1.704,-1.704,0.9653933,-0.9653933,0.064313583,0.30320877,85.307716,21.326929,0,0,0,0,0,63.398441,96.079773,0,0,0,0,0,1,0.59928787,0,0,0.40071213,0,266.11285,159.47821,0,0,106.63465,0,0.5,1,1.704,-1.704,0.24295774,0.47535211,0.90085167,0.23855689,0,0.099148341,0.76144308,0.099148341,239.72821,63.483059,0,26.384649,202.62981,26.384649,4,0,3,0.24295774,0.47535211,1,4.6434002,0,3.1243138,0,36.879158,3.185575,0,0,88.215919,150.94725,0,7.6746001,0,3.1243138,0,3.185575,0,239.16316,36.879158,0,3.24,0.53921634,5.321928,2.7343216,8.082798,266.11285,387.70163,0,0,0,0,248.31798,0,0,243.394,549,29,94,0.095463559,0.045821622,0.0,0,0,0 421,N1(CCN(CC1)C)C(c1ccccc1)c1ccccc1,Cyclizine,0,Zhu LD,,,0,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/4,Zhu LiuR LiuZ_Pfizer Ekins,Positive,1,48.549446,0,0,1,2,2,0,12,0,42,0,2,20,18,51.311188,1.2216949,0,0,18,0,0,22,0,2,0,0,0,1.6823888,-2.7752891,-0.5659796,0.62380207,2.6697946,-2.8732071,-0.46141538,0.72586107,2.6256082,-2.4874532,-0.4297317,0.76781034,2.9501846,28.010553,3,0.13636364,12,44,0,22,2,3,0.13636364,32,0,13.786246,12.073708,11.17928,12.631546,9.8433371,7.369041,5.3987174,7.2996597,0,0,0.64605755,9,0,-0.85772449,-0.36460835,0.065703854,2.7326994,-0.96068186,-0.26472306,0.1471646,2.7935758,-0.51472348,-0.19412023,0.16994575,3.003567,14.917356,7.3198571,3.8144045,11.588001,5.6047225,2.8899062,3.2473764,2,0,1,0,3.3889999,-3.07096,8.4065046,0,1,18,1,3,5,0,3.4070001,-3.408,1.2527297,-1.2527297,0.049562834,0.24180533,99.688545,50.065208,0,0,0,0,0,27.655767,122.54904,0,0,0,0,0,1,0.50075185,0,0,0.49924815,0,299.95856,150.2048,0,0,149.75375,0,0.44444445,0.80000001,3.4070001,-3.408,0.16348694,0.23767605,0.73611706,0.42327887,0,0.26388294,0.57672113,0.26388294,220.80461,126.96612,0,79.153946,172.99245,79.153946,5,0,3,0.16348694,0.23767605,1,3.1189001,0,6.2486277,0,73.758316,6.37115,32.897186,0,176.43184,3.9819686,0,8.3908005,0,6.2486277,0,10.353119,0,176.43184,73.758316,32.897186,6.48,0.49991596,5.4594316,2.9597538,8.3801613,299.95856,412.32858,0,0,0,0,284.29907,0,0,266.388,776,29,102,0.037483305,0.044073895,0.0,0,0,1 422,N1(CCN(CC1)C\C=C\c1ccccc1)C(c1ccccc1)c1ccccc1,Cinnarizine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,66.630203,0,0,2,3,2,0,18,0,56,0,2,28,26,66.394508,1.1856161,0,0,26,0,0,28,0,2,0,0,0,1.2356045,-2.7785532,-0.64890665,0.6975826,2.6758025,-2.8767295,-0.53807992,0.80591482,2.6292667,-2.490418,-0.49986199,0.85431087,2.9569342,34.569798,6,0.19354838,18,59,1,31,3,6,0.19354838,40,0,19.020451,16.322266,15.427838,17.865749,13.898979,10.178995,8.3396578,11.524405,0,0,0.64623952,15,0,-0.85168433,-0.3893753,0.079418793,2.8202345,-0.96068144,-0.26386139,0.16445385,2.8812232,-0.51432729,-0.21200819,0.19305076,3.0936308,21.240376,11.4075,6.25,15.735842,8.3502903,4.5359998,4.6928158,2,0,1,1,5.8210001,-5.3446798,11.790074,0,1,25,1,4,8,1,4.6230001,-4.6240001,1.6788895,-1.6788895,0.03713385,0.17648347,108.61549,79.922905,0,0,0,0,0,6.6256189,208.33337,0,0,0,0,0,1,0.53273946,0,0,0.46726051,0,403.49738,214.95898,0,0,188.53839,0,0.46666667,0.875,4.6230001,-4.6240001,0.12048453,0.17517301,0.79835683,0.52726597,0.030371707,0.20164317,0.472734,0.17127146,322.13489,212.75044,12.254904,81.362488,190.74693,69.107582,8,0,4,0.12048453,0.17517301,1,5.2024999,0,6.2486277,0,92.197891,9.5567245,0,0,282.29095,21.625153,0,11.8327,0,6.2486277,0,13.538693,0,282.29095,109.84107,0,6.48,0.39893496,5.9541965,3.7160821,9.2932987,403.49738,570.25909,0,0,0,0,383.56711,0,0,368.52399,2320,40,142,0.078829899,0.39148459,0.7,1,0,0 423,N1([C@@H]2[C@H]3[C@](CCCC3)(CC1)c1cc(ccc1C2)C)C,Dimemorfan,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.449825,0,0,1,1,1,0,6,0,44,0,1,19,18,49.059937,1.1149986,0,0,18,0,0,25,0,1,0,0,0,1.7161062,-2.9386597,-0.34211537,0.34838948,2.8836484,-2.9320126,-0.2658723,0.43667099,2.9367909,-2.6720421,-0.1692823,0.50989622,3.1497369,29.310175,0,0,6,47,0,22,2,0,0,41,0,13.03517,12.283712,11.836499,12.457819,9.2051439,8.0088396,6.9871993,7.8862119,3,0,0.64134282,8,0,-0.85779029,-0.33714887,-0.048550587,3.0979934,-0.95593601,-0.2658194,0.038114194,3.1676185,-0.53046894,-0.14526039,0.08007399,3.3473537,12.719008,4.5,1.7716264,11.162702,3.9190159,1.5336353,2.3024633,1,0,1,0,3.898,-4.0479202,7.8965731,0,1,20,1,4,0,0,1.692,-1.692,0.90830588,-0.90830588,0.068608046,0.33223569,96.984451,12.796158,0,0,0,0,0,94.401024,56.375877,0,0,0,0,0,1,0.57867032,0,0,0.42132968,0,260.55753,150.7769,0,0,109.78061,0,0.5,1,1.692,-1.692,0.15957446,0.47872341,0.84810656,0.16652881,0,0.15189344,0.83347118,0.15189344,220.98055,43.390331,0,39.576973,217.16718,39.576973,4,0,4,0.15957446,0.47872341,0,3.6831901,0,3.1243138,3.9819686,18.439579,13.967521,51.765594,0,52.929554,94.342026,33.326015,7.9554,0,3.1243138,4.4107962,13.538693,0,166.13998,18.439579,66.223206,3.24,0.53475124,5.4594316,2.64663,8.2511978,260.55753,398.23474,0,0,0,0,241.41757,0,0,255.405,578,39,112,0.44102144,0.11709413,0.2,0,0,0 424,N12C(c3c(Cc4c1cccc4)cccc3)CN(CC2)C,Mianserin,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/4,Zhu Fourches LiuZ_Pfizer Ekins,Positive,1,47.215858,0,0,1,1,1,0,12,0,40,0,1,20,18,49.379913,1.2344978,0,0,18,0,0,20,0,2,0,0,0,1.6450362,-2.753576,-0.52990592,0.59071875,2.6770313,-2.831811,-0.42928052,0.68928301,2.6762352,-2.4580517,-0.40168199,0.72491878,2.971751,25.824141,0,0,12,43,0,23,2,0,0,31,0,13.526733,11.919006,11.02458,12.372033,9.8264999,7.4364333,5.5587306,7.357738,1,1,0.66353017,8,0,-0.85556591,-0.3435429,0.060879186,2.8322806,-0.95643532,-0.27357745,0.14074917,2.9144392,-0.51136541,-0.18259607,0.16033648,3.119452,13.648394,5.6528926,2.4934359,10.300719,4.1979723,1.8298624,2.1621068,2,0,1,0,3.3310001,-3.2843499,8.1777973,0,1,22,1,4,0,0,3.279,-3.28,1.1276412,-1.1276412,0.056161925,0.26808497,93.19577,41.534435,0,0,0,0,0,50.820526,85.784325,0,0,0,0,0,1,0.50345451,0,0,0.49654552,0,271.33505,136.60486,0,0,134.73021,0,0.375,0.60000002,3.279,-3.28,0.15645014,0.2554878,0.72483122,0.38574025,0,0.27516878,0.61425978,0.27516878,196.67212,104.66485,0,74.662941,166.67021,74.662941,5,0,4,0.15645014,0.2554878,1,3.1793699,3.1243138,3.1243138,0,55.318733,9.5567245,51.765594,0,141.14548,3.9819686,2.7567475,8.3385,0,3.1243138,3.1243138,13.538693,2.7567475,160.01389,55.318733,32.897186,6.48,0.51481563,5.523562,2.7283206,8.4014568,271.33505,398.43253,0,0,0,0,257.09915,0,0,264.37201,687,38,112,0.052571516,0.27884978,0.0,0,0,1 425,N12CN3CN(C1)CN(C2)C3,Methenamine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,22.961515,0,0,1,1,4,0,0,0,22,0,4,10,0,31.578171,1.4353714,0,0,6,0,0,12,0,4,0,0,0,1.8973666,-2.8976932,-0.10098691,0.059652064,2.7711389,-3.0403183,-0.099122703,0.123,2.6295326,-2.60936,0.1057,0.14484985,3.0489883,21.038485,0,0,0,24,0,12,2,0,0,24,0,6.5520415,6.0314951,4.2426405,4.2426405,4.8989797,3.7947333,0,0,0,0,0.73631334,4,0,-0.81690574,-0.33277407,-0.10034794,2.5379851,-0.96768528,-0.36740929,-0.037,2.4320705,-0.50432539,-0.11774676,-0.054299999,2.7768419,5.625,1.7777778,0.77777779,5.625,1.7777778,0.77777779,1,4,0,1,0,-0.59799999,2.1383801,3.5576067,0,1,12,1,3,0,0,3.24,-3.24,1.0547348,-1.0547348,0.05655646,0.25,0,157.28465,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,157.28465,0,0,0,157.28465,0,0.25,0.33333334,3.24,-3.24,0.16666667,0.25,0.32542676,0,0,0.67457324,1,0.67457324,51.184631,0,0,106.10002,157.28465,106.10002,3,1,3,0.16666667,0.25,1,-1.0197999,0,12.497255,0,108.06451,0,0,0,0,0,0,3.6558001,0,12.497255,0,0,0,0,108.06451,0,12.96,0.79504025,4.5849624,1.8062389,6.3656015,157.28465,190.39449,0,0,0,0,0,148.7431,0,140.19,96,12,60,0.34577864,0.0010758619,0.0,0,0,0 426,N1CCCCC1CC(C1CCCCC1)C1CCCCC1,Perhexiline,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,4/4,Zhu LiuZ_Pfizer Ekins Chen,Positive,1,57.877754,0,0,1,2,1,0,0,0,55,1,2,20,19,57.739254,1.0498047,0,0,19,0,0,35,0,1,0,0,0,1.6083797,-2.914331,-0.48157573,0.54552561,2.847858,-2.8655779,-0.45603877,0.58617634,2.9632051,-2.6554973,-0.38040784,0.64046222,3.1070495,38.922245,4,0.18181819,0,57,0,22,5,4,0.18181819,57,0,13.62311,13.416003,12.916003,12.916003,9.9326534,9.6666336,9.0244045,9.0244045,1,1,0.61304849,9,0,-0.8480736,-0.35109758,0.06716074,3.1313562,-1.1533804,-0.28167695,0.13153595,3.2315879,-0.53823781,-0.21207929,0.13809566,3.3528135,14.917356,7.8520408,4.25,14.917356,7.8520408,4.25,5.8565841,1,1,1,1,6.013,-6.6191702,8.6791859,0,1,18,1,3,10,1,0.89999998,-0.89999998,1.1065192,-1.1065192,0.11043154,0.28308228,148.16908,0,8.6190128,0,0,0,0,74.101517,60.909191,0,0,0,0,0.13689101,0.99953109,0.46293619,0.00046890805,0.00046890805,0.53706378,0,291.7988,135.1476,0.13689101,0.13689101,156.7881,0,0.44444445,0.80000001,0.89999998,-0.89999998,0.40000001,1,0.91404206,0.00046890805,0.00046890805,0.085957929,0.99953109,0.085489027,266.84152,0.13689101,0.13689101,25.094189,291.7988,24.957298,5,0,3,0.40000001,1,0,5.2954001,18.01075,0,3.9819686,18.439579,13.232388,0,0,0,264.15768,0,8.6898699,0,0,31.243139,3.9819686,0,264.15768,18.439579,0,12.03,0.49991596,5.4594316,2.9927657,8.3763571,291.9357,452.64932,0,0,0,0,254.9436,0,5.6825762,277.496,802,27,100,0.27178246,0.048587192,0.7,0,1,1 427,N1CCCNCCNCCCN(CC1)Cc1ccc(cc1)CN1CCCNCCNCCCNCC1,Plerixafor,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,94.086823,0,0,3,4,8,0,6,0,90,6,14,36,28,114.89692,1.2766324,0,0,28,0,0,54,0,8,0,0,0,1.3517885,-2.7365198,-0.60211176,0.64030063,2.6344767,-2.8693848,-0.60035419,0.65854394,2.6049969,-2.4531088,-0.48462409,0.74725479,2.910203,66.953178,4,0.10526316,6,92,0,38,2,4,0.10526316,86,0,24.936817,22.760178,18.865749,19.539476,17.898979,14.668481,8.5284739,9.4494896,0,0,0.65124947,21,0,-0.85742861,-0.3847141,0.11628854,2.9898829,-1.1595688,-0.36739051,0.18332317,2.9984574,-0.52446651,-0.22123748,0.18337837,3.2350335,30.540167,20.89876,15.2592,28.561577,19.506256,14.22279,15.475817,8,6,0,2,0.722,-0.83418,14.932377,0,1,34,0,1,32,3,7.908,-7.908,2.9053652,-2.9053652,0.041984774,0.10832719,345.98489,17.061544,51.714077,0,0,0,0,118.37628,49.019615,0,0,0,0,0.82134598,0.99859113,0.28854832,0.0014088806,0.0014088806,0.71145171,0,582.15637,168.21724,0.82134598,0.82134598,414.7605,0,0.47619048,0.90909094,7.908,-7.908,0.052352048,0.1138088,0.50255859,0.093070522,0.0014088806,0.49744141,0.90692949,0.49603254,292.98047,54.258041,0.82134598,289.99728,528.71973,289.17593,11,0,3,0.052352048,0.1138088,1,0.94859999,108.06451,6.2486277,0,295.03326,6.37115,0,0,70.572739,75.473625,36.879158,15.30922,0,6.2486277,108.06451,6.37115,0,182.92552,295.03326,0,78.660004,0.32203031,6.2479277,4.1493936,10.019249,582.97772,772.04822,0,0,0,0,496.27615,0,34.095455,502.79599,5060,47,164,0.21764082,0.19523865,0.3,0,0,0 428,N1CCN=C1C1CCCc2c1cccc2,Tetrahydrozoline hydrochloride,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,35.748688,1,1,0,0,1,0,6,0,31,1,2,15,12,39.474369,1.2733668,0,0,13,0,0,16,0,2,0,0,0,1.7049865,-2.6623731,-0.52782756,0.59089041,2.6516192,-2.6458058,-0.42900375,0.68763971,2.7436864,-2.3967454,-0.40032542,0.72315466,2.9297268,19.471312,1,0.05882353,6,33,1,17,2,1,0.05882353,26,0,10.087576,8.8694992,7.9222851,8.6733618,7.4494896,5.8098903,4.666502,5.6329932,1,1,0.67250115,7,0,-0.8629517,-0.40317702,0.06090311,2.6054606,-1.1660802,-0.29488662,0.14078662,2.6865044,-0.5208739,-0.18307827,0.16057569,2.8806813,10.173011,4.47259,1.96875,7.734375,3.3275933,1.4388885,1.7157903,2,1,1,0,1.972,-2.9249599,6.1303921,0,1,16,1,3,2,0,2.402,-2.4030001,1.070892,-1.070892,0.15016575,0.34651795,43.050026,47.315414,11.190562,8.6190128,0,0,0,30.521019,49.019615,0,0,0,5.6825762,0.13689101,0.97023827,0.43654615,0.029761748,0.029761748,0.56345385,0,189.71565,85.3601,5.8194671,5.8194671,110.17502,0,0.42857143,0.75,2.402,-2.4030001,0.18276437,0.34082398,0.73399311,0.30304614,0.029761748,0.26600692,0.69695383,0.23624516,143.52142,59.256161,5.8194671,52.013691,136.27896,46.194225,4,0,3,0.18276437,0.34082398,1,2.10817,18.01075,2.3279202,0,36.879158,6.37115,35.653934,4.4107962,70.572739,37.736813,0,6.2425699,0,16.78553,18.01075,10.781946,0,127.17796,39.207077,0,24.389999,0.61261392,5.0874629,2.6087079,7.530869,195.53511,297.82108,5.6825762,0,0,5.6825762,157.88409,11.190562,11.365152,200.28499,339,21,80,0.13989335,0.063670464,0.0,0,0,0 429,N1CCN=C1Cc1c(cc(cc1C)C(C)(C)C)C,Xylometazoline,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,46.363033,0,0,1,1,1,0,6,0,42,1,2,18,15,50.438232,1.2009103,0,0,16,0,0,24,0,2,0,0,0,1.9413071,-2.6365416,-0.12370608,0.14947276,2.5830283,-2.6174238,-0.012035966,0.22808383,2.6849844,-2.3719573,0.027571095,0.32914826,2.8579986,28.216969,2,0.10526316,6,43,1,19,4,3,0.15789473,36,0,13.336499,12.223234,11.276021,11.922285,8.376029,6.7551951,5.6118073,6.5595322,0,0,0.63475072,9,0,-0.86324263,-0.27879959,-0.096022241,2.6821034,-1.1663935,-0.169131,-0.02490655,2.7767193,-0.52187032,-0.083043218,0.014847286,2.957093,14.409972,5.5510206,3.5261707,11.509825,4.3706751,2.7470012,2.7947614,2,1,1,0,3.49,-4.8035102,7.6107469,0,1,11,1,2,3,0,2.3900001,-2.391,1.1784362,-1.1784362,0.1364544,0.31508243,94.405197,38.784641,11.190562,8.6190128,0,0,0,46.329514,80.752838,0,0,0,5.6825762,0.13689101,0.97964519,0.46485221,0.020354817,0.020354817,0.53514779,0,280.08176,132.90182,5.8194671,5.8194671,152.99942,0,0.44444445,0.80000001,2.3900001,-2.391,0.18368201,0.34253451,0.78763646,0.13698238,0.020354817,0.21236356,0.86301762,0.19200875,225.18623,39.163433,5.8194671,60.715004,246.73781,54.895538,5,0,2,0.18368201,0.34253451,1,3.1451099,18.01075,2.3279202,0,36.879158,12.7423,35.653934,0,35.286369,0,166.63008,7.8624701,0,16.78553,18.01075,12.7423,0,54.154774,39.207077,166.63008,24.389999,0.52150291,5.2479277,2.9962046,8.0377846,285.90125,385.00467,5.6825762,0,0,5.6825762,243.90091,11.190562,11.365152,244.38199,608,25,94,0.39704302,0.063645162,0.0,0,0,1 430,N1CCN=C1Cc1c2c(ccc1)cccc2,Naphazoline,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,36.175102,1,1,0,0,1,0,10,0,30,1,2,16,13,38.60078,1.2866926,0,0,14,0,0,14,0,2,0,0,0,1.6011831,-2.4168534,-0.57498336,0.63030183,2.5005205,-2.614922,-0.46732554,0.7357403,2.4443824,-2.1385624,-0.4320229,0.78270048,2.7919765,17.284899,2,0.11111111,11,32,1,18,2,2,0.11111111,20,0,10.794683,9.1099854,8.1627722,9.3804693,7.932653,5.6718621,4.5284739,6.1161566,0,0,0.67734623,8,0,-0.8631413,-0.40743759,0.068663463,2.434516,-1.1663693,-0.31079814,0.15201937,2.5464566,-0.504839,-0.19135475,0.17859659,2.7501428,11.111111,5.1041665,2.4882812,7.6874018,3.4355025,1.6403356,1.6506305,2,1,1,0,2.5450001,-3.7139699,6.5701494,0,1,16,1,3,2,0,2.7079999,-2.7090001,1.1075678,-1.1075678,0.14518553,0.33524314,30.42441,60.111572,11.190562,8.6190128,0,0,0,6.6256189,85.784325,0,0,0,5.6825762,0.13689101,0.97209895,0.47095495,0.027901081,0.027901081,0.52904505,0,202.75551,98.229416,5.8194671,5.8194671,110.34556,0,0.5,1,2.7079999,-2.7090001,0.16211227,0.30232558,0.70890558,0.44977751,0.027901081,0.29109439,0.55022246,0.26319331,147.85997,93.812332,5.8194671,60.715004,114.76263,54.895538,4,0,3,0.16211227,0.30232558,1,2.38397,18.01075,2.3279202,0,36.879158,3.185575,35.653934,0,128.64822,0,0,6.79567,0,16.78553,18.01075,3.185575,5.1459289,142.3707,39.207077,0,24.389999,0.58587331,5.1699252,2.8193841,7.6994658,208.57497,310.44684,5.6825762,0,0,5.6825762,173.69258,11.190562,11.365152,210.28,431,21,84,0.15421671,0.19266783,0.0,0,0,0 431,N1CCN=C1Cc1ccccc1,Tolazoline,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,27.801516,1,1,0,0,1,0,6,0,24,1,2,12,9,31.800268,1.3250113,0,0,10,0,0,12,0,2,0,0,0,1.7132821,-2.416544,-0.5625388,0.62038541,2.4998913,-2.6152904,-0.45980197,0.72113818,2.41207,-2.1391857,-0.4273034,0.76179355,2.7894969,15.098484,2,0.15384616,6,25,1,13,2,2,0.15384616,18,0,8.2257681,6.9552851,6.0080719,6.8115549,5.9494896,4.2611785,3.1177905,4.1329932,0,0,0.67198026,7,0,-0.86312717,-0.39867228,0.065691158,2.2664695,-1.1663668,-0.31057689,0.14709142,2.3085928,-0.50484085,-0.19204636,0.16958901,2.5556269,8.5917158,4.296875,2.4930749,6.046875,2.9159546,1.6436548,1.4693677,2,1,1,0,1.325,-1.83609,4.9592047,0,1,11,1,2,2,0,2.408,-2.4089999,0.98181874,-0.98181874,0.16378054,0.37818047,30.42441,51.580799,11.190562,8.6190128,0,0,0,2.2085397,61.274521,0,0,0,5.6825762,0.13689101,0.96599138,0.40500009,0.034008641,0.034008641,0.59499991,0,165.29784,69.302528,5.8194671,5.8194671,101.81478,0,0.42857143,0.75,2.408,-2.4089999,0.18230897,0.33997509,0.64518487,0.40500009,0.034008641,0.3548151,0.59499991,0.32080644,110.40231,69.302528,5.8194671,60.715004,101.81478,54.895538,4,0,2,0.18230897,0.33997509,1,1.23077,18.01075,2.3279202,0,36.879158,3.185575,35.653934,0,88.215919,0,0,5.0450702,0,16.78553,18.01075,3.185575,0,107.08433,39.207077,0,24.389999,0.68129086,4.7004399,2.639426,6.8262482,171.11731,238.42961,5.6825762,0,0,5.6825762,137.65852,11.190562,11.365152,160.22,209,11,58,0.097944453,0.10516663,0.0,0,0,0 432,N1CCN=C1[C@H]1CC1(c1ccccc1)c1ccccc1,Cibenzoline,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,45.882275,1,1,0,0,1,0,12,0,38,1,2,20,17,47.303944,1.2448406,0,0,18,0,0,18,0,2,0,0,0,1.534917,-2.4050925,-0.62728381,0.69008201,2.8342433,-2.6075473,-0.52992022,0.78448665,2.8485656,-2.1332705,-0.47614825,0.84851712,3.0963688,21.657726,3,0.13043478,12,41,1,23,2,3,0.13043478,28,0,13.416003,11.419387,10.472174,12.001789,9.9106503,7.3039069,6.1605191,8.0941534,1,0,0.67553842,8,0,-0.86333454,-0.38981479,0.074116863,2.676239,-1.1663239,-0.27010021,0.15730329,2.7490027,-0.50484949,-0.21573952,0.1898703,2.962219,13.648394,5.6528926,2.2032001,9.7826405,3.9743288,1.527185,1.9439715,2,1,1,0,3.4979999,-3.4602001,8.1369238,0,1,20,1,4,3,0,3.3789999,-3.3789999,1.3410908,-1.3410908,0.11990419,0.27687365,25.988483,72.90773,11.190562,8.6190128,0,0,0,13.118393,122.54904,0,0,0,5.6825762,0.13689101,0.97763401,0.54377741,0.022365991,0.022365991,0.45622262,0,254.37321,141.48689,5.8194671,5.8194671,118.70579,0,0.5,1,3.3789999,-3.3789999,0.14797278,0.2423794,0.8000955,0.54377741,0.022365991,0.19990452,0.45622262,0.17753853,208.179,141.48689,5.8194671,52.013691,118.70579,46.194225,4,0,4,0.14797278,0.2423794,0.80000001,2.9942999,18.01075,2.3279202,0,36.879158,10.781946,16.78553,0,176.43184,18.868406,0,8.2075701,0,16.78553,22.421547,6.37115,0,195.30025,39.207077,0,24.389999,0.51481563,5.523562,2.8820143,8.3840752,260.19269,388.36575,5.6825762,0,0,5.6825762,221.11807,11.190562,11.365152,262.35599,751,30,112,0.042287022,0.02604215,0.0,0,0,1 433,NC(C)C12CC3CC(C1)CC(C2)C3,Rimantadine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,1/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,36.222652,1,1,0,0,1,0,0,0,34,1,2,13,12,37.715519,1.10928,0,0,12,0,0,21,0,1,0,0,0,1.9112655,-3.0197127,-0.5039652,0.53823817,2.9596939,-2.9494994,-0.41460994,0.62752777,3.0603836,-2.7611191,-0.39104459,0.6527276,3.2189078,22.297346,1,0.06666667,0,36,0,15,4,1,0.06666667,36,0,9.052042,8.6293917,8.052042,8.052042,6.1782703,5.9342537,5.6009202,5.6009202,1,1,0.64031512,5,0,-0.84040576,-0.3525041,0.055117194,3.0005889,-1.3636974,-0.26377201,0.14625756,3.0889423,-0.53344125,-0.20700687,0.15850279,3.2260256,8.3199997,2.5208333,1.1019284,8.3199997,2.5208333,1.1019284,1.6133333,1,2,1,0,2.4660001,-3.3268299,5.3723254,0,1,12,1,3,1,0,0.99000001,-0.99000001,0.78109467,-0.78109467,0.15168607,0.41862422,84.188293,0,17.238026,0,0,0,0,70.955559,0,0,0,0,0,6.6511192,0.96284974,0.43347695,0.037150245,0.037150245,0.56652308,0,172.38188,77.606674,6.6511192,6.6511192,101.42632,0,0.40000001,0.66666669,0.99000001,-0.99000001,0.36363637,1,0.84899372,0.037150245,0.037150245,0.15100628,0.96284974,0.11385603,151.99789,6.6511192,6.6511192,27.035107,172.38188,20.383986,3,0,3,0.36363637,1,1,2.55,32.897186,0,3.9819686,0,13.232388,0,0,0,113.21043,33.326015,5.4254398,0,0,13.232388,3.9819686,32.897186,113.21043,0,33.326015,26.02,0.67461002,4.9068904,2.1903965,7.1356091,179.033,280.02933,0,0,0,0,137.58459,0,17.742489,179.30699,204,21,78,0.15503605,0.0022599925,0.0,0,0,0 434,NC(Cc1ccccc1)(C)C,Phentermine,0,Zhu Calibration,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,28.701895,1,1,0,0,1,0,6,0,26,1,2,11,10,30.388792,1.1687998,0,0,10,0,0,15,0,1,0,0,0,2.269289,-2.6621652,-0.33931801,0.42729923,2.5993824,-2.7856448,-0.27543482,0.52427918,2.595468,-2.3952839,-0.22853002,0.54418373,2.8642805,15.738105,2,0.18181819,6,26,0,11,4,2,0.18181819,20,0,8.3199911,7.1712084,6.5938582,7.3199911,5.0782981,3.9064655,3.6177905,4.5782981,0,0,0.61857843,6,0,-0.83857638,-0.30236632,0.025426574,2.3726318,-1.3633657,-0.24357897,0.11030479,2.4417331,-0.52105498,-0.14132631,0.099176034,2.6322484,9.090909,3.5999999,3.7869823,7.1800485,2.7688029,2.8439281,1.8072853,1,2,1,0,2.119,-1.76569,4.8086762,0,1,6,1,1,2,0,1.8839999,-1.8839999,0.77615201,-0.77615201,0.15295704,0.41847897,34.123089,21.326929,17.238026,0,0,0,0,48.405209,61.274521,0,0,0,0,6.6511192,0.9648124,0.61544561,0.035187591,0.035187591,0.38455439,0,182.36777,116.33085,6.6511192,6.6511192,72.688042,0,0.5,1,1.8839999,-1.8839999,0.19108281,0.52547771,0.87361503,0.37104324,0.035187591,0.12638496,0.62895679,0.091197371,165.12975,70.134178,6.6511192,23.889145,118.88471,17.238026,3,0,1,0.19108281,0.52547771,1,1.96637,32.897186,0,0,0,3.185575,18.868406,0,88.215919,0,66.652031,4.8412399,0,0,0,3.185575,32.897186,107.08433,0,66.652031,26.02,0.68403846,4.4594316,2.4575036,6.5885177,189.01889,241.25801,0,0,0,0,155.8764,0,17.742489,149.237,160,10,52,0.17608543,0.030391447,0.0,0,0,0 435,NC(Cc1ccccc1)C,Amphetamine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,25.608309,1,1,0,0,1,0,6,0,23,1,2,10,9,27.406883,1.1916037,0,0,9,0,0,13,0,1,0,0,0,2.1635454,-2.5784307,-0.57376486,0.6382544,2.5118058,-2.7284832,-0.49708015,0.68838578,2.5026906,-2.310137,-0.4566178,0.75860232,2.7784421,13.551691,2,0.2,6,23,0,10,4,2,0.2,17,0,7.3973413,6.2485585,5.6712084,6.3973413,4.7876935,3.583169,3.2498355,4.2103434,1,1,0.62357944,6,0,-0.83904475,-0.37207374,0.072389446,2.2451098,-1.3633672,-0.2497382,0.14454624,2.3235397,-0.51778418,-0.20406747,0.1761153,2.5142157,8.1000004,4,3.1111112,6.2298064,2.9756629,2.2516572,1.8537804,1,2,1,0,1.712,-1.43848,4.3959742,0,1,6,1,1,2,0,1.8839999,-1.8839999,0.73715848,-0.73715848,0.16071557,0.44385806,28.738277,21.326929,17.238026,0,0,0,0,29.65753,61.274521,0,0,0,0,6.6511192,0.95966244,0.5918206,0.040337585,0.040337585,0.4081794,0,158.23528,97.583168,6.6511192,6.6511192,67.30323,0,0.5,1,1.8839999,-1.8839999,0.19108281,0.52547771,0.83603799,0.42534846,0.040337585,0.16396201,0.57465154,0.12362442,137.8513,70.134178,6.6511192,27.035107,94.75222,20.383986,3,0,1,0.19108281,0.52547771,1,1.57627,32.897186,0,3.9819686,0,3.185575,18.868406,0,88.215919,0,33.326015,4.37954,0,0,0,7.1675434,32.897186,107.08433,0,33.326015,26.02,0.72192812,4.321928,2.4245358,6.2958374,164.8864,216.82883,0,0,0,0,133.16751,0,17.742489,135.20999,126,9,44,0.087562114,0.016684018,0.0,0,0,1 436,NC12CC3(CC(C1)(CC(C3)C2)C)C,Memantine,,,,,,,,LiuZ_PLOS_SIDER,3,1,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,2/5,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,36.222652,1,1,0,0,1,0,0,0,34,1,2,13,12,37.715519,1.10928,0,0,12,0,0,21,0,1,0,0,0,2.0314968,-3.0345573,0.0095314309,0.040088315,2.9780478,-2.9922695,0.070339382,0.123,3.064853,-2.7742906,0.1057,0.16474937,3.2384121,22.297346,0,0,0,36,0,15,2,0,0,36,0,9.3199911,8.8973408,8.3199911,8.3199911,5.9067254,5.6954007,5.4067254,5.4067254,2,2,0.64031512,4,0,-0.83956963,-0.25569099,-0.13118072,3.0435104,-1.3636006,-0.19935967,-0.037,3.1285527,-0.53635597,-0.096836947,-0.054299999,3.2700474,8.3199997,1.9917696,1.1019284,8.3199997,1.9917696,1.1019284,1.2747325,1,2,1,0,2.816,-3.1388199,5.3085175,0,1,12,1,3,0,0,0.99000001,-0.99000001,0.76322675,-0.76322675,0.15555739,0.42526996,81.042336,0,17.238026,0,0,0,0,52.207878,37.495354,0,0,0,0,6.6511192,0.9658277,0.49505225,0.034172319,0.034172319,0.50494772,0,187.9836,96.354355,6.6511192,6.6511192,98.280357,0,0.25,0.33333334,0.99000001,-0.99000001,0.36363637,1,0.87726164,0.034172319,0.034172319,0.12273836,0.9658277,0.088566042,170.74557,6.6511192,6.6511192,23.889145,187.9836,17.238026,3,0,3,0.36363637,1,1,2.6940999,32.897186,0,0,0,4.4107962,0,0,0,113.21043,66.652031,5.4324398,0,0,4.4107962,0,32.897186,113.21043,0,66.652031,26.02,0.67461002,4.9068904,1.9542824,7.1586466,194.63472,280.02933,0,0,0,0,155.8764,0,17.742489,179.30699,192,21,84,0.23861752,0.0040697581,0.0,0,0,0 437,NC12CC3CC(C1)CC(C2)C3,Amantadine,1,Zhu LD,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,NA ,,Rodgers,0,1,Chen,2/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Negative,0,30.03548,1,1,0,0,1,0,0,0,28,1,2,11,10,31.899788,1.1392782,0,0,10,0,0,17,0,1,0,0,0,1.9400035,-3.0020237,-0.51062715,0.54427439,2.9435642,-2.9701996,-0.42409718,0.63256878,3.0252767,-2.7426131,-0.39620098,0.66030395,3.2029703,17.924519,0,0,0,30,0,13,2,0,0,30,0,7.4746914,7.0520415,6.4746914,6.4746914,5.2348948,5.0235701,4.7348948,4.7348948,0,0,0.65429068,4,0,-0.83932161,-0.35764766,0.055286132,2.8700604,-1.3635966,-0.28970516,0.14626567,2.9471998,-0.52630413,-0.20860565,0.15851358,3.0966094,6.5088758,1.8367347,0.87791497,6.5088758,1.8367347,0.87791497,1.0868253,1,2,1,0,2.0179999,-2.1083801,4.4648862,0,1,12,1,3,0,0,0.99000001,-0.99000001,0.6788702,-0.6788702,0.17488667,0.47813788,63.980789,0,17.238026,0,0,0,0,52.207878,0,0,0,0,0,6.6511192,0.9525184,0.42018786,0.047481604,0.047481604,0.57981211,0,133.4267,58.858997,6.6511192,6.6511192,81.218819,0,0.25,0.33333334,0.99000001,-0.99000001,0.36363637,1,0.82945806,0.047481604,0.047481604,0.17054196,0.9525184,0.12306036,116.18867,6.6511192,6.6511192,23.889145,133.4267,17.238026,3,0,3,0.36363637,1,1,1.9139,32.897186,0,0,0,13.232388,0,0,0,113.21043,0,4.5090399,0,0,13.232388,0,32.897186,113.21043,0,0,26.02,0.75070029,4.7004399,1.8821322,6.6532021,140.07782,231.17096,0,0,0,0,101.47659,0,17.742489,151.25299,124,15,68,0.20927913,0.00071746315,0.0,0,0,0 438,Nc1c2c(ccc1)C(CN(C2)C)c1ccccc1,Nomifensine,,,,,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,5/5,Zhu LiuR LiuZ_OBrien Ekins Chen,Positive,1,42.362274,0,0,1,1,1,0,12,0,36,1,2,18,16,45.058651,1.2516291,0,0,16,0,0,18,0,2,0,0,0,1.7492088,-2.6753852,-0.55880803,0.61786669,2.5990264,-2.6688309,-0.45541275,0.71883923,2.6641915,-2.3830316,-0.42503184,0.75889689,2.8897042,20.997726,1,0.050000001,12,38,0,20,2,1,0.050000001,26,0,12.53517,10.63493,9.6103659,10.957819,8.7540197,6.3621969,4.9938526,6.7828231,1,1,0.66160023,8,0,-0.85283244,-0.35939091,0.06535849,2.6626594,-1.3345089,-0.2657176,0.14661902,2.7739081,-0.51049626,-0.19156449,0.1686566,2.9505322,13.005,5.5510206,2.6592798,9.4843073,3.9661663,1.8713356,2.0897968,2,2,1,0,2.832,-2.80354,7.4340525,1,1,17,1,3,2,0,3.3410001,-3.342,1.1602049,-1.1602049,0.10681652,0.26029426,67.207291,34.123089,17.238026,0,0,0,0,42.119213,85.784325,0,0,0,0,6.6511192,0.97372377,0.531578,0.026276229,0.026276229,0.46842197,0,246.47194,134.55466,6.6511192,6.6511192,118.56841,0,0.5,1,3.3410001,-3.342,0.12391499,0.26929983,0.7095781,0.43977016,0.026276229,0.2904219,0.56022984,0.26414567,179.61058,111.31597,6.6511192,73.512482,141.8071,66.861366,4,0,3,0.12391499,0.26929983,0,3.1125,32.897186,3.1243138,0,18.439579,9.5567245,32.897186,4.4107962,141.14548,0,21.196325,7.5678401,0,3.1243138,0,13.967521,2.7567475,192.48224,18.439579,32.897186,29.26,0.53921634,5.321928,2.7856462,8.0732965,253.12306,360.23871,0,0,0,17.742489,216.50014,0,17.742489,238.334,555,29,96,0.11158992,0.11034404,0.0,0,0,1 439,O(C(=O)C(C)(C)C)c1cc(ccc1OC(=O)C(C)(C)C)C(O)CNC,Dipivefrin ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,57.886997,0,0,2,3,4,0,6,0,54,2,6,25,17,77.56221,1.4363372,0,0,19,0,0,29,0,1,5,0,0,2.843159,-2.5931809,-0.22996834,0.1234843,2.6187685,-2.671838,-0.17844003,0.20472479,2.6699581,-2.3669941,-0.0066589722,0.29275602,2.847904,38.111004,5,0.2,6,54,2,25,6,9,0.36000001,46,0,19.413849,16.096714,13.516508,14.292529,11.357409,8.2714548,5.9349575,6.7852583,1,1,0.71007329,11,0,-0.84668106,-0.30928299,-0.11904214,2.6705511,-1.1524776,-0.25014627,-0.026294658,2.7482536,-0.52306479,-0.13594808,-4.3406703e-006,2.9120321,23.040001,9.2739229,7.2600002,19.336821,7.723258,6.0110445,5.9737301,6,2,1,0,3.16874,-2.8405001,9.6518316,0,1,6,1,1,7,0,3.7780001,-3.7780001,2.2209406,-2.2209406,0.12274527,0.17376184,111.2962,21.966473,25.536053,0,10.324173,29.416998,0,49.957035,124.74097,0,0,0,32.141354,7.9044313,0.80694383,0.51960385,0.096896604,0.19305615,0.48039615,0.096159548,333.49673,214.74379,40.045784,79.786957,198.5399,39.741173,0.45454547,0.83333331,3.7780001,-3.7780001,0.17443092,0.23822129,0.68607056,0.19119805,0.096896604,0.31392944,0.80880195,0.21703282,283.54178,79.019035,40.045784,129.74191,334.26465,89.696129,6,0,1,0.17443092,0.23822129,1,2.9379001,65.395752,15.490929,47.724434,18.439579,3.185575,32.897186,0,52.929554,6.4686494,210.44295,9.5619497,47.724434,47.385002,18.01075,20.141081,0,52.929554,33.930508,232.85327,84.860001,0.40217918,5.643856,3.2932217,9.026,413.28369,494.93903,27.133842,0,0,0,305.65924,34.424511,46.383339,351.44299,1522,37,124,0.14266448,0.092850924,0.5,0,0,0 440,O(C(=O)C(C)C)c1ccc(cc1C(CCN(C(C)C)C(C)C)c1ccccc1)CO,Fesoterodine,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/1,LiuR,Negative,0,73.93734,0,0,2,3,3,0,12,0,67,1,4,30,25,86.711884,1.2942072,0,0,26,0,0,37,0,1,3,0,0,2.2152493,-2.7604547,-0.51562256,0.57855481,2.6638467,-2.7852411,-0.41662946,0.61542183,2.6976216,-2.4812756,-0.38819519,0.71237552,2.9375494,45.302658,10,0.32258064,12,68,1,31,7,11,0.3548387,55,0,22.258783,19.260447,17.549524,18.974327,14.23929,11.001872,9.2406464,11.063421,1,1,0.65946859,11,0,-0.85778821,-0.38988513,0.058319159,2.9381552,-0.95324582,-0.26386139,0.053478174,3.0325797,-0.52524489,-0.20245744,0.15663917,3.1941016,26.253902,12.888889,7.8284025,21.568521,10.512897,6.3528666,7.5582557,4,1,1,1,6.027,-4.99895,12.408121,0,1,12,1,2,10,1,3.9230001,-3.924,2.0706339,-2.0706339,0.13025191,0.18854915,130.38428,66.063675,0,0,10.324173,14.708499,0,102.57255,123.27969,0,0,0,16.070677,7.7675405,0.89627784,0.52993584,0.050593551,0.10372218,0.47006413,0.053128626,422.30017,249.69044,23.838217,48.870888,221.48062,25.032671,0.45454547,0.83333331,3.9230001,-3.924,0.16798368,0.20642202,0.82319283,0.27273124,0.050593551,0.17680718,0.72726876,0.12621363,387.86465,128.50307,23.838217,83.306427,342.668,59.468212,6,0,2,0.16798368,0.20642202,1,5.6475,36.385113,10.869778,31.826153,18.439579,13.967521,0,4.4107962,141.14548,18.868406,226.12578,12.29228,23.862217,39.50943,4.4107962,27.174887,0,180.94014,26.185041,199.95609,49.77,0.36176345,5.9541965,3.3361087,9.5810642,471.17108,624.11761,13.566921,0,0,0,393.98544,17.212255,27.133842,411.586,2376,46,146,0.11723665,0.34266961,0.4,0,1,0 441,O(C(=O)C(C1NCCCC1)c1ccccc1)C,Methylphenidate,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,40.013065,1,0,0,1,2,0,6,0,36,1,3,17,13,50.10371,1.3917696,0,0,14,0,0,19,0,1,2,0,0,2.0059097,-2.7720561,-0.56318676,0.62107265,2.7247615,-2.8339815,-0.47714716,0.68801576,2.7489662,-2.5090082,-0.43039197,0.75889522,2.9814229,24.304934,3,0.16666667,6,37,1,18,3,4,0.22222222,30,0,12.087576,10.186376,8.8698788,9.6733618,8.3256989,6.1883407,4.7296157,5.7247448,2,2,0.68917912,8,0,-0.84333479,-0.40036076,0.066731639,2.6574323,-1.1534605,-0.28564942,0.14405172,2.6936293,-0.52328277,-0.20318988,0.169457,2.9015932,13.432098,6.8052931,3.4844444,10.937944,5.4650183,2.7672687,3.5162392,3,1,1,0,2.4960001,-2.2237301,6.8745971,0,1,12,1,2,5,0,2.793,-2.7939999,1.3591516,-1.3591516,0.19931035,0.23399012,70.797478,34.123089,8.6190128,0,0,14.708499,0,32.80349,69.97583,0,0,0,13.566921,2.6406472,0.87495267,0.48127046,0.065555319,0.12504731,0.51872951,0.059491985,216.31891,118.98689,16.207567,30.916067,128.24808,14.708499,0.5,1,2.793,-2.7939999,0.23594701,0.32211882,0.67289811,0.32232749,0.065555319,0.32710189,0.67767251,0.26154655,166.36395,79.690628,16.207567,80.871025,167.54434,64.663452,4,0,2,0.23594701,0.32211882,1,2.0853,18.01075,7.7454643,38.844074,18.439579,3.185575,35.383869,4.4107962,88.215919,56.605217,0,6.6840701,34.862103,0,18.01075,11.57834,0,144.82114,26.185041,35.383869,38.330002,0.54234898,5.1699252,2.7585831,7.9101748,247.23497,338.53464,13.566921,0,0,0,193.54253,17.212255,19.249496,233.31099,498,24,82,0.081832036,0.036340553,0.0,0,0,1 442,O(C(=O)C(CC)C)C1C2C(=CC(O)C1)C=CC(C)C2CCC(O)CC(O)CC(O)=O,Pravastatin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,moderate hepatotoxic,1,LiuZ_OBrien,,,A ,1,Rodgers,0,1,Chen,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers Chen,Positive,1,70.098549,0,0,3,5,6,0,0,0,66,5,11,30,21,89.119301,1.3502924,0,0,23,0,0,36,0,0,7,0,0,2.0272918,-2.8123527,-0.5044778,0.57045209,2.7971015,-2.7886941,-0.49274439,0.50136971,2.8411405,-2.5655258,-0.37418911,0.64911854,3.0439956,43.18745,10,0.32258064,0,67,4,31,8,11,0.3548387,63,0,22.421921,18.107094,15.093493,15.714814,14.1163,10.982326,9.1360474,9.8357019,8,8,0.72783977,15,0,-0.80119032,-0.37126336,0.077567019,3.0681729,-0.87859064,-0.32501093,0.047571465,3.1146152,-0.53408223,-0.22453214,0.15219538,3.2935486,26.253902,12.296376,7.8284025,23.359274,10.894678,6.915381,8.4830589,7,4,1,0,2.427,-2.8643601,11.272814,0,1,11,1,2,10,0,5.1240001,-5.1240001,2.9229133,-2.9229133,0.090755977,0.13401021,115.33596,58.17873,0,0,41.296692,29.416998,0,37.013794,93.007744,0,0,0,27.133842,33.573917,0.69785231,0.43850082,0.13957165,0.30214766,0.56149918,0.16257602,303.53622,190.72929,60.70776,131.42145,244.22838,70.713692,0.46666667,0.875,5.1240001,-5.1240001,0.12861046,0.13270882,0.59639525,0.22917405,0.19592151,0.40360472,0.77082598,0.20768321,259.40671,99.681007,85.217567,175.55096,335.27667,90.333405,8,0,2,0.12861046,0.13270882,0.46666667,2.4403999,76.155678,15.490929,84.598915,25.385227,17.643185,3.185575,0,52.929554,113.21043,99.978043,11.14432,58.724319,76.155678,43.028412,29.060171,0,166.13998,15.490929,99.978043,124.29,0.36176345,5.9541965,3.6544888,9.53158,434.95767,583.27948,13.566921,0,0,0,275.37857,31.920755,81.401527,424.534,2600,46,148,0.065847933,0.19592257,0.1,0,0,1 443,O(C(=O)C(CO)c1ccccc1)C1CC2N(C(C1)CC2)C,Atropine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,-1,0,Chen,5/6,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,48.762238,1,0,0,1,3,0,6,0,44,1,4,21,16,61.931309,1.4075298,0,0,17,0,0,23,0,1,3,0,0,1.5370346,-2.7530971,-0.62799454,0.63815355,2.849443,-2.8045678,-0.55226636,0.65519249,2.8510504,-2.4950502,-0.47691587,0.76204294,3.1046994,29.997761,4,0.17391305,6,46,1,23,4,5,0.2173913,39,0,14.819627,12.44261,10.731687,11.53517,10.185872,7.7695618,5.8457718,6.8409014,3,3,0.70914108,11,0,-0.85983104,-0.39800873,0.075601153,2.8166623,-0.95956606,-0.33164153,0.11507585,2.8329852,-0.53000486,-0.23443507,0.18144052,3.0460963,15.879017,7.0507812,3.5045972,13.479567,5.9333119,2.9294422,3.8084989,4,1,1,0,2.402,-2.5027499,8.1820145,0,1,15,1,3,7,0,3.3829999,-3.3840001,1.7059321,-1.7059321,0.15951075,0.2309034,66.007324,53.979309,0,0,10.324173,14.708499,0,60.252483,61.274521,0,0,0,13.566921,10.271297,0.83170283,0.50059563,0.082091898,0.16829716,0.4994044,0.086205252,241.51364,145.36522,23.838217,48.870888,145.0193,25.032671,0.45454547,0.83333331,3.3829999,-3.3840001,0.19479752,0.2393617,0.66162896,0.30070913,0.082091898,0.33837107,0.69929087,0.25627917,192.1268,87.321274,23.838217,98.257721,203.06325,74.419502,6,0,3,0.19479752,0.2393617,1,1.9309,25.385227,10.869778,49.294689,20.926258,3.185575,32.897186,4.4107962,88.215919,75.473625,0,7.9955802,34.862103,28.509541,0,22.028957,0,163.68954,28.671722,32.897186,49.77,0.48250595,5.523562,3.2278235,8.482296,290.38452,408.06406,13.566921,0,0,0,224.50909,17.212255,27.133842,289.375,959,32,110,0.054671034,0.063588381,0.0,0,0,1 444,O(C(=O)C(NC(C(=O)N1C2C(CC1C(O)=O)CCC2)C)CCc1ccccc1)CC,Ramipril,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,I ,0,Rodgers,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,68.027374,0,0,2,3,5,0,6,0,62,3,8,30,20,91.508606,1.4759452,0,0,23,0,0,32,0,2,5,0,0,1.6142496,-2.6426816,-0.51664025,0.56701136,2.871866,-2.824156,-0.46329769,0.60462731,2.8950982,-2.3862631,-0.38618591,0.69447047,3.1220441,42.412624,10,0.3125,6,64,3,32,7,11,0.34375,55,0,21.672998,17.750671,14.72325,15.681434,14.417923,10.935428,8.2892942,9.3837767,5,5,0.72654754,13,0,-0.83630353,-0.38761577,0.061583024,2.9684207,-1.1550131,-0.33783969,0.10409941,2.9458413,-0.53625131,-0.21948355,0.16624223,3.1970472,24.638672,11.743802,6.2925091,20.26367,9.5897627,5.1124067,6.4774599,7,2,1,0,3.332,-3.69472,11.466311,0,1,15,1,3,9,0,5.244,-5.244,2.7102258,-2.7102258,0.10420109,0.12165625,84.188293,68.16246,11.764974,0,23.273705,29.416998,0,83.210464,69.97583,0,0,0,40.837654,10.271297,0.75350451,0.4851447,0.12136962,0.24649546,0.51485533,0.12512584,317.30203,204.29524,51.108952,103.79965,216.80643,52.690701,0.46153846,0.85714287,5.244,-5.244,0.12566742,0.17162472,0.66764843,0.27212432,0.12136962,0.33235157,0.72787565,0.21098195,281.14789,114.59201,51.108952,139.9538,306.50967,88.844849,7,0,3,0.12566742,0.17162472,0.30000001,2.3831699,18.01075,23.874025,98.514412,46.311485,7.5963712,18.868406,0,88.215919,94.342026,66.652031,11.17975,82.58654,3.1243138,47.806774,19.113449,0,201.42636,41.675972,66.652031,95.940002,0.37005648,6,3.5583222,9.5446815,421.10168,573.28387,27.133842,0,0,0,285.9841,44.870285,59.95026,416.51801,2546,45,152,0.14994951,0.88043177,0.2,0,1,1 445,O(C(=O)C(NC(C(=O)N1C2C(CC1C(O)=O)CCCC2)C)CCC)CC,Perindopril,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,60.987377,0,0,2,3,5,0,0,0,58,3,8,26,16,85.442635,1.4731488,0,0,19,0,0,32,0,2,5,0,0,2.0671573,-2.7866743,-0.48160702,0.47223666,2.8589725,-2.8299878,-0.44725421,0.47546515,2.89217,-2.5370631,-0.31283572,0.56780517,3.1095545,42.412624,9,0.33333334,0,59,3,27,8,10,0.37037036,56,0,19.26722,16.071026,13.043606,13.275657,12.400285,9.8782978,7.2321639,7.3661385,5,5,0.72653186,12,0,-0.83484411,-0.38497248,0.041548297,2.9843237,-1.1549829,-0.32282159,0.048683446,2.969347,-0.53075629,-0.22234376,0.12415292,3.2071698,22.29081,10.518627,5.5177011,19.583042,9.1906738,4.8023586,6.9223595,7,2,1,0,2.8529999,-3.223,9.8800392,0,1,10,1,2,9,0,4.3499999,-4.3499999,2.5117919,-2.5117919,0.11243308,0.13126722,105.51523,46.835529,11.764974,0,23.273705,29.416998,0,72.300606,44.851616,0,0,0,40.837654,10.271297,0.73043787,0.43696529,0.13272721,0.26956216,0.56303471,0.13683493,281.26794,168.26117,51.108952,103.79965,216.80643,52.690701,0.5,1,4.3499999,-4.3499999,0.15149425,0.20689656,0.63654745,0.13272721,0.13272721,0.36345255,0.86727279,0.23072533,245.1138,51.108952,51.108952,139.9538,333.95865,88.844849,6,0,2,0.15149425,0.20689656,0.57692307,1.9406,18.01075,23.874025,98.514412,46.311485,4.4107962,0,0,0,132.07884,99.978043,9.6559496,82.58654,3.1243138,47.806774,15.927875,0,132.07884,41.675972,99.978043,95.940002,0.40176207,5.7548876,3.3564832,9.1329441,385.0676,507.16837,27.133842,0,0,0,249.95003,44.870285,59.95026,368.474,1665,41,128,0.24676421,0.32202259,0.0,0,0,1 446,O(C(=O)C(NC(C(=O)N1C2C(CC1C(O)=O)CCCC2)C)CCc1ccccc1)CC,Trandolapril,,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,I ,0,Rodgers,,,,1/4,Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,71.120964,0,0,2,3,5,0,6,0,65,3,8,31,21,94.831429,1.458945,0,0,24,0,0,34,0,2,5,0,0,1.6302482,-2.7866132,-0.51750404,0.56582022,2.8589587,-2.8314095,-0.46450403,0.60212022,2.892163,-2.5370257,-0.3866173,0.69278127,3.1095362,44.599037,10,0.30303031,6,67,3,33,7,11,0.33333334,58,0,22.380104,18.457777,15.430357,16.38854,14.917923,11.435428,8.7892942,9.8837767,5,5,0.72032052,14,0,-0.83482969,-0.38834742,0.061767101,3.0140362,-1.1550145,-0.3341293,0.10638034,3.0014458,-0.53065032,-0.22032878,0.16666397,3.2414842,25.619835,12.459259,6.7566791,21.211309,10.246913,5.5299063,7.0113044,7,2,1,0,3.7739999,-4.20994,11.934381,0,1,16,1,3,10,0,5.244,-5.244,2.7632825,-2.7632825,0.10220037,0.11932038,92.71907,68.16246,11.764974,0,23.273705,29.416998,0,83.210464,78.677147,0,0,0,40.837654,10.271297,0.76319492,0.48592323,0.11659825,0.23680507,0.51407677,0.12020681,334.53412,212.99655,51.108952,103.79965,225.3372,52.690701,0.5,1,5.244,-5.244,0.12566742,0.17162472,0.68071407,0.26142639,0.11659825,0.31928593,0.73857361,0.20268768,298.37997,114.59201,51.108952,139.9538,323.74176,88.844849,7,0,3,0.12566742,0.17162472,0.67741936,2.7732699,18.01075,23.874025,98.514412,46.311485,7.5963712,18.868406,0,88.215919,113.21043,66.652031,11.64145,82.58654,3.1243138,47.806774,19.113449,0,220.29475,41.675972,66.652031,95.940002,0.36097246,6.044394,3.5939791,9.6405535,438.33377,597.71307,27.133842,0,0,0,301.7926,44.870285,59.95026,430.54498,2772,48,156,0.13173304,0.89480716,0.4,0,0,0 447,O(C(=O)C(NC(C(=O)N1CCCC1C(O)=O)C)CCc1ccccc1)CC,Enalapril,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,moderate hepatotoxic,1,LiuZ_OBrien,,,I ,0,Rodgers,0,1,Chen,6/7,Zhu. Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers Chen,Positive,1,60.080204,0,0,2,3,5,0,6,0,55,3,8,27,17,83.320641,1.5149208,0,0,20,0,0,28,0,2,5,0,0,1.9121425,-2.6338263,-0.51628423,0.57935011,2.7339659,-2.8199015,-0.46874148,0.55930251,2.6894314,-2.3801324,-0.38978475,0.7115953,2.9823484,38.039795,10,0.35714287,6,56,3,28,7,11,0.39285713,47,0,19.81119,15.888864,12.861443,13.819627,12.934759,9.4353781,6.731216,7.8256984,3,3,0.73255211,13,0,-0.83770448,-0.39002725,0.060489852,2.7882464,-1.1549973,-0.34023023,0.078469209,2.7480187,-0.52482224,-0.21605732,0.1607468,3.0202456,23.280613,11.869978,7.0775046,18.709242,9.4540014,5.5994959,6.5510077,7,2,1,0,2.392,-3.06601,10.292163,0,1,11,1,2,10,0,5.244,-5.244,2.6001992,-2.6001992,0.10860244,0.12680419,81.438499,63.897076,11.764974,0,23.273705,29.416998,0,74.509148,61.274521,0,0,0,40.837654,10.271297,0.73833156,0.47113743,0.12884051,0.26166844,0.5288626,0.13282794,292.88422,186.89262,51.108952,103.79965,209.79124,52.690701,0.46153846,0.85714287,5.244,-5.244,0.12566742,0.17162472,0.62186474,0.28887489,0.12884051,0.37813526,0.71112514,0.24929477,246.6837,114.59201,51.108952,150.00017,282.09186,98.891212,7,0,2,0.12566742,0.17162472,0.62962961,1.60457,18.01075,23.874025,94.53244,64.75106,3.185575,18.868406,0,88.215919,56.605217,66.652031,10.01525,82.58654,3.1243138,43.395977,15.131481,0,163.68954,60.115547,66.652031,95.940002,0.39086518,5.8073549,3.5148313,9.2342472,396.68387,513.89246,27.133842,0,0,0,265.75851,44.870285,59.95026,376.453,1982,38,130,0.05641057,0.76943195,0.1,0,0,1 448,O(C(=O)C(NC(C(=O)N1Cc2c(CC1C(O)=O)cccc2)C)CCc1ccccc1)CC,Quinapril,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,5/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,70.213791,0,0,2,3,5,0,12,0,62,3,8,32,22,92.247406,1.4878614,0,0,25,0,0,30,0,2,5,0,0,1.61268,-2.6651802,-0.52476841,0.58691519,2.6696117,-2.828521,-0.4580406,0.63929456,2.6036787,-2.4023335,-0.39733952,0.72012782,2.9252439,40.226212,10,0.29411766,12,64,3,34,7,11,0.32352942,49,0,23.087212,18.491158,15.463737,17.095648,15.401086,10.969835,8.2656727,10.292025,3,3,0.72550803,15,0,-0.82246977,-0.38718373,0.06158768,2.8628545,-1.1549653,-0.32407585,0.11834808,2.8489535,-0.51983047,-0.20995764,0.16422886,3.108444,26.602076,13.185255,7.4978456,20.448656,10.043689,5.6748672,6.4181237,7,2,1,0,3.5539999,-4.4654002,12.324724,0,1,17,1,3,10,0,6.132,-6.132,2.843797,-2.843797,0.099417366,0.11593942,73.07827,89.489388,11.764974,0,23.273705,29.416998,0,61.523602,110.29414,0,0,0,40.837654,10.271297,0.76930851,0.49544767,0.11358806,0.23069151,0.50455236,0.11710346,346.15036,222.92668,51.108952,103.79965,227.02333,52.690701,0.46666667,0.875,6.132,-6.132,0.10746901,0.14677104,0.66662925,0.3734386,0.11358806,0.33337072,0.6265614,0.21978267,299.94986,168.0287,51.108952,150.00017,281.92133,98.891212,8,0,3,0.10746901,0.14677104,0.6875,2.8334401,18.01075,23.874025,94.53244,46.311485,9.5567245,37.736813,0,158.78867,18.868406,85.091606,12.01065,82.58654,3.1243138,43.395977,21.50263,0,233.83345,41.675972,66.652031,95.940002,0.35236704,6.0874629,3.6662519,9.728898,449.95001,604.43713,27.133842,0,0,0,317.60107,44.870285,59.95026,438.52399,3064,50,160,0.1218304,0.89577204,0.7,0,0,1 449,O(C(=O)C(O)(C1CCCCC1)c1ccccc1)CC#CCN(CC)CC,Oxybutynin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,0/6,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,62.896584,0,0,2,3,3,0,6,0,57,1,4,26,21,76.032265,1.3338994,0,0,22,0,0,31,0,1,3,0,0,1.8723011,-2.7979662,-0.47862205,0.4465698,2.7804563,-2.6923892,-0.40203729,0.51628226,2.8967831,-2.5559909,-0.22594847,0.70568216,3.0179532,38.743416,9,0.33333334,6,58,1,27,6,10,0.37037036,50,1,18.830215,16.038986,14.328063,15.545759,12.623575,9.7563896,7.8871756,9.4132318,1,1,0.67159915,13,0,-0.84782517,-0.37243715,0.027316073,2.8158793,-0.95390803,-0.27577272,0.083936237,2.8935184,-0.52965534,-0.15613766,0.1710455,3.0478015,22.29081,11.755102,6.2608695,18.51314,9.6862268,5.1299276,6.8970175,4,1,1,0,4.79,-5.2189898,10.585919,0,1,13,1,2,11,1,3.7839999,-3.7839999,2.0478394,-2.0478394,0.14642157,0.18255416,89.573105,51.580799,14.951293,0,10.324173,14.708499,0,45.995815,156.4908,0,0,0,16.070677,7.7675405,0.88006043,0.55544919,0.058504045,0.11993954,0.44455078,0.061435491,358.59183,226.32483,23.838217,48.870888,181.13786,25.032671,0.46153846,0.85714287,3.7839999,-3.7839999,0.17415434,0.2140592,0.7462365,0.29189977,0.058504045,0.2537635,0.70810026,0.19525944,304.06354,118.93826,23.838217,103.39915,288.52444,79.560936,7,0,2,0.17415434,0.2140592,1,3.654408,25.385227,10.869778,34.862103,110.30614,7.5963712,0,0,88.215919,94.342026,66.652031,10.35538,34.862103,28.509541,4.4107962,37.246723,0,182.55795,83.990456,66.652031,49.77,0.40176207,5.7548876,3.5556591,9.0971508,407.46271,532.30261,13.566921,0,0,0,335.89291,17.212255,27.133842,357.49399,1833,40,124,0.20405242,0.52528214,0.7,0,0,0 450,O(C(=O)C(OCCC)(c1ccccc1)c1ccccc1)C1CCN(CC1)C,Propiverine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,63.322998,0,0,2,3,3,0,12,0,56,0,3,27,22,75.533615,1.3488145,0,0,23,0,0,29,0,1,3,0,0,1.8053297,-2.7632363,-0.58219945,0.62367064,2.7136338,-2.8128819,-0.49974763,0.68344069,2.6873057,-2.5053883,-0.4283188,0.76719654,2.9608791,38.473003,7,0.24137931,12,58,1,29,6,8,0.27586207,45,0,19.114674,16.265451,14.593493,16.12311,13.163869,9.8113899,7.5949707,9.5226221,0,0,0.68170518,11,0,-0.85921943,-0.37606421,0.065294124,2.8381174,-0.95320892,-0.26386139,0.138243,2.8933918,-0.52547944,-0.20508878,0.18149824,3.0851059,21.702734,10.683761,5.3314347,17.419827,8.498353,4.2125082,5.4829564,4,0,1,0,4.9767399,-4.6564002,10.91683,0,1,18,1,3,9,0,4.1570001,-4.158,1.9565369,-1.9565369,0.15530674,0.18107572,109.58212,60.354946,0,0,0,0,14.708499,53.759708,141.29672,0,0,0,13.566921,5.0075121,0.91643256,0.5363884,0.04663704,0.083567418,0.4636116,0.036930379,364.9935,213.63086,18.574432,33.282932,184.64557,14.708499,0.45454547,0.83333331,4.1570001,-4.158,0.15852779,0.19480519,0.74198198,0.36542597,0.04663704,0.25801802,0.634574,0.21138097,295.51392,145.54056,18.574432,102.76249,252.73587,84.188057,6,0,3,0.15852779,0.19480519,1,4.3056998,0,10.869778,52.330643,57.805416,6.37115,32.897186,0,176.43184,56.605217,33.326015,10.6635,45.861992,3.1243138,0,12.839799,0,233.03706,65.55088,66.223206,38.77,0.40063059,5.8579812,3.2321022,9.2679319,398.27643,539.07318,16.070677,0,0,0,344.35144,17.212255,16.070677,367.48898,1714,44,136,0.10270243,0.19986002,0.1,0,0,1 451,O(C(=O)C)C1CCC2C3C(C4CC[C@@](OC(=O)C)(C#C)[C@]4(CC3)C)CCC2=C1,Ethynodiol Diacetate,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,66.785378,0,0,2,2,2,0,0,0,60,0,2,28,22,76.374336,1.2729056,0,0,24,0,0,32,0,0,4,0,0,1.4935424,-2.9322979,-0.4977226,0.52830786,2.9583266,-2.8549547,-0.4270702,0.56704211,3.0265865,-2.6783357,-0.36659122,0.65387684,3.2054956,40.730625,2,0.064516127,0,63,3,31,2,5,0.16129032,59,1,20.104084,17.331299,15.698306,16.689871,13.293461,10.846258,9.5899353,10.560462,7,5,0.69837421,14,0,-0.79362041,-0.38719267,0.023227332,3.2989895,-0.855349,-0.29274443,0.049404081,3.377079,-0.53792942,-0.2138187,0.12728286,3.5259688,21.240376,7.921875,3.5496745,18.350763,6.8052573,3.0369949,4.4600596,4,0,1,0,4.5219998,-5.8895998,10.787339,0,1,21,1,4,3,0,2.941,-2.941,1.9009826,-1.9009826,0.13701019,0.16199207,161.19154,13.4357,4.2653861,0,0,29.416998,0,69.610504,49.019615,25.854858,0,0,29.637598,2.503756,0.84008157,0.458846,0.083497927,0.15991843,0.54115397,0.076420501,323.37762,176.62633,32.141354,61.558353,208.30963,29.416998,0.5,1,2.941,-2.941,0.22407344,0.19381163,0.78976578,0.22930606,0.12107155,0.21023425,0.77069396,0.089162692,304.00925,88.26815,46.604797,80.926727,296.66782,34.321926,7,0,4,0.22407344,0.19381163,0.21428572,4.4259081,0,15.490929,76.192856,17.030573,49.131367,3.185575,0,17.643185,150.94725,99.978043,10.597,69.724205,0,17.643185,26.684797,0,168.59042,46.979111,99.978043,52.599998,0.39893496,5.9541965,3.5042555,9.3058405,384.93597,550.58734,27.133842,0,0,0,295.21997,34.424511,27.133842,384.51599,1979,55,158,0.10955395,0.34370866,0.5,1,0,1 452,O(C(=O)C)CC(CCn1c2nc(ncc2nc1)N)COC(=O)C,Famciclovir,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,I ,0,Rodgers,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,46.017067,0,0,2,4,5,0,9,0,42,1,6,23,9,72.854103,1.7346214,0,0,14,0,0,19,0,5,4,0,0,1.7930441,-2.6471817,-0.36069119,0.4265748,2.6538832,-2.6629729,-0.34446013,0.46371666,2.6754904,-2.4208367,-0.19262451,0.64669573,2.8777711,31.798933,7,0.29166666,10,43,2,24,5,9,0.375,31,0,16.819626,13.059676,9.0604782,9.7067423,10.952397,7.1548004,3.2634201,3.621027,0,0,0.789873,11,0,-0.83351308,-0.41457367,0.002551154,2.5770175,-1.3351556,-0.31064606,0.077237435,2.6064348,-0.52811116,-0.16944146,0.14595027,2.8136518,19.326389,9.4746094,6.4280496,14.369113,6.941874,4.6575303,4.3368945,9,2,1,0,0.11806,-2.79773,8.3026142,1,1,10,1,2,7,1,4.6529999,-4.652,2.4281969,-2.4281969,0.10668404,0.12974611,97.606926,89.212357,28.202963,11.190562,15.681574,29.416998,0,8.701313,0,0,5.6825762,11.365152,33.784962,5.0075121,0.71637523,0.19217198,0.14934403,0.28362477,0.80782801,0.13428073,240.59669,64.541512,50.157627,95.256195,271.31137,45.098572,0.45454547,0.83333331,4.6529999,-4.652,0.15473887,0.19346517,0.49986658,0.16626386,0.16626386,0.50013345,0.83373612,0.33386958,167.88164,55.840202,55.840202,167.97127,280.0127,112.13106,6,0,2,0.15473887,0.19346517,1,0.80739999,32.897186,67.746613,69.724205,41.852516,4.4107962,0,0,37.859333,18.868406,86.9907,8.13134,69.724205,52.25568,4.4107962,0,5.7585392,104.20506,57.343445,66.652031,122.22,0.43892586,5.5849624,3.3848948,8.7542715,335.85291,406.82108,44.181568,0,0,17.742489,168.24945,86.087166,61.924061,321.33701,1328,29,112,0.082228087,0.066539675,0.0,0,0,1 453,O(C(=O)C)c1c(C)c(C)c(OCC(O)CNC(C)C)cc1C,Metipranolol ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,52.231411,0,0,2,3,4,0,6,0,49,2,6,22,16,69.251953,1.4133052,0,0,17,0,0,27,0,1,4,0,0,2.4632449,-2.6560574,-0.37776855,0.2361847,2.599066,-2.8164139,-0.32868382,0.34500042,2.550354,-2.3947034,-0.1047909,0.48696622,2.8459222,34.966591,7,0.31818181,6,49,1,22,7,8,0.36363637,42,0,16.861443,14.318223,12.146264,12.740123,10.218122,7.5541463,5.5485473,6.430428,1,1,0.69544774,13,0,-0.84582275,-0.35461172,-0.100888,2.6104889,-1.1534564,-0.35681215,-0.029916946,2.6873691,-0.5216713,-0.15992521,0.049408685,2.8609962,20.045454,9.333333,6.5743942,17.151218,7.9229898,5.5490985,6.1767697,5,2,1,0,2.5569999,-2.4890101,8.6964893,0,1,6,1,1,7,0,3.326,-3.3269999,1.8670346,-1.8670346,0.14140691,0.20794345,124.65907,53.834805,8.6190128,0,10.324173,14.708499,0,112.61891,0,0,0,0,16.070677,10.408187,0.85334516,0.39601541,0.0753861,0.14665484,0.60398459,0.071268745,299.73181,139.09778,26.478865,51.511536,212.14555,25.032671,0.46153846,0.85714287,3.326,-3.3269999,0.1981359,0.27051398,0.72575974,0.1291395,0.0753861,0.27424026,0.87086052,0.19885415,254.91827,45.359386,26.478865,96.325058,305.88394,69.846191,7,0,1,0.1981359,0.27051398,1,2.2748599,65.395752,7.7454643,34.312836,39.365837,9.5567245,0,0,17.643185,0,210.44295,8.6602497,23.862217,47.385002,18.01075,30.4942,0,17.643185,47.111301,199.95609,67.790001,0.43949699,5.4594316,3.4671488,8.5970058,351.24335,444.90186,16.070677,0,0,0,273.3179,17.212255,35.320175,309.40601,1191,31,104,0.077836283,0.093431145,0.0,0,0,0 454,O(C(=O)C)c1c2c(cc(c1)C(O)=O)C(=O)c1c(C2=O)c(OC(=O)C)ccc1,Diacerein,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,47.857517,0,0,2,3,6,0,12,0,39,2,8,27,14,58.400513,1.497449,0,0,19,0,0,12,0,0,8,0,0,1.9017117,-2.2960491,-0.58235651,0.61921054,2.3981094,-2.308635,-0.4936046,0.67013788,2.4420485,-2.0036044,-0.39249802,0.7652874,2.698931,21.740484,3,0.10344828,12,41,5,29,2,5,0.1724138,24,0,19.877951,14.191703,10.886751,12.463737,12.701285,7.7094417,5.6487174,7.6041903,0,0,0.84338105,11,0,-0.72793895,-0.49728328,0.093032449,2.5700135,-0.91190547,-0.40995863,0.12986082,2.6300814,-0.46953854,-0.23272553,0.23537391,2.8582504,21.702734,8.7885342,4.4518433,14.980109,5.972137,2.990135,3.3134542,8,1,1,0,2.5769999,-4.56144,9.0949068,0,1,16,1,3,3,0,4.7140002,-4.7140002,2.4377401,-2.4377401,0.11951111,0.13434105,69.713287,42.661049,0,16.917038,10.324173,44.125496,0,36.764713,24.509808,0,0,0,72.842117,7.7675405,0.58523077,0.43572846,0.24755348,0.41476923,0.56427157,0.16721576,190.5659,141.88417,80.609657,135.05933,183.74104,54.449669,0.45454547,0.83333331,4.7140002,-4.7140002,0.13979635,0.13788715,0.53327829,0.43572846,0.24755348,0.46672171,0.56427157,0.21916825,173.64886,141.88417,80.609657,151.97636,183.74104,71.366707,6,1,3,0.13979635,0.13788715,1,2.0107999,21.999775,34.611614,47.724434,25.385227,87.514526,0,0,88.215919,0,77.138885,8.9326296,119.31108,21.999775,25.385227,26.41473,0,88.215919,34.611614,66.652031,124.04,0.40063059,5.8579812,3.2085834,9.2629204,325.62521,436.6911,54.267685,0,0,0,165.81911,66.050049,81.401527,368.297,1652,49,144,0.031447306,0.19597553,0.0,0,0,1 455,O(C(=O)C)c1cc(C(C)C)c(OCCN(C)C)cc1C,Moxisylyte,1,Zhu Calibration,1,Fourches,,,,,,,,,no hepatotoxic,0,LiuZ_OBrien,,,,,,1,1,Chen,3/4,Zhu Fourches LiuZ_OBrien Chen,Positive,1,48.335827,1,0,0,1,3,0,6,0,45,0,3,20,15,62.282097,1.3840466,0,0,16,0,0,25,0,1,3,0,0,2.5785463,-2.6005487,-0.11497869,0.049186405,2.5191061,-2.7043948,-0.046182454,0.123,2.6641147,-2.325455,0.1057,0.15311296,2.7867727,34.100174,6,0.30000001,6,45,1,20,5,7,0.34999999,38,0,15.284093,13.318223,11.646264,12.292529,9.3074379,6.9139028,4.5980763,5.4423943,0,0,0.67553872,11,0,-0.85879505,-0.32930696,-0.1108136,2.5877464,-0.96183616,-0.23720101,-0.037,2.7069933,-0.52100194,-0.074511319,-0.051955849,2.8461823,18.049999,8.4444447,6.1199999,15.189279,7.0373831,5.0640883,5.3446388,4,0,1,0,3.1830001,-3.0380499,8.0978432,0,1,6,1,1,6,0,2.562,-2.563,1.4718304,-1.4718304,0.17937101,0.23313989,121.51311,48.929874,0,0,0,14.708499,0,94.151939,37.495354,0,0,0,16.070677,2.503756,0.9007585,0.44792405,0.055384368,0.099241473,0.55207592,0.043857109,302.09027,150.22173,18.574432,33.282932,185.15149,14.708499,0.45454547,0.83333331,2.562,-2.563,0.25722092,0.3160359,0.67825717,0.14163719,0.055384368,0.32174283,0.85836279,0.26635846,227.46928,47.50132,18.574432,107.90393,287.87189,89.329498,6,0,1,0.25722092,0.3160359,1,2.9841199,21.999775,10.869778,23.862217,39.365837,6.37115,65.794373,4.4107962,35.286369,0,143.79091,8.0626001,23.862217,25.12409,0,21.268803,0,35.286369,47.111301,199.09843,38.77,0.4689956,5.321928,3.2245538,8.3475466,335.37323,413.56622,16.070677,0,0,0,282.95035,17.212255,16.070677,279.38,865,27,94,0.27276248,0.078098483,0.1,0,0,1 456,O(C(=O)C)c1ccc(cc1)C(=C1CCCCC1)c1ccc(OC(=O)C)cc1,Cyclofenil,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,59.691032,0,0,2,3,2,0,12,0,51,0,2,27,21,67.212669,1.3178954,0,0,23,0,0,24,0,0,4,0,0,1.5907785,-2.7151518,-0.64202303,0.70383126,2.6541622,-2.5443919,-0.53807992,0.78404272,2.8244648,-2.4537005,-0.49918815,0.85431087,2.9203088,31.984968,4,0.13793103,12,53,3,29,2,6,0.20689656,38,0,19.225405,15.78733,14.154336,15.811191,13.024878,9.3245859,8.0998411,10.237184,0,0,0.70566911,14,0,-0.79040688,-0.43955532,0.083032511,2.7214251,-0.9111771,-0.30752316,0.16101724,2.8750467,-0.52439386,-0.21605732,0.19305076,2.9995039,21.702734,10.683761,6.5,16.250753,7.9042826,4.7661114,4.7574277,4,0,1,1,5.4920001,-6.7570701,10.605726,0,1,19,1,3,6,1,3.1359999,-3.1370001,1.7338856,-1.7338856,0.15225673,0.16029222,105.74153,51.040127,0,0,0,29.416998,0,90.450485,59.92947,0,0,0,32.141354,0,0.83304852,0.49501336,0.087170094,0.16695151,0.50498664,0.079781406,307.16162,182.52132,32.141354,61.558353,186.19865,29.416998,0.5,1,3.1359999,-3.1370001,0.2101403,0.18170226,0.82705873,0.36504033,0.09315984,0.17294125,0.63495964,0.079781406,304.95306,134.59767,34.349895,63.766891,234.1223,29.416998,7,0,3,0.2101403,0.18170226,0.2962963,5.1204901,21.999775,15.490929,47.724434,3.185575,6.37115,3.185575,0,141.14548,94.342026,77.138885,10.3547,47.724434,21.999775,3.185575,20.043581,0,235.4875,15.490929,66.652031,52.599998,0.40063059,5.8579812,3.5467377,9.2186451,368.71997,516.44739,27.133842,0,0,0,290.07852,34.424511,27.133842,364.44098,1954,39,136,0.090164401,0.038258482,0.8,0,0,1 457,O(C(=O)C)c1ccc(cc1)C(c1ccc(OC(=O)C)cc1)c1ncccc1,Bisacodyl,0,Zhu LD,,,,,,,,,,,no hepatotoxic,0,LiuZ_OBrien,,,,,,,,,0/2,Zhu LiuZ_OBrien,Negative,0,55.697067,0,0,2,3,3,0,18,0,46,0,3,27,20,67.265732,1.4622985,0,0,22,0,0,19,0,1,4,0,0,1.5910758,-2.4018054,-0.6427654,0.70314372,2.4006555,-2.2827353,-0.53807992,0.80591482,2.5372863,-2.1042688,-0.49986199,0.85431087,2.6989443,27.838934,5,0.1724138,18,48,2,29,2,7,0.24137931,28,0,19.225405,15.08576,13.005553,15.104083,13.024878,8.5039854,6.7974348,9.3289356,0,0,0.72925746,14,0,-0.74885947,-0.45120338,0.082634434,2.5899374,-0.9111771,-0.33462244,0.16445385,2.7301528,-0.46925873,-0.21605732,0.19305076,2.8822894,21.702734,10.683761,6.5,15.135182,7.3385582,4.4145684,4.113719,5,0,1,0,4.1939998,-4.4320898,10.436943,0,1,18,1,3,5,0,4.1599998,-4.1620002,1.8980073,-1.8980073,0.139091,0.1464318,84.098976,74.801224,0,0,0,29.416998,0,77.946503,61.274521,0,0,0,37.823929,0,0.81596088,0.48457387,0.10352449,0.18403912,0.5154261,0.080514632,298.12122,177.04495,37.823929,67.240929,188.3172,29.416998,0.5,1,4.1599998,-4.1620002,0.15841345,0.14896685,0.81596088,0.48457387,0.10352449,0.18403912,0.5154261,0.080514632,298.12122,177.04495,37.823929,67.240929,188.3172,29.416998,7,0,3,0.15841345,0.14896685,1,4.1124001,21.999775,32.276459,47.724434,0,9.1278973,0,4.4107962,211.28938,0,77.138885,10.0684,47.724434,38.785305,0,24.025549,0,211.28938,15.490929,66.652031,65.489998,0.40063059,5.8579812,3.5467377,9.2186451,365.36215,495.56845,32.816418,0,0,0,283.25204,34.424511,32.816418,361.397,1954,39,136,0.047618292,0.058738772,0.7,0,0,0 458,O(C(=O)C)c1ccc(cc1)C1(c2c(N(C(=O)C)C1=O)cccc2)c1ccc(OC(=O)C)cc1,Triacetyldiphenolisatin,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,65.674652,0,0,3,4,4,0,18,0,54,0,4,33,22,80.804054,1.4963713,0,0,26,0,0,21,0,1,6,0,0,1.6218929,-2.3924472,-0.62499017,0.63451833,2.5808103,-2.4858081,-0.53807992,0.7224831,2.5762079,-2.1056385,-0.43871763,0.79975355,2.8782623,32.601349,5,0.1388889,18,57,4,36,2,7,0.19444445,35,0,23.750347,18.324907,15.428204,17.758783,15.744962,10.273898,7.9700847,10.802567,0,0,0.75895607,14,0,-0.76734024,-0.470716,0.069456093,2.8350286,-1.0102493,-0.3783519,0.13544784,2.9150288,-0.46925873,-0.21605732,0.19305076,3.1300483,26.074074,10.947668,5.1199999,18.087572,7.5004663,3.4760947,4.1110673,7,0,1,0,4.9429998,-6.0514798,12.222401,0,1,22,1,4,4,0,5.2119999,-5.2129998,2.4795039,-2.4795039,0.1064712,0.11209042,96.84005,74.801224,0,0,12.949531,42.366531,0,65.691597,85.784325,0,0,0,59.275196,0,0.73820186,0.48148745,0.13542163,0.26179814,0.51851255,0.12637649,323.11719,210.75113,59.275196,114.59126,226.95734,55.316059,0.5,1,5.2119999,-5.2129998,0.12643899,0.10934203,0.73820186,0.48653314,0.13542163,0.26179814,0.51346689,0.12637649,323.11719,212.95966,59.275196,114.59126,224.74879,55.316059,7,0,4,0.12643899,0.10934203,1,3.7646999,25.12409,26.008495,95.448868,0,9.5567245,0,0,211.71822,0,113.22165,11.9993,95.448868,21.999775,3.1243138,20.043581,2.7567475,211.71822,26.008495,99.978043,89.980003,0.3512581,6.1699252,3.4996679,9.8303852,437.70847,584.29602,54.267685,0,0,0,308.16949,60.323574,54.267685,443.45499,2934,61,178,0.0769291,0.16373716,0.9,2,2,1 459,O(C(=O)C)c1ccccc1C(O)=O,Aspirin,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,NA ,,Rodgers,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers(NA),Positive,1,24.382343,1,1,0,0,3,0,6,0,21,2,5,13,7,31.709341,1.5099686,0,0,9,0,0,8,0,0,4,0,0,2.49418,-2.2133482,-0.57328659,0.62576175,2.2711868,-2.2402911,-0.48950425,0.69346023,2.3465269,-1.9510976,-0.41536057,0.76495075,2.5393803,12.577656,2,0.15384616,6,21,2,13,2,3,0.23076923,13,0,9.8449354,6.9813595,5.309401,6.1378284,6.1090608,3.6174536,2.5773504,3.5605135,0,0,0.80536437,6,0,-0.73584712,-0.4767794,0.092480101,2.105859,-0.91146767,-0.37750769,0.1547067,2.202374,-0.46900868,-0.22098018,0.19761133,2.3811011,11.076923,5.0242214,3.3240998,7.7547617,3.4007666,2.1859078,2.0286257,4,1,1,0,1.5140001,-1.7078,4.6092925,0,1,6,1,1,2,0,2.622,-2.622,1.3255686,-1.3255686,0.2216091,0.24700858,31.543835,27.728603,0,0,10.324173,29.416998,0,24.509808,24.509808,0,0,0,29.637598,7.7675405,0.58397871,0.4660565,0.20171197,0.41602129,0.53394353,0.21430933,108.29205,86.424751,37.40514,77.146309,99.013611,39.741173,0.5,1,2.622,-2.622,0.25133485,0.24790236,0.58397871,0.4660565,0.20171197,0.41602129,0.53394353,0.21430933,108.29205,86.424751,37.40514,77.146309,99.013611,39.741173,3,0,1,0.25133485,0.24790236,1,1.3101,10.999887,15.490929,23.862217,25.385227,27.047791,0,0,70.572739,0,38.569443,4.4710302,47.724434,10.999887,25.385227,8.4290028,0,70.572739,15.490929,33.326015,63.599998,0.6193822,4.7004399,2.5192552,7.1098199,185.43837,223.69873,13.566921,0,0,0,103.30949,31.920755,40.700764,180.159,246,16,60,0.099665135,0.016245894,0.0,0,0,1 460,O(C(=O)C1(CCCCC1)C1CCCCC1)CCN(CC)CC,Dicycloverine,0,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,59.481754,0,0,2,3,2,0,0,0,57,0,2,22,18,70.239204,1.2322667,0,0,19,0,0,35,0,1,2,0,0,1.9212195,-2.8794346,-0.13924688,0.049231708,2.8561091,-2.7942958,-0.068894401,0.123,2.9602206,-2.6345701,0.083902553,0.13752471,3.0999987,43.116245,7,0.30434781,0,58,1,23,6,8,0.34782609,57,0,15.838653,14.740556,13.476845,13.554195,10.725511,9.6220989,7.9764919,8.0151672,0,0,0.6447773,11,0,-0.85596728,-0.32606328,-0.1107683,3.0234876,-0.95872337,-0.2714718,-0.037,3.1013634,-0.53419828,-0.10153558,-0.054299999,3.2398312,18.340265,9.333333,4.75,17.577,8.9260702,4.5358019,7.1315241,3,0,1,0,4.4089999,-5.0813699,9.2287731,0,1,12,1,2,11,1,1.8099999,-1.8099999,1.5076708,-1.5076708,0.17821084,0.20793356,153.95006,23.482065,0,0,0,14.708499,0,61.189903,89.703232,0,0,0,13.566921,2.503756,0.91428906,0.46494499,0.044752099,0.085710935,0.53505498,0.040958833,328.32526,166.96382,16.070677,30.779177,192.14062,14.708499,0.45454547,0.83333331,1.8099999,-1.8099999,0.36408839,0.44751382,0.7624439,0.044752099,0.044752099,0.23755608,0.95524788,0.19280398,273.797,16.070677,16.070677,85.307442,343.03375,69.236763,6,0,2,0.36408839,0.44751382,1,4.4022002,0,10.869778,34.862103,76.244995,4.4107962,0,0,0,188.68405,66.652031,9.0839996,34.862103,3.1243138,4.4107962,0,0,188.68405,83.990456,66.652031,29.540001,0.4530769,5.523562,3.2746563,8.6277895,359.10443,480.0014,13.566921,0,0,0,302.06738,17.212255,13.566921,309.49399,1099,34,106,0.3075746,0.037774444,0.4,0,0,0 461,O(C(=O)C1(CCN(CC1)C)c1ccccc1)CC,Pethidine,0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,43.106651,1,0,0,1,2,0,6,0,39,0,2,18,14,53.288662,1.3663759,0,0,15,0,0,21,0,1,2,0,0,2.1082475,-2.7724082,-0.41290095,0.43691197,2.7496753,-2.8191762,-0.33786169,0.50580418,2.7271585,-2.5124621,-0.25607976,0.59701532,2.9998286,27.811346,3,0.15789473,6,40,1,19,3,4,0.21052632,33,0,13.010225,11.185995,9.9222851,10.725768,8.6875057,6.6014895,4.8248973,5.8080606,0,0,0.67841977,8,0,-0.85970235,-0.38193038,-0.037254579,2.7406855,-0.95345831,-0.26913419,0.028911043,2.7633562,-0.52052623,-0.1701543,0.10225876,2.9838064,14.409972,6.43787,3.1346939,11.878983,5.2424464,2.5295355,3.4597187,3,0,1,0,3.0350001,-2.3546801,7.3080988,0,1,12,1,2,5,0,2.7030001,-2.704,1.3121998,-1.3121998,0.20791364,0.23990685,59.715405,44.808994,0,0,0,14.708499,0,87.982185,61.274521,0,0,0,13.566921,2.503756,0.89183599,0.58099246,0.056475475,0.108164,0.41900754,0.051688518,253.7811,165.32738,16.070677,30.779177,119.23289,14.708499,0.5,1,2.7030001,-2.704,0.24380319,0.29955623,0.66490823,0.27956727,0.056475475,0.33509177,0.72043276,0.27861631,189.20647,79.553734,16.070677,95.353806,205.00655,79.283134,4,0,2,0.24380319,0.29955623,1,2.2131,0,10.869778,34.862103,57.805416,3.185575,32.897186,0,88.215919,37.736813,33.326015,7.1483998,34.862103,3.1243138,0,3.185575,0,125.95274,65.55088,66.223206,29.540001,0.52150291,5.2479277,2.8098955,8.0768576,284.56027,364.57959,13.566921,0,0,0,238.8334,17.212255,13.566921,247.338,568,29,90,0.039716199,0.066283263,0.0,0,0,0 462,O(C(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1)CC,Diphenoxylate,0,Zhu LD,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/3,Zhu LiuZ_Pfizer Ekins,Negative,0,77.941376,0,0,2,3,3,0,18,0,66,0,3,34,28,87.723297,1.3291408,0,0,30,0,0,32,0,2,2,0,0,1.4132288,-2.7916937,-0.58371198,0.63274097,2.7636526,-2.8382185,-0.48134845,0.73168617,2.7408397,-2.5301015,-0.43808031,0.78561783,3.0158865,40.496624,8,0.21621622,18,69,1,37,4,10,0.27027026,49,1,23.857313,19.820925,18.110001,20.572857,16.642962,12.119031,10.249818,13.225511,0,0,0.67671549,14,0,-0.85720557,-0.38958266,0.067191362,3.0009222,-0.95357555,-0.26569027,0.14903161,3.044189,-0.52083647,-0.19924568,0.1836745,3.2526844,27.046019,12.991926,6.123457,20.138866,9.5815248,4.4856167,5.6753249,4,0,1,1,6.9790001,-6.28021,13.840359,0,1,24,0,4,11,3,5.0469999,-5.0489998,2.147404,-2.147404,0.1270484,0.14659828,103.55776,107.76236,0,0,0,14.708499,0,51.477238,183.82356,0,17.742489,0,13.566921,2.503756,0.93783778,0.54350799,0.032456666,0.062162247,0.45649198,0.029705582,464.3634,269.11395,16.070677,30.779177,226.02863,14.708499,0.5,1,5.0469999,-5.0489998,0.13057262,0.16042781,0.75088096,0.45292479,0.068289757,0.24911903,0.54707521,0.18082927,371.79315,224.26234,33.813168,123.34944,270.88025,89.53627,7,0,4,0.13057262,0.16042781,0.32352942,5.483284,0,10.869778,34.862103,123.9061,9.5567245,0,0,264.64777,56.605217,33.326015,13.4321,34.862103,34.18367,0,26.158472,0,321.25299,83.990456,33.326015,53.330002,0.34317648,6.2094536,3.66117,9.8978443,495.14258,668.8158,31.30941,0,0,0,403.54398,37.511761,31.30941,452.59799,3508,60,176,0.14354041,0.5,0.8,0,1,0 463,O(C(=O)C1(CCN(CC1)CCc1ccc(N)cc1)c1ccccc1)CC,Anileridine HCl,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,61.194202,0,0,2,3,2,0,12,0,54,1,3,26,21,74.050491,1.3713053,0,0,22,0,0,28,0,2,2,0,0,1.5084159,-2.7868841,-0.58256537,0.63274175,2.7580881,-2.837127,-0.48134789,0.73168647,2.7334404,-2.5244746,-0.43808088,0.78561527,3.0103974,34.803795,6,0.21428572,12,56,1,28,3,7,0.25,43,0,18.407566,15.48696,13.6459,15.12311,12.636995,9.4340992,7.4998178,9.3493023,0,0,0.67960143,14,0,-0.85665441,-0.38430578,0.06633915,2.8720162,-1.3342881,-0.26721185,0.14764479,2.9024448,-0.52070045,-0.19901113,0.17291181,3.1200604,20.727041,9.9722996,5.2992001,16.13147,7.6781025,4.0487275,4.7638111,4,2,1,0,4.2389998,-3.9049301,10.56019,1,1,18,1,3,8,0,4.3470001,-4.348,1.8608633,-1.8608633,0.14661165,0.16917185,110.25732,61.870541,17.238026,0,0,14.708499,0,73.778503,85.784325,0,0,0,13.566921,9.1548758,0.9031204,0.47180116,0.058810059,0.096879572,0.52819884,0.038069513,348.92871,182.28462,22.721796,37.430294,204.07439,14.708499,0.5,1,4.3470001,-4.348,0.15159881,0.20699172,0.71737015,0.35571322,0.058810059,0.28262985,0.64428675,0.22381979,277.16241,137.43301,22.721796,109.19659,248.92599,86.474792,7,0,3,0.15159881,0.20699172,0.34615386,3.40817,32.897186,10.869778,34.862103,76.244995,6.37115,18.868406,0,158.78867,37.736813,36.082764,10.49854,34.862103,3.1243138,0,6.37115,2.7567475,248.29106,83.990456,33.326015,55.560001,0.41210872,5.8073549,3.5859535,9.0862322,386.35901,518.65399,13.566921,0,0,17.742489,313.18402,17.212255,31.30941,352.478,1822,41,132,0.047753431,0.47790587,0.2,0,0,0 464,O(C(=O)C1CCC(CC1)CN)c1ccc(cc1)CCC(O)=O,Cetraxate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.56424,0,0,2,3,4,0,6,0,45,3,7,22,15,65.604599,1.4578799,0,0,17,0,0,23,0,1,4,0,0,1.6349953,-2.802,-0.57354641,0.59732282,2.773639,-2.7861912,-0.49898523,0.66851681,2.8547225,-2.5569623,-0.44643465,0.72516066,3.0170684,28.315762,6,0.26086956,6,46,2,23,4,7,0.30434781,38,0,15.949383,12.663157,10.413849,11.242276,10.579719,7.8067422,6.3583908,7.3240647,0,0,0.72724122,15,0,-0.84033757,-0.42357844,0.067884669,2.6804037,-1.363409,-0.34863517,0.13174386,2.7497189,-0.52828443,-0.22295964,0.17665638,2.9116664,18.340265,9.333333,6.2040815,15.004827,7.558156,4.9868827,5.1549463,5,3,1,0,2.2980001,-2.12392,8.4756241,0,1,12,1,2,8,0,3.756,-3.756,1.9183657,-1.9183657,0.14086248,0.17267819,76.947487,25.520063,17.238026,0,10.324173,29.416998,0,83.417236,24.509808,0,0,0,29.637598,14.418659,0.73092699,0.48801747,0.14146437,0.26907304,0.51198256,0.12760866,227.63263,151.98331,44.056259,83.797432,159.44675,39.741173,0.46666667,0.875,3.756,-3.756,0.1754526,0.26357827,0.63321531,0.30595767,0.14146437,0.36678469,0.69404233,0.22532032,197.20227,95.284416,44.056259,114.22778,216.14565,70.171524,8,0,2,0.1754526,0.26357827,1,2.37427,43.897076,15.490929,47.724434,43.824806,12.007167,18.868406,0,70.572739,94.342026,5.2434282,8.2536201,47.724434,10.999887,34.206818,8.4290028,32.897186,183.78317,33.930508,0,89.620003,0.4530769,5.523562,3.6296687,8.5664854,311.43005,419.90741,13.566921,0,0,0,193.4686,31.920755,58.443253,305.37399,1282,29,106,0.046761584,0.10379211,0.0,0,0,0 465,O(C(=O)C1[C@]2(C3=N\C(=C/c4[nH]c(\C=C\5/N=C(C=c6[nH]c(=C3)c(C)c6CCC(OC)=O)C(CCC(O)=O)=C/5C)c(C=C)c4C)\C2=CC=C1C(OC)=O)C)C,Verteporfin,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,110.98131,0,0,4,6,7,0,10,0,95,4,11,53,35,145.99931,1.536835,0,0,41,0,0,42,0,4,8,0,0,1.3939852,-2.5774682,-0.52003032,0.44213137,2.6958132,-2.6130333,-0.46291453,0.46004319,2.6956265,-2.3368771,-0.34727636,0.6360094,2.954164,59.454693,9,0.15517241,10,100,14,58,3,12,0.20689656,76,0,38.352276,30.853714,25.654337,28.402531,25.261044,17.218895,12.447248,15.76224,2,1,0.74573016,17,0,-0.85470057,-0.4302384,-0.079025388,3.1794741,-1.2648059,-0.29253158,0.028950939,3.2209911,-0.50810993,-0.19593197,0.19886571,3.469296,42.601665,17.869204,8.3199997,31.519619,13.139384,6.0911999,7.8141208,12,3,0,2,6.152,-6.9509702,19.848146,0,1,34,0,5,13,5,8.4560003,-8.4589996,4.1585841,-4.1585841,0.069816366,0.085255131,213.18399,103.57515,0,17.238026,10.324173,58.833996,0,154.66418,59.065979,0,0,5.6825762,59.95026,15.55259,0.78462994,0.42247224,0.11629968,0.21537009,0.57752776,0.099070407,547.72736,294.91559,81.185425,150.3436,403.15533,69.158173,0.41176471,0.69999999,8.4560003,-8.4589996,0.083491012,0.076841235,0.601758,0.3344413,0.14785448,0.39824203,0.6655587,0.25038755,420.06976,233.46376,103.21291,278.00119,464.60718,174.78827,10,0,6,0.083491012,0.076841235,0.18867925,4.59021,3.0630529,36.49535,162.01959,25.385227,22.666592,176.84686,0,35.286369,144.82114,165.40485,20.185619,128.44853,33.57106,66.430138,36.511589,0,110.75999,124.71127,271.55646,172.5,0.24820232,6.8579812,3.7941773,11.238918,698.07092,963.89685,52.065914,0,0,11.365152,487.98514,79.74437,90.564911,718.80701,9832,102,290,0.43846568,0.93387979,1.0,4,4,0 466,O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1ccccc1[N+](=O)[O-])C,Nifedipine,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,0,1,Chen,5/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,48.934273,0,0,1,2,2,0,6,0,43,1,3,25,16,71.274094,1.657537,0,0,17,0,0,18,0,2,6,0,0,2.4445004,-2.5021219,-0.31706339,0.38913614,2.5441372,-2.5140114,-0.20516302,0.49779108,2.5906165,-2.2229896,-0.1120933,0.59399074,2.8123896,27.341726,4,0.15384616,6,44,5,26,2,6,0.23076923,33,0,18.723249,14.283455,10.886751,12.02458,11.827805,7.4151239,4.6933756,6.1378636,0,0,0.79479116,8,0,-0.81078047,-0.418322,-0.045823701,2.7075098,-1.0865326,-0.28280577,0.028300283,2.7560222,-0.49158487,-0.13898845,0.16173536,2.9620335,21.301775,9.2739229,4.4659748,15.576677,6.6859307,3.1855261,4.1657834,8,1,1,0,2.572,-3.9934599,8.9350538,1,1,12,1,2,4,0,4.7080002,-4.7080002,2.156004,-2.156004,0.1352721,0.1460765,112.13264,46.681892,8.6190128,0,0,36.11655,0,37.495354,36.764713,0,0,0,61.201782,5.0075121,0.70255798,0.40831807,0.19245799,0.29744202,0.59168196,0.10498403,241.69362,140.46936,66.20929,102.32584,203.55009,36.11655,0.5,1,4.7080002,-4.7080002,0.19265081,0.12744266,0.53994274,0.39315692,0.19245799,0.46005726,0.60684305,0.26759928,185.75081,135.25363,66.20929,158.26865,208.76582,92.059357,4,1,2,0.19265081,0.12744266,1,2.1756001,18.01075,22.576544,69.724205,50.935009,3.185575,82.652382,4.4107962,70.572739,0,69.408775,8.8405104,76.809822,0,68.945755,19.481016,2.7567475,70.572739,15.490929,137.41977,110.45,0.41335541,5.7004399,2.865324,9.0749369,344.01947,435.76099,27.133842,0,0,5.6825762,226.32858,68.35556,32.816418,346.33899,1280,45,126,0.20985267,0.10081047,0.2,0,0,1 467,O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1ccccc1[N+](=O)[O-])CC(C)C,Nisoldipine,,,,,-1,0,LiuR_2015,,,,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/5,Fourches LiuR LiuZ_OBrien Ekins Rodgers,Negative,0,58.215031,0,0,2,3,2,0,6,0,52,1,3,28,19,82.435425,1.5852968,0,0,20,0,0,24,0,2,6,0,0,2.4057515,-2.5956886,-0.31644964,0.38858294,2.5783188,-2.573303,-0.20493734,0.49031019,2.6235406,-2.3599441,-0.11180557,0.59262794,2.8301222,33.900967,6,0.20689656,6,53,5,29,4,8,0.27586207,42,0,21.007708,16.567911,13.171208,14.309036,13.183647,8.8584995,6.2563243,7.7008128,1,1,0.76303136,10,0,-0.81090397,-0.418322,-0.045974888,2.7827702,-1.0865402,-0.26127824,0.02802749,2.829715,-0.53003758,-0.13882548,0.16172653,3.0323942,24.271107,10.857822,5.7956104,18.398878,8.1404181,4.3110652,5.3490915,8,1,1,0,3.885,-4.7242098,10.318881,1,1,12,1,2,6,0,4.7080002,-4.7080002,2.2961576,-2.2961576,0.12712957,0.13716023,116.99268,57.367802,8.6190128,0,0,36.11655,0,37.495354,74.260063,0,0,0,61.201782,5.0075121,0.74229175,0.44820523,0.16674851,0.25770828,0.55179477,0.090959758,294.73492,177.96472,66.20929,102.32584,219.09605,36.11655,0.5,1,4.7080002,-4.7080002,0.19265081,0.12744266,0.62670124,0.34063712,0.16674851,0.37329876,0.65936291,0.20655024,248.83847,135.25363,66.20929,148.22229,261.80713,82.012993,5,1,2,0.19265081,0.12744266,1,3.2018001,18.01075,22.576544,69.724205,71.861267,7.5963712,47.268513,4.4107962,70.572739,0,136.06081,10.21861,76.809822,0,73.356552,19.481016,2.7567475,70.572739,36.417187,168.68793,110.45,0.38060221,5.8579812,3.1490049,9.3893518,397.06076,509.04852,27.133842,0,0,5.6825762,273.75406,68.35556,32.816418,388.41998,1814,48,140,0.1978277,0.40971819,0.6,0,0,0 468,O(C(=O)C=1C(C(C(OCC)=O)=C(NC=1C)C)c1ccccc1\C=C\C(OC(C)(C)C)=O)CC,Lacidipine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,73.67617,0,0,2,3,3,0,6,0,66,1,4,33,23,94.743797,1.4355121,0,0,26,0,0,33,0,1,6,0,0,2.3203084,-2.5960469,-0.35928172,0.30764475,2.5848253,-2.5837336,-0.2574228,0.36190394,2.6153913,-2.3650684,-0.14635804,0.49044216,2.8217731,45.35783,7,0.20588236,6,67,6,34,4,11,0.32352942,55,0,24.758783,20.405155,17.455666,18.930357,15.49542,11.024492,8.5182724,10.368574,0,0,0.71441042,13,0,-0.81123739,-0.38015392,-0.065344252,2.8375959,-1.0865368,-0.26902497,0.022038566,2.8995368,-0.5249759,-0.15305422,0.079412274,3.1071303,29.231834,13.347222,8.2734842,22.661823,10.25983,6.3204722,7.04565,7,1,1,0,5.1139998,-5.72683,12.740315,0,1,13,1,2,8,1,4.9819999,-4.9819999,2.5521994,-2.5521994,0.11436824,0.12220473,123.90958,72.55645,8.6190128,0,0,44.125496,0,147.90573,49.019615,0,0,0,40.837654,7.5112681,0.81298834,0.49601984,0.097776353,0.18701166,0.50398016,0.089235298,402.01038,245.27426,48.348923,92.474419,249.21054,44.125496,0.46153846,0.85714287,4.9819999,-4.9819999,0.14171016,0.12043356,0.73508584,0.28697154,0.097776353,0.26491416,0.71302843,0.16713779,363.48877,141.90306,48.348923,130.99602,352.58173,82.647095,7,0,2,0.14171016,0.12043356,1,4.4025002,18.01075,23.236393,104.58631,41.852516,6.37115,11.884645,4.4107962,88.215919,17.643185,233.2821,12.58637,104.58631,0,18.01075,22.666592,0,88.215919,82.732094,233.2821,90.93,0.33706582,6.0874629,3.5045245,9.8436995,494.4848,637.6601,40.700764,0,0,5.6825762,369.26886,51.636765,46.383339,455.55099,3032,53,164,0.096216984,0.28205749,0.6,3,4,0 469,O(C(=O)C=1C(C(C(OCCOC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)C(C)C,Nimodipine ,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,62.110619,0,0,1,2,3,0,6,0,56,1,4,30,20,89.110291,1.5912552,0,0,21,0,0,26,0,2,7,0,0,2.3362205,-2.5335829,-0.24883342,0.18520598,2.5527098,-2.5611627,-0.10705712,0.29572532,2.5908194,-2.2829876,-0.0096580768,0.37352347,2.8219543,38.003384,8,0.25806451,6,57,5,31,5,10,0.32258064,46,0,22.421921,17.683268,13.878315,15.016144,14.16681,9.468646,6.342093,7.7757277,1,1,0.76900554,12,0,-0.81230575,-0.3849034,-0.073402755,2.7916753,-1.0865412,-0.24696656,0.020270607,2.8354769,-0.52222592,-0.13063233,0.13918191,3.0449188,26.253902,12.296376,6.9976859,20.298548,9.4172049,5.3232117,6.3718529,9,1,1,0,3.08374,-4.7905202,10.960163,1,1,12,1,2,8,1,5.2680001,-5.2680001,2.5751462,-2.5751462,0.11344492,0.14783372,122.77367,90.02018,8.6190128,0,0,36.11655,0,77.199249,24.509808,0,0,0,61.201782,7.5112681,0.75504327,0.3982276,0.16056269,0.24495672,0.60177237,0.084394023,323.12192,170.4221,68.713051,104.8296,257.52942,36.11655,0.5,1,5.2680001,-5.2680001,0.17217161,0.11389522,0.60139817,0.3218995,0.16056269,0.39860186,0.67810047,0.23803915,257.36926,137.75739,68.713051,170.58226,290.19412,101.86922,6,1,2,0.17217161,0.11389522,1,2.9707999,18.01075,22.576544,87.192749,92.787521,3.185575,47.268513,4.4107962,70.572739,0,136.06081,10.84361,87.809715,0,68.945755,25.949665,2.7567475,70.572739,57.343445,168.68793,119.68,0.36176345,5.9541965,3.3443913,9.5775127,427.95151,544.1391,29.637598,0,0,5.6825762,302.06253,68.35556,35.320175,418.44598,2290,49,148,0.38320142,0.54939413,0.3,2,1,1 470,O(C(=O)C=1[C@@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CC,Nitrendipine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,52.027859,0,0,1,2,2,0,6,0,46,1,3,26,17,75.076866,1.6321057,0,0,18,0,0,20,0,2,6,0,0,2.3529885,-2.5109305,-0.25832948,0.24827972,2.5360408,-2.5194638,-0.12287129,0.3403503,2.5853705,-2.2296731,-0.039814159,0.3976841,2.8127832,29.528139,5,0.18518518,6,47,5,27,3,7,0.25925925,36,0,19.430357,14.990561,11.593858,12.731687,12.310968,7.9966745,5.3944993,6.8281336,1,0,0.78308058,10,0,-0.81103271,-0.41832948,-0.059467994,2.716644,-1.0865346,-0.26948249,0.023903808,2.7682261,-0.51388681,-0.13812892,0.1767,2.9751358,22.29081,9.9722996,5.0934258,16.883537,7.4631615,3.7792428,4.8463292,8,1,1,0,2.9519999,-4.3206701,9.4016571,1,1,12,1,2,5,0,4.7080002,-4.7080002,2.1674035,-2.1674035,0.13467279,0.1453082,109.97751,57.367802,8.6190128,0,0,36.11655,0,58.451572,24.509808,0,0,0,61.201782,5.0075121,0.71674627,0.41292745,0.18327753,0.28325373,0.58707255,0.099976182,258.92569,149.17067,66.20929,102.32584,212.08087,36.11655,0.5,1,4.7080002,-4.7080002,0.19265081,0.12744266,0.58969784,0.37440291,0.18327753,0.41030216,0.62559706,0.22702463,213.02925,135.25363,66.20929,148.22229,225.99791,82.012993,5,1,2,0.19265081,0.12744266,1,2.5657001,18.01075,22.576544,69.724205,71.861267,3.185575,47.268513,4.4107962,70.572739,0,102.73479,9.3022099,76.809822,0,68.945755,19.481016,2.7567475,70.572739,36.417187,135.36191,110.45,0.40176207,5.7548876,3.0790222,9.1721792,361.25156,460.19019,27.133842,0,0,5.6825762,242.13707,68.35556,32.816418,360.366,1491,45,130,0.58221292,0.30808833,0.3,0,0,1 471,O(C(=O)C=1[C@@H](C(C(OC\C=C\c2ccccc2)=O)=C(NC=1C)C)c1cc([N@@H+](O)[O-])ccc1)CCOC,Cilnidipine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,75.337791,0,0,2,4,5,0,12,0,66,3,8,36,25,101.68985,1.5407553,0,0,27,0,0,30,0,2,7,0,0,1.7171335,-2.5171733,-0.52962828,0.59801799,2.540602,-3.2331319,-0.43049061,0.6856938,2.5834646,-2.2432904,-0.40322417,0.73071146,2.8161924,40.758209,10,0.2631579,12,68,5,38,5,12,0.31578946,51,0,26.078775,20.446226,16.549524,18.672998,17.328606,11.396834,8.1283331,10.845772,1,0,0.74762332,17,0,-0.87777323,-0.39285934,0.063345656,2.8142524,-2.2384348,-0.26689681,0.14251952,2.8562768,-0.62459689,-0.20080304,0.18255693,3.0763943,30.540167,15.555555,8.757576,23.532209,11.891211,6.6573901,7.7729568,9,3,1,0,3.8377399,-5.47715,13.518209,1,1,19,0,3,10,2,6.7020001,-6.7020001,3.2248707,-3.2248707,0.12244366,0.11804921,97.181351,140.48578,8.6190128,6.6995511,0,29.416998,8.6190128,41.912434,110.29414,0,0,0,44.236256,18.677412,0.80055064,0.42501959,0.12430045,0.19944935,0.57498044,0.075148903,405.19226,215.12024,62.91367,100.94968,291.0217,38.036011,0.47058824,0.8888889,6.7020001,-6.7020001,0.10534169,0.11190689,0.60090381,0.43020013,0.14851283,0.39909616,0.56979984,0.25058332,304.14264,217.74234,75.168571,201.99931,288.3996,126.83073,9,1,3,0.10534169,0.11190689,1,2.7709999,25.896891,15.490929,106.3282,89.614914,6.37115,47.268513,4.4107962,176.43184,17.643185,69.408775,13.36072,88.610237,0,70.450989,22.666592,2.7567475,176.43184,95.912888,102.0359,115.6,0.32203031,6.2479277,3.7816811,10.072918,506.14194,661.48816,46.603123,0,0,9.7106104,365.68555,34.424511,73.279259,494.54398,4144,57,178,0.42183119,0.84843785,0.8,3,4,1 472,O(C(=O)C=1[C@H](C(C(OC(C)C)=O)=C(NC=1N)C)c1cc([N+](=O)[O-])ccc1)C1CN(C1)C(c1ccccc1)c1ccccc1,Azelnidipine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,89.962959,0,0,2,3,3,0,18,0,77,2,5,43,31,119.59405,1.5531695,0,0,33,0,0,34,0,4,6,0,0,1.2952962,-2.770221,-0.55916137,0.62695485,2.7317376,-2.885649,-0.46043774,0.71914029,2.6596394,-2.5085387,-0.42800179,0.76729435,2.9846382,46.153038,9,0.19148937,18,81,5,47,4,11,0.23404256,58,0,30.672632,24.227785,19.806519,22.396612,20.633938,14.113293,10.557307,13.814534,1,0,0.74498695,16,0,-0.8724063,-0.38958189,0.068823643,2.9316878,-1.3401959,-0.26386139,0.14506832,2.9687805,-0.57313639,-0.20290262,0.18779069,3.1911612,34.337708,15.727779,8.2962961,25.553801,11.616736,6.0949454,6.9035292,10,3,1,1,6.1199999,-7.9703698,16.168821,1,1,28,0,5,9,4,8.0249996,-8.0249996,3.3760526,-3.3760526,0.086942531,0.091482215,119.51795,102.89452,25.857038,0,0,36.11655,0,62.868652,147.05885,0,0,0,67.852898,5.0075121,0.80785972,0.49859113,0.1284622,0.19214028,0.50140887,0.063678078,458.19702,282.7879,72.860413,108.97696,284.38605,36.11655,0.5,1,8.0249996,-8.0249996,0.11302181,0.11214953,0.69761842,0.46224144,0.1284622,0.30238158,0.53775853,0.17391936,395.67102,262.17133,72.860413,171.50294,305.00266,98.64254,8,1,5,0.11302181,0.11214953,1,4.79,50.90794,25.700859,82.661507,87.814163,9.5567245,11.455817,4.4107962,247.00458,3.9819686,102.73479,16.04055,76.809822,3.1243138,68.945755,42.342606,35.653934,247.00458,52.370083,99.978043,139.71001,0.28994733,6.5545888,3.8812099,10.589331,567.17395,782.10364,27.133842,0,0,23.425066,404.43826,79.54612,50.558907,582.65698,6546,72,228,0.16639848,0.72924739,1.0,4,4,1 473,O(C(=O)C=1[C@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)C(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C,Lercanidipine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,98.810516,0,0,2,3,3,0,18,0,86,1,4,45,35,126.61717,1.4722928,0,0,36,0,0,41,0,3,6,0,0,1.4291093,-2.7179739,-0.51638007,0.55811799,2.6687906,-2.7854977,-0.41609371,0.64520854,2.6661789,-2.4564321,-0.37306708,0.71385449,2.9213645,54.465488,12,0.25,18,89,5,48,8,14,0.29166666,66,0,32.72504,26.702841,22.858925,25.449018,21.412724,14.945205,11.347912,14.682488,1,0,0.71580577,18,0,-0.8560369,-0.38988537,0.02948782,3.0243108,-1.0865461,-0.26386139,0.10981891,3.0744956,-0.5233686,-0.19358838,0.17059775,3.2761667,37.8125,17.59429,10.254459,28.897938,13.359198,7.7502241,8.5789614,9,1,0,2,7.3200002,-8.2193699,17.470026,1,1,24,0,4,12,4,7.3049998,-7.3060002,3.2135921,-3.2135921,0.090998657,0.098002948,178.61984,76.539597,8.6190128,0,0,36.11655,0,126.74866,147.05885,0,0,0,61.201782,5.0075121,0.84009385,0.53134948,0.10346628,0.15990616,0.46865052,0.056439888,537.58594,340.01678,66.20929,102.32584,299.89502,36.11655,0.5,1,7.3049998,-7.3060002,0.12416153,0.11086778,0.71418822,0.40977484,0.10346628,0.28581178,0.59022516,0.18234551,457.01746,262.21976,66.20929,182.89433,377.69205,116.68504,9,1,4,0.12416153,0.11086778,0.84444445,6.4784002,18.01075,25.700859,69.724205,87.814163,9.5567245,80.165703,8.8215923,247.00458,18.868406,136.06081,17.340111,76.809822,3.1243138,68.945755,30.262962,2.7567475,265.87299,52.370083,201.58511,113.69,0.27528003,6.5849624,4.013083,10.706641,639.9118,854.61591,27.133842,0,0,5.6825762,504.50458,68.35556,32.816418,611.73901,7706,75,232,0.50916415,0.8463124,0.8,4,4,1 474,O(C(=O)C=1[C@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CCN1CCN(CC1)C(c1ccccc1)c1ccccc1,Manidipine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,96.150131,0,0,3,4,4,0,18,0,83,1,5,45,34,126.67235,1.5261729,0,0,35,0,0,38,0,4,6,0,0,1.1711063,-2.7853081,-0.51892895,0.58251774,2.6882982,-2.8914402,-0.41891956,0.68038839,2.630816,-2.5013323,-0.39123973,0.7172159,2.9643486,53.165867,10,0.20408164,18,87,5,49,3,12,0.24489796,64,0,31.92371,25.771376,21.480246,24.070339,21.778095,15.027623,10.58611,13.920687,1,0,0.73209751,19,0,-0.85068953,-0.38958189,0.058717933,2.9820809,-1.0865449,-0.26910725,0.13819472,3.0141909,-0.51568246,-0.19361895,0.17712019,3.2396572,36.284882,17.59429,9.1701326,27.730465,13.359198,6.9307003,8.2323723,10,1,0,2,5.71,-7.4738798,17.180725,1,1,30,0,5,12,5,8.1149998,-8.1160002,3.3597453,-3.3597453,0.086892694,0.093739696,205.79683,107.43301,8.6190128,0,0,36.11655,0,44.120975,147.05885,0,0,0,61.201782,5.0075121,0.8337124,0.41827777,0.10759536,0.16628763,0.58172226,0.058692265,513.02869,257.3891,66.20929,102.32584,357.96539,36.11655,0.47368422,0.89999998,8.1149998,-8.1160002,0.11176833,0.099802859,0.64682168,0.42612794,0.10759536,0.35317832,0.57387209,0.24558295,398.02466,262.21976,66.20929,217.32988,353.13477,151.12057,10,1,5,0.11176833,0.099802859,1,5.0485001,18.01075,28.825172,69.724205,164.05916,9.5567245,47.268513,4.4107962,247.00458,3.9819686,69.408775,17.019911,76.809822,6.2486277,68.945755,29.834135,2.7567475,247.00458,128.61508,102.0359,116.93,0.27953976,6.6147099,4.099709,10.685358,615.35449,834.19354,27.133842,0,0,5.6825762,483.42773,68.35556,32.816418,610.711,8114,77,234,0.28141916,0.85158706,1.0,4,4,1 475,O(C(=O)C=1[C@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)[C@@H]1CCN(C1)Cc1ccccc1,Barnidipine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,74.968994,0,0,2,3,3,0,12,0,65,1,4,36,26,101.92583,1.5680897,0,0,27,0,0,29,0,3,6,0,0,1.4570508,-2.5440814,-0.49717745,0.52125841,2.7175827,-2.5985096,-0.39435527,0.61103487,2.674475,-2.2678673,-0.32208309,0.69702321,2.9682198,41.347004,7,0.17948718,12,68,5,39,2,9,0.23076923,51,0,25.819262,20.523197,16.679279,18.543242,17.278095,11.766012,8.2681265,10.662269,2,0,0.75337219,16,0,-0.8524313,-0.40879503,0.023710839,2.8906939,-1.0865436,-0.2766664,0.10235895,2.9290454,-0.52250803,-0.19259447,0.17707767,3.1440358,28.994083,13.375207,7.1585665,22.175753,10.146492,5.3994403,6.2501688,9,1,1,0,4.487,-6.00986,13.416039,1,1,23,0,4,8,2,6.4120002,-6.4120002,2.7617922,-2.7617922,0.10579844,0.11403519,170.88141,64.38298,8.6190128,0,0,36.11655,0,50.613747,85.784325,0,0,0,61.201782,5.0075121,0.78797287,0.41981825,0.13719082,0.21202712,0.58018172,0.074836306,380.28149,202.60736,66.20929,102.32584,279.99997,36.11655,0.5,1,6.4120002,-6.4120002,0.14145352,0.12632564,0.63168216,0.41179791,0.13719082,0.36831787,0.58820206,0.23112705,304.85443,198.73669,66.20929,177.7529,283.87064,111.54361,8,1,4,0.14145352,0.12632564,1,4.0867,18.01075,25.700859,76.192856,87.814163,6.37115,47.268513,4.4107962,158.78867,18.868406,87.848358,13.28101,76.809822,3.1243138,68.945755,29.135241,2.7567475,196.09665,52.370083,102.0359,113.69,0.3281796,6.2854023,3.7624068,10.064539,482.60733,652.45837,27.133842,0,0,5.6825762,357.0867,68.35556,32.816418,491.54398,4063,59,188,0.37202549,0.87815773,0.9,2,4,0 476,O(C(=O)C=1[C@H](C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)[C@H]1CCCN(C1)Cc1ccccc1,Benidipine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,78.062584,0,0,2,3,3,0,12,0,68,1,4,37,27,105.49679,1.5514233,0,0,28,0,0,31,0,3,6,0,0,1.4747169,-2.7659397,-0.49705619,0.52125895,2.7147987,-2.8038223,-0.39430389,0.61105204,2.7125196,-2.5070632,-0.32208252,0.69740313,2.9660416,43.533417,7,0.175,12,71,5,40,2,9,0.22499999,54,0,26.526369,21.230305,17.386387,19.250347,17.778095,12.266012,8.7681265,11.162269,2,0,0.74690539,16,0,-0.84665155,-0.40879503,0.023709619,2.9289773,-1.0865442,-0.27652353,0.10236058,2.9712195,-0.52152264,-0.19258633,0.17708541,3.1800487,29.969999,14.0625,7.5997076,23.099613,10.755523,5.7802954,6.7148218,9,1,1,1,4.9289999,-6.2116299,13.887979,1,1,24,0,4,9,2,6.4120002,-6.4120002,2.8119867,-2.8119867,0.10390975,0.11199965,166.21986,64.38298,8.6190128,0,0,36.11655,0,72.507385,85.784325,0,0,0,61.201782,5.0075121,0.79528254,0.44914627,0.13246113,0.20471744,0.55085373,0.072256304,397.51358,224.50101,66.20929,102.32584,275.33841,36.11655,0.5,1,6.4120002,-6.4120002,0.14145352,0.12632564,0.64437997,0.39760107,0.13246113,0.35562003,0.60239893,0.22315888,322.08652,198.73669,66.20929,177.7529,301.10272,111.54361,8,1,4,0.14145352,0.12632564,1,4.4768,18.01075,25.700859,76.192856,87.814163,6.37115,47.268513,4.4107962,158.78867,37.736813,87.848358,13.74271,76.809822,3.1243138,68.945755,29.135241,2.7567475,214.96504,52.370083,102.0359,113.69,0.32120815,6.321928,3.7621408,10.150671,499.83942,676.88757,27.133842,0,0,5.6825762,372.8952,68.35556,32.816418,505.57098,4328,62,192,0.55801618,0.90940791,1.0,2,4,1 477,O(C(=O)C=1n2c3c(c4CCN5[C@@H](c24)[C@](C=1)(CCC5)CC)cccc3)CC,Vinpocetine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.860619,0,0,2,2,2,0,9,0,52,0,2,26,21,72.103935,1.3866142,0,0,22,0,0,26,0,2,2,0,0,1.5782986,-2.8548982,-0.52216721,0.47371253,2.8097131,-2.8173933,-0.42187059,0.55726147,2.8892641,-2.5873356,-0.38479674,0.68275476,3.0776484,35.257381,3,0.1,10,56,2,30,3,4,0.13333334,44,0,17.88854,15.624773,13.913849,15.026733,12.698637,9.9653225,7.7069244,9.0632086,2,0,0.70093089,9,0,-0.84514403,-0.38001201,-0.066173069,3.1017792,-0.92848587,-0.27106056,0.031146294,3.1854944,-0.5281378,-0.18161212,0.14987688,3.3711953,18.055555,6.8052931,2.5555556,14.528117,5.425159,2.023783,3.0314362,4,0,1,0,4.494,-4.2584701,10.20599,0,1,23,1,5,3,1,3.3789999,-3.3800001,1.6833804,-1.6833804,0.18440783,0.18451616,98.877365,58.919891,6.6995511,0,0,0,14.708499,93.4636,55.51239,0,0,0,13.566921,2.503756,0.91059113,0.47943565,0.046682891,0.08940886,0.52056438,0.042725969,313.47281,165.04668,16.070677,30.779177,179.20531,14.708499,0.44444445,0.80000001,3.3789999,-3.3800001,0.20893756,0.23964497,0.72631812,0.28947514,0.10174272,0.27368191,0.71052486,0.17193918,250.03644,99.65239,35.025131,94.215538,244.59958,59.190403,5,0,5,0.20893756,0.23964497,0.38461539,4.2437701,0,12.76887,34.862103,57.805416,5.9423227,18.868406,0,95.689774,60.587185,66.652031,10.2931,34.862103,5.0234065,0,9.9242916,7.4738488,163.68954,65.55088,66.652031,34.470001,0.43230852,5.9068904,2.9434063,9.1733475,344.25198,499.99506,13.566921,0,0,0,294.96613,17.212255,13.566921,350.46201,1348,55,152,0.11456873,0.69864041,0.5,0,0,0 478,O(C(=O)C=[N+]=[N-])CC(N)C(O)=O,Azaserine,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,19.975552,0,0,1,3,5,0,0,0,19,3,8,12,2,36.694611,1.9312953,0,0,5,0,0,7,0,3,4,0,0,3.4259698,-2.4415972,-0.52959871,0.39931619,2.5149972,-2.7583601,-0.49330452,0.55198312,2.2648914,-2.2188489,-0.31207067,0.71171898,2.7221274,11.484449,4,0.36363637,0,18,4,11,4,5,0.45454547,14,0,9.5604782,6.0055432,2.8618073,3.1462643,5.5745859,2.9017851,0.98559856,1.1498299,1,1,0.92188883,8,0,-0.80545527,-0.43379828,0.05030952,2.0562043,-1.3634593,-0.44477752,0.086707108,1.8507848,-0.4998194,-0.21940836,0.27181196,2.2523248,12,6.5088758,6.25,8.6742935,4.5500159,4.2545938,3.2890146,7,3,1,0,-4.1817298,0.060070001,3.8065193,1,1,1,1,0,4,0,3.6270001,-3.6270001,1.99607,-1.99607,0.18447013,0.18247651,0,27.747452,20.383986,4.2653861,10.324173,14.708499,31.454414,0,0,0,9.4210396,0,27.133842,38.40337,0.3362551,0.40773156,0.35648629,0.66374493,0.59226847,0.30725861,61.817863,74.958252,65.537209,122.0243,108.88391,56.487087,0.5,1,3.6270001,-3.6270001,0.19851117,0.27295285,0.18389395,0.44757485,0.35648629,0.81610608,0.55242515,0.45961976,33.807461,82.283127,65.537209,150.0347,101.55904,84.49749,4,1,0,0.19851117,0.27295285,1,-1.7579,32.897186,30.928715,79.920647,46.311485,0,0,0,31.549444,0,0,3.62536,74.162109,0,56.934669,3.9819686,32.897186,0,36.417187,17.214357,101.98,0.61674827,4.4594316,2.8419726,6.8207293,183.84216,187.79704,35.047874,0,0,0,28.758026,61.6413,79.924202,173.12799,235,12,48,0.20883831,0.0046713213,0.0,0,0,1 479,O(C(=O)CC(=O)CCCCCCCCC)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C,Testosterone ketolaurate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,89.774063,0,0,2,3,3,0,0,0,83,0,3,35,28,99.469986,1.1984336,0,0,31,0,0,48,0,0,4,0,0,1.2431608,-2.9444332,-0.46445921,0.38689941,2.9575448,-2.8629267,-0.37771338,0.36924762,3.0348692,-2.6884482,-0.28286141,0.58099294,3.2103057,57.263935,11,0.28947368,0,86,4,38,12,12,0.31578946,82,0,25.053831,22.54056,20.907566,21.346724,16.774858,14.727215,13.675016,14.226312,6,6,0.66958511,22,0,-0.80260772,-0.39000326,-0.02270643,3.3473349,-0.8522656,-0.27681491,-0.006290894,3.4298797,-0.53911167,-0.20329148,0.11016754,3.5723133,28.01939,12.24,6.1895113,25.273737,11.005857,5.5527658,7.9474044,4,0,1,1,6.9029999,-9.1037197,14.110686,0,1,20,0,4,11,3,2.552,-2.552,2.1703205,-2.1703205,0.12423569,0.14329998,213.61038,22.137014,8.458519,8.458519,0,14.708499,0,81.86541,110.65945,0,0,0,40.700764,2.503756,0.88488817,0.46855158,0.085876204,0.11511181,0.53144842,0.029235603,445.1893,235.72939,43.204517,57.913017,267.37292,14.708499,0.5,1,2.552,-2.552,0.25822884,0.22335424,0.83712351,0.11462472,0.090266049,0.16287646,0.88537526,0.072610416,421.15878,57.667961,45.413059,81.943527,445.43436,36.530468,11,1,4,0.25822884,0.22335424,1,7.5300002,0,19.120686,89.055183,0,13.232388,3.185575,0,17.643185,320.76288,99.978043,13.8824,82.58654,0,13.232388,9.6542244,0,338.40607,19.120686,99.978043,60.439999,0.33549348,6.2479277,4.102438,9.9068832,503.10233,723.91241,40.700764,0,0,0,390.07092,34.129295,40.700764,484.72098,4436,61,186,0.13902317,0.63513535,1.0,3,1,0 480,O(C(=O)CC)C1CCC2C3C(CCC12C)c1c(cc(OC(=O)CC)cc1)CC3,Estradiol dipropionate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,66.785378,0,0,2,3,2,0,6,0,60,0,2,28,22,76.374336,1.2729056,0,0,24,0,0,32,0,0,4,0,0,1.4063262,-2.8850157,-0.46558025,0.40701103,2.9306991,-2.8032053,-0.39545783,0.49828184,3.0076663,-2.6305845,-0.26559818,0.57324767,3.1811867,40.730625,4,0.12903225,6,63,2,31,3,6,0.19354838,55,0,19.88854,17.331299,15.698306,16.474327,13.456876,10.988469,9.7321463,10.669182,5,5,0.69837421,16,0,-0.79383934,-0.40733936,-0.041627977,3.189079,-0.91105926,-0.29668644,0.065538973,3.2822161,-0.53567755,-0.20393522,0.10592677,3.4232228,21.240376,8.6257086,4,18.182053,7.339045,3.38867,4.7656751,4,0,1,1,5.631,-5.9554701,10.938596,0,1,20,1,4,4,1,2.54,-2.54,1.7934667,-1.7934667,0.14878993,0.17359073,136.83344,30.424992,0,0,0,29.416998,0,81.134766,68.49794,0,0,0,29.637598,2.503756,0.83734065,0.48031262,0.084929049,0.16265936,0.51968741,0.07773032,316.89114,181.77406,32.141354,61.558353,196.67543,29.416998,0.5,1,2.54,-2.54,0.25944883,0.22440945,0.82438004,0.19374619,0.084929049,0.17561996,0.80625379,0.090690911,311.98621,73.323143,32.141354,66.46328,305.12634,34.321926,8,0,4,0.25944883,0.22440945,1,5.1798701,10.999887,15.490929,65.19297,0,15.192742,18.868406,4.4107962,52.929554,132.07884,105.22147,10.7156,58.724319,10.999887,8.8215923,22.494022,0,203.8768,15.490929,99.978043,52.599998,0.39893496,5.9541965,3.6259522,9.2909222,378.44949,550.58734,27.133842,0,0,0,290.07852,34.424511,27.133842,384.51599,2104,51,154,0.15571578,0.5,0.5,2,0,0 481,O(C(=O)CC)C1CCC2C3C(CC[C@]12C)[C@@]1(C(=CC(=O)CC1)CC3)C,Testosterone propionate,,,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Fourches Rodgers,Negative,0,62.463375,0,0,2,2,2,0,0,0,57,0,2,25,20,69.61235,1.2212692,0,0,22,0,0,32,0,0,3,0,0,1.539034,-2.944458,-0.40908551,0.36864626,2.9574935,-2.8629031,-0.31556371,0.39747036,3.0349057,-2.6884656,-0.23558269,0.54443914,3.2103033,38.814625,2,0.071428575,0,60,3,28,3,3,0.10714286,57,0,17.819626,15.975457,14.750712,15.112519,11.881013,10.315984,9.4679089,9.9098158,6,4,0.68505639,13,0,-0.79651117,-0.37561968,-0.05552794,3.3081999,-0.85156858,-0.27656287,-0.0013531807,3.3934526,-0.53916836,-0.18252121,0.088448524,3.534301,18.367348,6.5578513,2.8359375,16.487238,5.8588614,2.5247209,3.8638577,3,0,1,0,4.1659999,-5.2839098,9.8354931,0,1,20,1,4,2,1,1.982,-1.982,1.4977968,-1.4977968,0.17503518,0.2078581,145.36421,13.4357,0,8.458519,0,14.708499,0,73.164093,58.451572,0,0,0,27.133842,2.503756,0.87079406,0.46982452,0.086351559,0.12920597,0.53017545,0.04285441,298.87408,161.25327,29.637598,44.346096,181.96692,14.708499,0.46153846,0.85714287,1.982,-1.982,0.33249244,0.2875883,0.82542378,0.12849198,0.09278632,0.17457622,0.871508,0.081789903,283.30209,44.10104,31.846138,59.918083,299.11914,28.071947,7,1,4,0.33249244,0.2875883,0.16,4.8400998,0,13.433075,65.19297,0,13.232388,3.185575,0,17.643185,169.81564,99.978043,9.6880999,58.724319,0,13.232388,9.6542244,0,187.45883,13.433075,99.978043,43.369999,0.43513325,5.8073549,3.300786,8.992094,343.22018,502.871,27.133842,0,0,0,263.60297,25.670774,27.133842,344.495,1392,50,144,0.063804016,0.21587192,0.6,0,0,0 482,O(C(=O)CC)[C@@]1(CCN(C[C@@H]1C)C)c1ccccc1,Alphaprodine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,46.200237,0,0,1,2,2,0,6,0,42,0,2,19,15,56.435406,1.3437002,0,0,16,0,0,23,0,1,2,0,0,2.1615009,-2.8025475,-0.4866794,0.48749191,2.7710721,-2.813004,-0.39449316,0.54569113,2.8124983,-2.5479217,-0.3179988,0.63113201,3.0178621,29.997761,3,0.15000001,6,43,1,20,3,4,0.2,36,0,13.880469,12.056239,10.792529,11.596012,9.0813522,7.0412126,5.3491707,6.3483539,2,0,0.67187434,8,0,-0.85892862,-0.3661893,-0.0021386149,2.812916,-0.95314497,-0.2737208,0.064894438,2.8757546,-0.52448618,-0.19170433,0.12240559,3.0517657,15.39,6.6352043,3.3659606,12.825631,5.4697871,2.7512784,3.6922879,3,0,1,0,3.402,-2.62778,7.7438908,0,1,12,1,2,5,0,2.704,-2.704,1.3175853,-1.3175853,0.19939789,0.23138478,111.86291,21.326929,0,0,0,14.708499,0,34.14854,98.769875,0,0,0,13.566921,2.503756,0.89632714,0.50183696,0.054130539,0.10367288,0.49816301,0.049542345,266.10825,148.98909,16.070677,30.779177,147.89835,14.708499,0.5,1,2.704,-2.704,0.24371302,0.29955623,0.72918183,0.26795927,0.054130539,0.27081817,0.73204076,0.21668763,216.48492,79.553734,16.070677,80.402512,217.33369,64.331841,4,0,2,0.24371302,0.29955623,0.2631579,3.1182001,0,10.869778,34.862103,36.879158,7.5963712,32.897186,0,88.215919,37.736813,66.652031,7.5897999,34.862103,3.1243138,4.4107962,3.185575,0,125.95274,44.624619,99.549217,29.540001,0.5023343,5.321928,2.8147795,8.2429495,296.88742,389.00876,13.566921,0,0,0,248.39191,17.212255,13.566921,261.36499,648,31,96,0.066402361,0.11887022,0.0,0,0,0 483,O(C(=O)CCC(=O)CN)C,Methyl Aminolevulinate,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,21.400723,1,0,0,1,3,0,0,0,21,1,4,10,4,33.920254,1.6152502,0,0,6,0,0,11,0,1,3,0,0,3.1979387,-2.4483705,-0.36264923,0.21911258,2.521692,-2.6598039,-0.24909724,0.26986051,2.494276,-2.2193632,-0.087459803,0.28247955,2.7508271,15.197277,4,0.44444445,0,20,2,9,6,5,0.55555558,18,0,7.9831276,5.9234157,4.1213202,4.276021,4.7019072,2.9895291,1.5606601,1.7247449,0,0,0.77145422,7,0,-0.82093823,-0.43361744,-0.020842999,2.1124644,-1.3633111,-0.30849424,0.016065942,2.0604787,-0.49852413,-0.17069067,0.034473192,2.3294291,10,5.7600002,5.5308642,8.1884441,4.5998402,4.3267159,3.7665534,4,2,1,0,-1.126,0.21473999,3.7143297,0,1,0,1,0,4,0,2.5599999,-2.5599999,1.203359,-1.203359,0.21798261,0.26910165,59.461826,34.519257,25.696545,0,0,14.708499,0,0,0,0,0,0,27.133842,9.1548758,0.70120251,0.21261902,0.21261902,0.29879749,0.78738099,0.086178482,119.67763,36.288715,36.288715,50.997215,134.38612,14.708499,0.42857143,0.75,2.5599999,-2.5599999,0.25742188,0.38671875,0.32688531,0.21261902,0.21261902,0.67311466,0.78738099,0.46049568,55.7911,36.288715,36.288715,114.88374,134.38612,78.595024,4,1,0,0.25742188,0.38671875,1,-0.53259999,32.897186,13.433075,58.724319,18.439579,0,35.383869,0,0,37.736813,0,3.5311401,58.724319,0,0,0,32.897186,37.736813,31.872654,35.383869,69.389999,0.68007702,4.1699252,2.6185758,6.2803855,170.67485,188.16153,27.133842,0,0,0,87.574928,25.670774,44.876331,145.15799,141,9,38,0.23470835,0.0054823072,0.0,0,0,0 484,O(C(=O)CCC1CCCC1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C,Testosterone cypionate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,76.597717,0,0,2,3,2,0,0,0,70,0,2,30,25,83.035835,1.1862262,0,0,27,0,0,40,0,0,3,0,0,1.2263494,-2.9444733,-0.52021039,0.4302381,2.9575942,-2.8629532,-0.43987909,0.49903035,3.034966,-2.6884837,-0.33022064,0.62343937,3.2103937,47.56028,4,0.11764706,0,74,3,34,4,5,0.14705883,71,0,20.93251,19.088341,17.863596,18.225405,14.39865,12.833622,11.985547,12.427453,6,6,0.67517585,16,0,-0.80220479,-0.36173761,0.010126906,3.3543706,-0.85174567,-0.26307973,0.021610606,3.4400122,-0.53998625,-0.21015072,0.1318644,3.5791917,21.82526,8.4082842,3.8655953,19.96089,7.6654401,3.5161049,5.1003003,3,0,1,1,5.7979999,-7.7579699,11.938425,0,1,25,0,5,5,2,1.982,-1.982,1.7293057,-1.7293057,0.15176043,0.18002735,179.48729,13.4357,0,8.458519,0,14.708499,0,81.86541,74.509148,0,0,0,27.133842,2.503756,0.88971436,0.46259925,0.073706634,0.11028565,0.53740078,0.036579009,357.75607,186.01216,29.637598,44.346096,216.09001,14.708499,0.5,1,1.982,-1.982,0.33249244,0.2875883,0.85098791,0.10967621,0.07919912,0.14901209,0.89032382,0.069812968,342.18408,44.10104,31.846138,59.918083,358.00113,28.071947,8,1,5,0.33249244,0.2875883,1,6.4004998,0,13.433075,65.19297,0,17.643185,3.185575,0,17.643185,264.15768,66.652031,11.7782,58.724319,0,17.643185,9.6542244,0,281.80087,13.433075,66.652031,43.369999,0.38632196,6.0874629,3.6916883,9.491786,402.10217,611.12079,27.133842,0,0,0,315.44553,25.670774,27.133842,412.61398,2542,55,172,0.22064134,0.5,0.7,0,0,0 485,O(C(=O)CCC1CCCCC1)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3,Estradiol cypionate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,75.264137,0,0,2,3,2,0,6,0,68,1,3,30,26,81.389381,1.1969026,0,0,27,0,0,38,0,0,3,0,0,1.1777912,-2.8851669,-0.53834075,0.56764817,2.9308505,-2.8034763,-0.44659609,0.64625907,3.0077755,-2.630743,-0.41822252,0.68894374,3.1813281,44.415867,4,0.11764706,6,72,1,34,4,5,0.14705883,65,0,20.716969,18.5749,17.31119,18.009861,14.542662,12.556682,11.689124,12.571465,5,5,0.67681646,17,0,-0.79993218,-0.38298944,0.0460153,3.2361383,-0.85165662,-0.27457872,0.11310077,3.3303084,-0.53652775,-0.21560664,0.15115412,3.4664655,21.82526,9.0944004,4.3200002,19.501646,8.093298,3.8334432,5.2610879,3,1,1,1,6.9889998,-8.0275097,11.988912,0,1,26,0,5,6,2,2.27,-2.27,1.8410962,-1.8410962,0.14254563,0.19543992,149.45905,30.424992,0,0,10.324173,14.708499,0,89.836082,74.509148,0,0,0,13.566921,10.271297,0.8756783,0.47871628,0.060641587,0.12432172,0.52128375,0.063680135,344.22928,188.18344,23.838217,48.870888,204.91672,25.032671,0.47058824,0.8888889,2.27,-2.27,0.29030836,0.25110132,0.86320072,0.16540316,0.060641587,0.13679928,0.83459681,0.076157689,339.32434,65.020012,23.838217,53.775818,328.08014,29.937601,9,0,5,0.29030836,0.25110132,1,6.5205698,25.385227,7.7454643,41.330753,0,19.603539,18.868406,4.4107962,52.929554,226.42087,38.569443,11.84128,34.862103,25.385227,13.232388,22.494022,0,298.21881,7.7454643,33.326015,46.529999,0.38632196,6.0874629,3.7564662,9.4859343,393.10016,606.66077,13.566921,0,0,0,312.51263,17.212255,27.133842,410.59799,2637,53,168,0.7639268,0.55553401,0.5,0,0,0 486,O(C(=O)CCCC)C1CCC2C3C(CC[C@]12C)c1c(cc(O)cc1)CC3,Estradiol valerate,,,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Fourches Rodgers,Negative,0,64.223373,0,0,2,3,2,0,6,0,58,1,3,26,22,70.966087,1.2235532,0,0,23,0,0,32,0,0,3,0,0,1.4297116,-2.885061,-0.50761992,0.53836471,2.9307678,-2.8032799,-0.42162415,0.60437763,3.0077152,-2.6306233,-0.38375434,0.66396326,3.1812479,37.856625,4,0.13793103,6,61,1,29,5,5,0.1724138,54,0,18.31119,16.169123,14.905413,15.604083,12.525023,10.539043,9.6714859,10.553826,5,4,0.6818642,15,0,-0.79416788,-0.39310491,0.02795931,3.1887352,-0.85158575,-0.28480282,0.10043376,3.2826538,-0.53619075,-0.21619925,0.13269436,3.4211688,19.322235,7.7879934,3.5603333,16.954086,6.7960019,3.0946398,4.4315386,3,1,1,1,5.7989998,-6.0686698,10.349016,0,1,20,1,4,4,1,2.27,-2.27,1.665279,-1.665279,0.1575899,0.21607411,123.86674,30.424992,0,0,10.324173,14.708499,0,89.836082,58.451572,0,0,0,13.566921,10.271297,0.86094511,0.48975882,0.067828141,0.13905492,0.51024115,0.071226783,302.57938,172.12587,23.838217,48.870888,179.3244,25.032671,0.46666667,0.875,2.27,-2.27,0.29030836,0.25110132,0.84698886,0.18500486,0.067828141,0.15301117,0.81499511,0.085183032,297.67444,65.020012,23.838217,53.775818,286.43027,29.937601,8,0,4,0.29030836,0.25110132,1,5.3502698,25.385227,7.7454643,41.330753,0,15.192742,18.868406,4.4107962,52.929554,150.94725,71.895454,10.21288,34.862103,25.385227,8.8215923,22.494022,0,222.74521,7.7454643,66.652031,46.529999,0.42228913,5.8579812,3.4980328,9.0854006,351.45026,522.84015,13.566921,0,0,0,276.47858,17.212255,27.133842,356.50598,1675,47,144,0.56778574,0.47801667,0.7,0,0,0 487,O(C(=O)CCCCCC)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C,Testosterone enanthate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/2,Fourches Rodgers,Negative,0,74.837723,0,0,2,3,2,0,0,0,69,0,2,29,24,81.644745,1.1832571,0,0,26,0,0,40,0,0,3,0,0,1.3950294,-2.9444714,-0.40906292,0.36864606,2.9575469,-2.862937,-0.31555155,0.39746964,3.0349367,-2.6884811,-0.23558235,0.54443038,3.2103505,47.56028,6,0.1875,0,72,3,32,7,7,0.21875,69,0,20.648054,18.803885,17.57914,17.940947,13.881013,12.315984,11.467909,11.909816,6,6,0.66701829,17,0,-0.79991335,-0.37558487,-0.055533238,3.3386977,-0.851677,-0.27463555,-0.001354116,3.4245753,-0.53930646,-0.18238252,0.088447258,3.5638361,22.203125,8.859375,4.0934258,20.241552,8.0489368,3.7095613,5.6180339,3,0,1,1,5.934,-7.34479,11.688134,0,1,20,1,4,6,1,1.982,-1.982,1.7126678,-1.7126678,0.1532295,0.18177629,179.48729,13.4357,0,8.458519,0,14.708499,0,81.86541,84.555511,0,0,0,27.133842,2.503756,0.89240265,0.47569871,0.071909994,0.10759737,0.52430129,0.035687376,367.80243,196.05852,29.637598,44.346096,216.09001,14.708499,0.47058824,0.8888889,1.982,-1.982,0.33249244,0.2875883,0.85462016,0.10700279,0.077268593,0.14537983,0.89299721,0.068111241,352.23044,44.10104,31.846138,59.918083,368.04749,28.071947,9,1,4,0.33249244,0.2875883,1,6.4004998,0,13.433075,65.19297,0,13.232388,3.185575,0,17.643185,245.28928,99.978043,11.5349,58.724319,0,13.232388,9.6542244,0,262.93246,13.433075,99.978043,43.369999,0.38828552,6,3.6863244,9.3890514,412.14853,600.58771,27.133842,0,0,0,326.83694,25.670774,27.133842,400.603,2340,54,160,0.2471415,0.5,0.8,0,0,0 488,O(C(=O)CCCCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3,Estradiol enanthate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,70.410545,0,0,2,3,2,0,6,0,64,1,3,28,24,77.03141,1.2036158,0,0,25,0,0,36,0,0,3,0,0,1.3564882,-2.8850687,-0.5076192,0.53836352,2.9307771,-2.8032928,-0.42162374,0.60437274,3.007724,-2.6306319,-0.38375372,0.66396099,3.181257,42.22945,6,0.19354838,6,67,1,31,7,7,0.22580644,60,0,19.725405,17.583336,16.319626,17.018297,13.525023,11.539043,10.671486,11.553826,5,5,0.6726622,17,0,-0.79987711,-0.39308795,0.02795892,3.2038248,-0.85159379,-0.28472021,0.10043278,3.2981491,-0.53638548,-0.21611516,0.13269408,3.435523,21.240376,9.0133333,4.2579994,18.820089,7.9488821,3.7426236,5.3428092,3,1,1,1,6.6830001,-7.0991101,11.276103,0,1,20,1,4,6,1,2.27,-2.27,1.7714013,-1.7714013,0.14814895,0.20312938,140.92828,30.424992,0,0,10.324173,14.708499,0,89.836082,75.854202,0,0,0,13.566921,10.271297,0.87336344,0.49111533,0.06177073,0.12663659,0.50888467,0.064865857,337.04355,189.5285,23.838217,48.870888,196.38594,25.032671,0.47058824,0.8888889,2.27,-2.27,0.29030836,0.25110132,0.86065352,0.16848296,0.06177073,0.13934648,0.83151704,0.077575743,332.13861,65.020012,23.838217,53.775818,320.89444,29.937601,9,0,4,0.29030836,0.25110132,1,6.1304698,25.385227,7.7454643,41.330753,0,15.192742,18.868406,4.4107962,52.929554,188.68405,71.895454,11.13628,34.862103,25.385227,8.8215923,22.494022,0,260.48203,7.7454643,66.652031,46.529999,0.39893496,5.9541965,3.6893961,9.2841349,385.91443,571.69849,13.566921,0,0,0,308.09555,17.212255,27.133842,384.56,2176,49,152,0.72567368,0.52416956,0.6,0,0,0 489,O(C(=O)CCCCCC)C1CCC2C3C(CC[C@]12C)[C@@]1(C(CC(=O)C=C1C)CC3)C,Methenolone,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,77.931305,0,0,2,3,2,0,0,0,72,0,2,30,25,84.620415,1.1752836,0,0,27,0,0,42,0,0,3,0,0,1.4234203,-2.96364,-0.39757478,0.35928258,2.9683349,-2.8867466,-0.30277407,0.39133528,3.0432637,-2.7091107,-0.22330816,0.53556412,3.2207966,49.746693,6,0.18181819,0,75,3,33,7,7,0.21212122,72,0,21.518297,19.674128,18.449383,18.81119,14.301733,12.714049,11.865974,12.330536,7,5,0.66339004,17,0,-0.79992998,-0.37028423,-0.056414161,3.3911572,-0.8516866,-0.27362713,-0.001415161,3.4742701,-0.54046845,-0.17621687,0.08594849,3.6156394,23.168043,9.0944004,4.0833335,21.188971,8.2909403,3.7141571,5.8558826,3,0,1,1,6.2589998,-7.8600101,12.130276,0,1,20,1,4,6,1,1.982,-1.982,1.765501,-1.765501,0.14864407,0.17633659,188.01807,13.4357,0,8.458519,0,14.708499,0,91.911774,84.555511,0,0,0,27.133842,2.503756,0.89704329,0.47850615,0.068808526,0.1029567,0.52149385,0.034148183,386.37958,206.10489,29.637598,44.346096,224.62079,14.708499,0.47058824,0.8888889,1.982,-1.982,0.33249244,0.2875883,0.86089039,0.10238777,0.073936008,0.13910963,0.89761221,0.065173611,370.80759,44.10104,31.846138,59.918083,386.62463,28.071947,9,1,4,0.33249244,0.2875883,0.26666668,6.6465001,0,13.433075,65.19297,0,17.643185,3.185575,0,17.643185,226.42087,133.30406,11.9896,58.724319,0,17.643185,9.6542244,0,244.06406,13.433075,133.30406,43.369999,0.37824166,6.044394,3.6926115,9.4906015,430.72568,625.01691,27.133842,0,0,0,342.64545,25.670774,27.133842,414.63,2527,58,166,0.20895801,0.46179429,0.9,0,0,1 490,O(C(=O)CCCCCCCCCC)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3,Estradiol undecylate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,82.784889,0,0,2,3,2,0,6,0,76,1,3,32,28,88.991165,1.1709363,0,0,29,0,0,44,0,0,3,0,0,1.2162621,-2.8850708,-0.5076192,0.53836352,2.9307783,-2.8032947,-0.42162374,0.60437274,3.007726,-2.6306343,-0.38375372,0.66396093,3.1812582,50.975109,10,0.2857143,6,79,1,35,11,11,0.31428573,72,0,22.553831,20.411764,19.148054,19.846724,15.525023,13.539043,12.671486,13.553826,5,5,0.658288,21,0,-0.80283886,-0.39305094,0.027958544,3.2224128,-0.85159516,-0.28083068,0.10043249,3.3180611,-0.53655243,-0.21600291,0.13269369,3.4530711,25.103674,11.620158,5.8142123,22.595739,10.422359,5.2019048,7.3594031,3,1,1,1,8.4510002,-9.1599903,13.127611,0,1,20,1,4,10,1,2.27,-2.27,1.983629,-1.983629,0.13229856,0.18139666,175.05136,30.424992,0,0,10.324173,14.708499,0,89.836082,110.65945,0,0,0,13.566921,10.271297,0.89255434,0.49321163,0.052409794,0.10744567,0.50678837,0.055035878,405.97189,224.33376,23.838217,48.870888,230.50903,25.032671,0.47619048,0.90909094,2.27,-2.27,0.29030836,0.25110132,0.88177055,0.14295051,0.052409794,0.11822946,0.85704947,0.065819666,401.06696,65.020012,23.838217,53.775818,389.82278,29.937601,11,0,4,0.29030836,0.25110132,1,7.6908698,25.385227,7.7454643,41.330753,0,15.192742,18.868406,4.4107962,52.929554,264.15768,71.895454,12.98308,34.862103,25.385227,8.8215923,22.494022,0,335.95563,7.7454643,66.652031,46.529999,0.3597711,6.129283,4.0330849,9.6426563,454.84277,669.41522,13.566921,0,0,0,371.32953,17.212255,27.133842,440.668,3522,53,168,0.67451543,0.66705418,0.9,0,0,0 491,O(C(=O)CCCCCCCCCCCCCCC)C(=O)\C=C(\C=C\C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C,Retinyl Palmitate,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,104.43999,0,0,2,3,2,0,0,0,97,0,2,39,34,109.55646,1.1294481,0,0,36,0,0,58,0,0,3,0,0,1.9879566,-2.7535243,-0.25770026,0.036619246,2.6964064,-2.6118655,-0.13574114,0.13433036,2.8454561,-2.4880826,0.022111755,0.21362707,2.9671443,67.238007,19,0.48717949,0,97,7,39,16,21,0.53846157,90,0,28.934664,26.209661,24.984917,26.227558,18.651903,15.816315,14.999818,16.680706,0,0,0.62442803,29,0,-0.80436021,-0.36589384,-0.12338076,2.8130858,-0.85576445,-0.24637307,-0.037,2.9516287,-0.53492725,-0.15385845,-0.012904746,3.0579619,37.025642,22.578993,18.934256,31.787699,19.303629,16.138962,15.733794,3,0,0,2,11.091,-15.21253,16.776987,0,1,10,0,1,20,3,3.016,-3.016,2.3829169,-2.3829169,0.12337053,0.11099712,242.75629,25.592316,0,0,0,29.416998,0,95.465363,226.35039,0,0,2.503756,27.133842,0,0.90903747,0.54134798,0.04565116,0.090962529,0.45865205,0.045311365,590.16437,351.45334,29.637598,59.054596,297.76559,29.416998,0.48275861,0.93333334,3.016,-3.016,0.23408487,0.18899204,0.90563565,0.17251681,0.049052998,0.094364367,0.82748318,0.045311365,587.95581,112.00118,31.846138,61.263138,537.21777,29.416998,15,1,1,0.23408487,0.18899204,1,11.0691,0,15.490929,58.724319,0,0,12.7423,0,105.85911,320.76288,199.95609,16.7537,58.724319,0,0,12.7423,0,426.62201,15.490929,199.95609,43.369999,0.29181826,6.2854023,4.6353526,10.202969,649.21893,862.96088,27.133842,0,0,0,548.88025,31.920755,27.133842,538.85699,7918,48,174,0.40853447,0.62089789,0.7,3,3,1 492,O(C(=O)CCCCCNC(N)=N)c1ccc(cc1)C(OCC)=O,Gabexate,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,50.004238,0,0,1,3,3,0,6,0,46,3,6,23,13,73.287041,1.5931965,0,0,16,0,0,23,0,3,4,0,0,2.0441396,-2.6393294,-0.64109886,0.70467311,2.6022551,-2.7197499,-0.53807992,0.78144485,2.7015007,-2.3899679,-0.49986199,0.85431087,2.8471892,30.891762,9,0.39130434,6,46,3,23,7,12,0.52173913,37,0,17.07914,13.262385,10.052042,10.957819,11.024076,7.5835519,5.1320271,6.0816817,0,0,0.73771781,17,0,-0.85030502,-0.41821998,0.083461076,2.4521286,-1.3710105,-0.30800813,0.16101524,2.5169404,-0.52829987,-0.21605732,0.19305076,2.6949654,21.043478,12.375,9.7777777,15.832182,9.1806164,7.176825,6.31953,7,4,1,0,2.727,-3.24775,8.7987013,0,1,7,1,1,10,0,4.921,-4.921,2.4335222,-2.4335222,0.12073162,0.15209761,79.552193,49.002129,0,50.157627,0,29.416998,0,85.169922,8.701313,0,0,0,41.834404,9.2917662,0.77191401,0.41061053,0.14478152,0.22808598,0.58938944,0.083304457,272.58319,144.99741,51.126167,80.543167,208.12895,29.416998,0.47058824,0.8888889,4.921,-4.921,0.13391587,0.17272912,0.55017686,0.28359759,0.14478152,0.44982317,0.71640241,0.30504164,194.28194,100.14578,51.126167,158.84441,252.98056,107.71824,9,0,1,0.13391587,0.17272912,1,1.81217,61.907825,17.39002,34.862103,39.365837,27.047791,0,0,102.24471,75.473625,38.569443,8.6418304,58.724319,10.999887,49.682716,8.4290028,32.897186,146.04636,56.755859,33.326015,114.5,0.42622864,5.523562,3.8458846,8.6826344,353.12634,435.63675,27.133842,0,0,23.425066,208.90144,50.106087,68.301399,321.37698,1612,27,102,0.04945698,0.15257816,0.0,0,0,1 493,O(C(=O)CCN(C(=O)c1cc2nc(n(c2cc1)C)CNc1ccc(cc1)/C(=N/C(OCCCCCC)=O)/N)c1ncccc1)CC,Dabigatran etexilate,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,98.888512,0,0,3,5,6,0,21,0,87,2,8,46,28,136.64159,1.570593,0,0,34,0,0,41,0,7,5,0,0,1.1794233,-2.650327,-0.56579858,0.61089218,2.5988622,-2.592392,-0.52811795,0.66383886,2.7410905,-2.4063306,-0.41072965,0.77440977,2.8423779,59.447487,17,0.34693879,22,90,4,49,7,19,0.3877551,64,0,32.890331,26.569473,21.214813,23.492989,22.299265,15.493697,9.9693966,12.404944,0,0,0.72852302,28,0,-0.84778172,-0.41579631,0.070155665,2.7367315,-1.370451,-0.30730563,0.13407618,2.8112111,-0.53127563,-0.19250996,0.17559417,3.0258822,38.796333,20.620119,12.084192,28.226036,14.88875,8.6796255,9.1358776,12,3,0,3,5.8670001,-7.5148501,17.743816,0,1,23,0,4,15,4,8.2650003,-8.2639999,4.0085402,-4.0085402,0.0969055,0.095536724,153.86667,137.70689,42.190701,17.238026,0,27.65803,19.199511,137.74313,57.106522,0,5.6825762,24.932074,29.774488,9.1548758,0.83281481,0.39923331,0.096430503,0.1671852,0.60076666,0.070754692,551.53448,264.39365,63.861439,110.71898,397.85983,46.85754,0.5,1,8.2650003,-8.2639999,0.11264368,0.10515489,0.6211946,0.30017599,0.10501117,0.3788054,0.69982398,0.27379423,411.38828,198.7926,69.544014,250.86519,463.46088,181.32118,14,0,4,0.11264368,0.10515489,1,6.2282,36.0215,76.129707,45.861992,60.292095,32.561287,16.78553,0,197.93448,94.342026,146.93568,17.83466,93.586426,52.25568,3.1243138,8.69907,60.28088,306.4278,82.940903,99.549217,154.03,0.27052692,6.6147099,4.4963207,10.710458,662.25348,861.66937,57.748489,0,0,23.425066,459.37497,85.436745,81.173553,627.74597,10122,69,228,0.016731294,0.94909018,0.9,4,4,1 494,O(C(=O)CN(CC)CC)c1ccc(NC(=O)C)cc1,Propacetamol,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,42.58186,1,0,0,1,3,0,6,0,39,1,4,19,12,59.63427,1.5290838,0,0,14,0,0,20,0,2,3,0,0,2.2168775,-2.632725,-0.48143235,0.34919015,2.5516262,-2.7190833,-0.43250847,0.37799731,2.5025127,-2.359946,-0.24671228,0.53988785,2.814532,28.33614,6,0.31578946,6,39,2,19,6,8,0.42105263,31,0,14.250712,11.60268,9.4307213,10.259149,9.0452442,6.3543139,4.0891342,5.0328054,0,0,0.7114836,12,0,-0.84612483,-0.40415165,-0.02943898,2.4071817,-0.99738592,-0.30486506,0.042840108,2.4491158,-0.52068651,-0.20207539,0.12005827,2.6637454,17.052631,9.03125,6.8165679,13.08037,6.8171115,5.0810666,4.6931758,5,1,1,0,1.563,-2.4928,7.4622884,0,1,6,1,1,6,0,3.329,-3.329,1.6749202,-1.6749202,0.16794753,0.1948531,80.897247,47.24316,0,8.6190128,12.949531,14.708499,0,75.404266,37.495354,0,0,0,29.637598,0.13689101,0.81297916,0.46459794,0.096956387,0.18702084,0.53540206,0.090064444,249.65904,142.6741,29.774488,57.432518,164.41745,27.65803,0.5,1,3.329,-3.329,0.19795735,0.24331631,0.65603578,0.25658178,0.096956387,0.34396422,0.74341822,0.24700782,201.46306,78.794106,29.774488,105.62851,228.29745,75.854019,6,0,1,0.19795735,0.24331631,1,1.8922,10.999887,34.139313,47.724434,55.318733,0,0,0,70.572739,0,107.97822,7.4168701,47.724434,14.124202,0,5.2434282,20.767498,70.572739,68.322983,99.978043,58.639999,0.48546076,5.2479277,3.4072189,8.1539383,307.09155,371.51242,27.133842,0,0,5.6825762,227.51591,30.161787,32.816418,264.32498,844,23,86,0.14223486,0.03137327,0.0,0,0,1 495,O(C(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(cc1)/C(=N/O)/N)C1CCCCC1)CC,Ximelagatran,,,1,Fourches,1,1,LiuR_2015,,,,,,,,,1,Ekins,,,,1,1,Chen,4/4,Fourches LiuR Ekins Chen,Positive,1,75.087753,0,0,3,5,6,0,6,0,69,4,10,34,20,108.7049,1.5754334,0,0,24,0,0,35,0,5,5,0,0,1.4822665,-2.8232954,-0.5520125,0.64506429,2.79457,-2.9140289,-0.5400117,0.62786049,2.8732097,-2.5701139,-0.38706964,0.78665292,3.0466232,45.692245,11,0.30555555,6,71,4,36,5,13,0.3611111,61,0,24.501425,19.664503,15.112519,16.095648,16.439091,11.982278,8.1210089,9.2146749,2,2,0.74345201,19,0,-0.87829256,-0.39718199,0.089336924,2.9138348,-1.370371,-0.35371372,0.12439582,2.904659,-0.5725916,-0.22120018,0.19600542,3.1454604,28.569445,14.666667,8.2580643,22.632254,11.531828,6.458806,7.6762137,10,5,1,0,2.2839999,-4.6922302,12.809119,0,1,17,0,3,12,3,6.724,-6.724,3.4206421,-3.4206421,0.080729835,0.11149582,105.37014,82.474213,11.764974,37.0476,36.223236,14.708499,0,47.060158,75.123558,10.885262,0,0,52.003796,9.2917662,0.76714069,0.40328509,0.12718157,0.23285933,0.59671491,0.10567776,369.72589,194.36453,61.295563,112.22729,287.58865,50.931732,0.47368422,0.89999998,6.724,-6.724,0.098007135,0.13384891,0.52360654,0.25606009,0.14976729,0.47639349,0.74393988,0.32662618,252.35384,123.40898,72.180824,229.59937,358.54422,157.41853,10,0,3,0.098007135,0.13384891,1,1.3662,68.918686,23.715265,116.15458,57.805416,10.781946,19.399862,0,70.572739,113.21043,51.765594,12.69636,82.58654,22.524176,66.0364,14.335087,32.897186,202.22275,78.39637,33.326015,146.35001,0.33644459,6.1699252,3.9699445,9.870409,481.95319,636.99335,51.586025,0,0,23.425066,290.4751,54.30188,97.659187,473.57401,4012,50,168,0.011787265,0.49187401,0.3,0,0,1 496,O(C(=O)Cc1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C,Testosterone phenylacetate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,72.596962,0,0,2,2,2,0,6,0,64,0,2,30,25,77.889412,1.2170221,0,0,27,0,0,34,0,0,3,0,0,1.2484312,-2.9444382,-0.52169782,0.55113256,2.9574645,-2.8629615,-0.44031274,0.61461985,3.0348358,-2.6884463,-0.38880417,0.69092155,3.2102673,41.001038,3,0.088235296,6,68,3,34,2,4,0.11764706,59,0,20.93251,18.362209,17.137465,18.225405,14.39865,11.873115,11.02504,12.427453,6,6,0.68512851,16,0,-0.79651022,-0.38991132,0.029477648,3.3261356,-0.86498052,-0.26386139,0.10133787,3.4103875,-0.53909534,-0.21605732,0.15742157,3.5541847,21.82526,8.4082842,3.8655953,18.364563,7.0307269,3.2179303,4.303874,3,0,1,1,5.441,-6.90415,11.872492,0,1,26,0,5,3,2,2.875,-2.8759999,1.7796816,-1.7796816,0.14990653,0.17479381,123.86674,43.463943,0,8.458519,0,14.708499,0,75.372635,100.97842,0,0,0,27.133842,2.503756,0.8881523,0.5195353,0.074750617,0.11184773,0.4804647,0.037097115,352.14026,205.98865,29.637598,44.346096,190.4977,14.708499,0.5,1,2.875,-2.8759999,0.2292174,0.19819193,0.82693124,0.27134377,0.080320895,0.17306876,0.72865623,0.09274786,327.86694,107.5841,31.846138,68.6194,288.90225,36.773262,8,1,5,0.2292174,0.19819193,1,5.67277,0,13.433075,65.19297,0,16.417963,22.05398,0,105.85911,150.94725,66.652031,11.6736,58.724319,0,13.232388,12.839799,0,275.67474,13.433075,66.652031,43.369999,0.38632196,6.0874629,3.6575024,9.497776,396.48636,593.41571,27.133842,0,0,0,315.44553,25.670774,27.133842,406.56598,2495,57,172,0.057270296,0.64049679,0.6,0,0,0 497,O(C(=O)N(CC)C)c1cc(ccc1)C(N(C)C)C,Rivastigmine,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,43.113445,1,0,0,1,2,0,6,0,40,0,2,18,13,57.46666,1.4366665,0,0,14,0,0,22,0,2,2,0,0,2.4471495,-2.6188278,-0.19417283,0.048630945,2.5165031,-2.6177731,-0.060780153,0.17816648,2.6176746,-2.331969,0.093307897,0.19440341,2.7980087,30.884554,5,0.27777779,6,40,1,18,5,6,0.33333334,33,0,13.706742,11.804782,10.093858,10.844935,8.4515963,6.1465459,3.3944993,4.2507834,1,1,0.67305398,10,0,-0.85653561,-0.36108065,-0.11136905,2.4884543,-0.97280329,-0.23289485,-0.037,2.5856228,-0.51793653,-0.10190118,-0.024247833,2.7508073,16.055555,7.5555553,4.8979592,12.824219,5.9489746,3.8156688,4.2383862,4,0,1,0,2.569,-1.9921401,7.3253007,0,1,6,1,1,4,0,3.016,-3.016,1.4405264,-1.4405264,0.25548753,0.22309075,112.08854,29.78545,0,0,0,0,19.199511,110.69108,24.509808,0,0,13.566921,2.503756,0,0.88707942,0.48430914,0.051451676,0.11292059,0.51569086,0.06146891,277.07486,151.27156,16.070677,35.270187,161.0735,19.199511,0.5,1,3.016,-3.016,0.25862068,0.26856765,0.61156887,0.21546309,0.051451676,0.3884311,0.7845369,0.33697945,191.02052,67.298836,16.070677,121.32454,245.04623,105.25386,5,0,1,0.25862068,0.26856765,1,2.8552001,10.999887,13.565265,0,18.439579,3.185575,98.691559,0,70.572739,3.9819686,95.757675,7.2982998,23.862217,17.248516,0,12.410972,0,70.572739,25.756214,165.3436,32.779999,0.50325835,5.1699252,3.1273744,8.0335073,312.34506,371.94937,13.566921,0,0,0,261.41537,21.703266,13.566921,250.342,654,25,84,0.097821429,0.072793193,0.0,0,0,0 498,O(C(=O)N(CCCCCCN(C(OC1=CC=C[N@H+](C)[CH-]1)=O)C)C)C1=CC=C[N@H+](C)[CH-]1,Distigmine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,68.998962,0,0,1,2,2,0,0,0,64,2,4,30,18,96.91877,1.5143558,0,0,22,0,0,34,0,4,4,0,0,1.4886864,-2.6930938,-0.55171102,0.63437378,2.6325908,-3.3546336,-0.48014274,0.59472311,2.7293749,-2.4366958,-0.40750867,0.70447856,2.885993,49.517036,11,0.3548387,0,65,6,31,11,13,0.41935483,59,0,21.93251,18.388863,14.861443,16.208897,14.346245,10.341576,4.9880338,6.1329932,0,0,0.70095354,19,0,-0.9727959,-0.42259479,0.076773569,2.6520641,-2.2438505,-0.30309838,0.14595176,2.6783817,-0.61570692,-0.21245351,0.12029988,2.8905783,26.253902,14.21,10.453333,21.287048,11.433519,8.3652105,8.1128626,8,2,1,0,2.948,-2.197,11.655876,0,1,12,1,2,9,0,6.3060002,-6.3080001,3.3956978,-3.3956978,0.10762049,0.12951943,196.11635,76.145691,8.5307722,0,0,0,55.637047,58.829472,75.404266,8.5307722,0,27.133842,5.0075121,0,0.82833511,0.34205681,0.062857635,0.17166491,0.65794319,0.10880727,423.55734,174.90587,32.141354,87.778404,336.42987,55.637047,0.47368422,0.89999998,6.3060002,-6.3080001,0.12369172,0.15298034,0.4639501,0.22422215,0.12835634,0.5360499,0.77577782,0.40769356,237.23425,114.6528,65.633186,274.10147,396.68292,208.46828,10,0,2,0.12369172,0.15298034,1,0.85898,6.2486277,20.881901,21.999775,36.879158,0,142.07561,36.879158,105.00145,75.473625,47.724434,11.35094,75.972839,6.2486277,0,10.486856,36.879158,180.47507,51.512428,131.58875,67.959999,0.36176345,5.9541965,4.1020565,9.4602604,511.33572,597.09802,27.133842,0,0,0,360.18088,84.005547,27.133842,418.53799,3373,39,142,0.15489291,0.092193097,0.1,0,0,0 499,O(C(=O)N1CCc2c(cccc2)C1c1ccccc1)C1C2CCN(C1)CC2,Solifenacin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,61.620617,0,0,2,3,2,0,12,0,53,0,2,27,22,73.326424,1.3835175,0,0,23,0,0,26,0,2,2,0,0,1.3077155,-2.8768694,-0.54497367,0.5899933,2.8261113,-2.9293811,-0.46105647,0.68728805,2.8034556,-2.6191719,-0.41311508,0.72448856,3.0770042,35.257381,3,0.096774191,12,57,1,31,2,4,0.12903225,44,0,18.216969,15.588875,13.877951,15.355161,13.292827,10.117683,7.727016,9.5993195,2,2,0.69904965,11,0,-0.8528381,-0.38199326,0.060211703,2.9045234,-0.95442325,-0.27895236,0.13997157,2.945951,-0.52139395,-0.2056841,0.15955067,3.1573722,18.992716,8.3935947,3.8959417,14.929017,6.5325789,3.0098493,3.6120365,4,0,1,0,4.0939999,-4.1290498,10.634214,0,1,26,1,5,7,1,4.2509999,-4.2519999,1.8418578,-1.8418578,0.19779849,0.16674531,90.36544,54.970135,0,0,0,0,19.199511,59.114208,110.29414,0,0,13.566921,2.503756,0,0.89923209,0.52991873,0.045914371,0.1007679,0.4700813,0.054853532,314.74393,185.47902,16.070677,35.270187,164.53508,19.199511,0.45454547,0.83333331,4.2509999,-4.2519999,0.18348624,0.19049859,0.72546715,0.37995735,0.045914371,0.27453285,0.62004268,0.2286185,253.92374,132.99043,16.070677,96.090378,217.02368,80.019699,6,0,5,0.18348624,0.19049859,0.4074074,3.9603701,0,13.565265,17.468536,73.758316,13.967521,18.868406,0,158.78867,41.718781,23.862217,10.4681,34.862103,6.2486277,4.4107962,20.007343,0,215.39388,81.074951,0,32.779999,0.41972107,5.9541965,3.3109968,9.2434607,350.0141,518.52252,13.566921,0,0,0,294.89218,21.703266,13.566921,362.47299,1754,45,150,0.040704433,0.2800132,0.8,0,0,0 500,O(C(=O)NC(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)CN(NC(=O)C(NC(OC)=O)C(C)(C)C)Cc1ccc(cc1)-c1ncccc1)C,Atazanavir,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,113.76723,0,0,4,6,7,0,18,0,103,5,12,51,34,157.70418,1.5311086,0,0,38,0,0,52,0,6,7,0,0,1.822313,-2.7261882,-0.50912035,0.55027115,2.7189248,-2.8980999,-0.44080427,0.64808768,2.7118037,-2.4759853,-0.34889722,0.70911735,2.963748,69.13076,14,0.26415095,18,105,4,53,7,22,0.41509435,83,0,37.769009,30.727406,24.936275,27.241911,24.009607,16.785696,11.282363,13.901415,4,4,0.71958119,19,0,-0.86265206,-0.39001176,0.058539465,3.1117496,-1.1775231,-0.26386139,0.10276919,3.0884104,-0.53302246,-0.19061941,0.14737007,3.3508778,45.38982,21.922937,15.575987,34.812027,16.719553,11.831964,11.412579,13,5,0,2,4.737,-6.6041398,19.671206,0,1,18,0,3,16,3,9.6879997,-9.6879997,4.8546772,-4.8546772,0.074369289,0.080008663,197.70369,112.85432,6.2919211,34.476051,23.273705,12.949531,38.399021,37.628201,235.03511,0,0,27.133842,36.691772,13.185725,0.80450088,0.45083076,0.099289671,0.19549912,0.54916924,0.096209459,623.98926,349.67465,77.011337,151.63359,425.94824,74.622253,0.47368422,0.89999998,9.6879997,-9.6879997,0.080511972,0.075350948,0.63444608,0.29458553,0.099289671,0.36555392,0.70541447,0.26626423,492.09091,228.48726,77.011337,283.53198,547.13562,206.52063,10,1,3,0.080511972,0.075350948,0.72549021,4.4779701,97.30571,44.938164,88.138763,18.439579,6.37115,89.636139,0,234.87489,0,266.12009,19.408159,117.44864,45.172546,71.920479,24.785706,5.9423227,266.24054,43.59042,270.72382,171.22,0.24573661,6.7279205,3.9973493,11.115432,775.62286,979.55444,59.95026,0,0,26.468767,556.05884,69.305595,99.985947,704.86896,10532,77,254,0.060584392,0.86856759,0.4,4,4,1 501,O(C(=O)NC)c1cc2c(N(C3N(CC[C@@]23C)C)C)cc1,Eserine,,,0,Fourches,,,,,,,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,0/4,Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,45.306652,1,1,0,0,2,0,6,0,41,1,3,20,13,62.062721,1.5137249,0,0,15,0,0,21,0,3,2,0,0,1.753095,-2.6119509,-0.37809622,0.35921034,2.8099303,-2.7267303,-0.23798621,0.53700781,2.7932613,-2.3480465,-0.14234585,0.58273453,3.0871067,30.451347,1,0.045454547,6,43,1,22,3,3,0.13636364,36,0,14.491199,12.434539,10.223615,10.922285,9.4693813,6.9432945,3.6302624,4.3972301,2,1,0.71543503,10,0,-0.85374212,-0.399975,-0.087634049,2.8368411,-1.1624569,-0.29052898,0.069564424,2.8817754,-0.52405947,-0.16654339,0.088896051,3.1029758,14.917356,5.3252597,2.2940443,11.86419,4.1805182,1.7837925,2.479923,5,1,1,0,1.719,-1.8891,7.6524911,0,1,14,1,3,1,0,3.7739999,-3.7739999,1.5953536,-1.5953536,0.22908099,0.20982391,111.37674,33.157036,0,8.6190128,0,0,19.199511,94.151939,18.747677,0,0,13.566921,2.503756,0.13689101,0.8825478,0.42827377,0.053763669,0.1174522,0.57172626,0.063688524,266.0524,129.10719,16.207567,35.407078,172.35229,19.199511,0.5,1,3.7739999,-3.7739999,0.20667727,0.22204557,0.55360019,0.18304555,0.053763669,0.44639981,0.81695443,0.39263612,166.88803,55.18082,16.207567,134.57146,246.27867,118.36389,5,0,3,0.20667727,0.22204557,1,1.7739,32.134953,10.44095,3.5531414,18.439579,3.185575,98.691559,0,52.929554,18.868406,65.188408,7.8315701,23.862217,14.124202,21.135065,11.982144,2.7567475,71.797958,25.756214,132.01758,44.810001,0.49991596,5.4594316,3.0245383,8.3512745,301.4595,384.8735,13.566921,0,0,5.6825762,232.00693,32.893829,19.249496,275.35199,760,36,112,0.19416597,0.063647307,0.0,0,0,0 502,O(C(=O)Nc1[nH]c2c(n1)cccc2)C,Carbendazim,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,26.745136,1,1,0,0,3,0,9,0,23,3,6,14,7,40.228386,1.7490603,0,0,9,0,0,9,0,3,2,0,0,1.8221613,-2.2184329,-0.61886328,0.62406749,2.2401946,-2.3503022,-0.55689913,0.70781308,2.3151288,-1.9529003,-0.43451902,0.79589951,2.5511081,15.352863,1,0.06666667,10,24,1,15,2,3,0.2,13,0,9.9662552,7.5731111,5.309401,6.1378284,6.7920251,4.0910606,1.8273503,2.6498299,0,0,0.78962445,8,0,-0.81439441,-0.44846219,0.085359119,2.170696,-0.99335849,-0.30645102,0.16581273,2.2788959,-0.48232564,-0.20783079,0.20280983,2.481982,10.515555,4.6799998,2.5344,6.9443893,2.9801309,1.5691129,1.4782277,5,2,1,0,1.232,-2.68523,5.1463962,0,1,10,1,2,1,0,2.8099999,-2.8110001,1.5372329,-1.5372329,0.23872627,0.21065997,24.997658,43.256805,0,17.238026,15.681574,0,19.199511,24.509808,24.509808,0,0,19.249496,0.13689101,2.6406472,0.7027058,0.37115541,0.11507162,0.2972942,0.62884462,0.18222257,134.5121,71.046654,22.027035,56.908119,120.37357,34.881084,0.5,1,2.8099999,-2.8110001,0.27758008,0.20277481,0.44777799,0.40543947,0.11435649,0.55222201,0.59456056,0.43786553,85.71376,77.609314,21.890144,105.70647,113.81091,83.816322,4,0,2,0.27758008,0.20277481,1,1.7412,0,42.112919,27.785418,0,0,35.383869,0,74.861008,0,25.761309,5.2121401,34.862103,16.78553,16.78553,0,24.198118,70.572739,7.3166366,35.383869,67.010002,0.61744827,4.9068904,2.8005028,7.2853322,191.42023,242.12776,13.566921,0,0,5.6825762,112.29151,37.384842,30.614649,191.19,314,17,70,0.24032332,0.059407573,0.0,0,0,1 503,O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c1ccccc1)C,Mebendazole,,,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,0,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Positive,1,42.534309,0,0,1,1,4,0,15,0,35,3,7,22,13,57.909412,1.6545547,0,0,16,0,0,13,0,3,3,0,0,1.5089828,-2.2206304,-0.64035058,0.66765618,2.2644584,-2.3503358,-0.55687815,0.76337951,2.3459916,-1.9529682,-0.47628269,0.83228415,2.5896647,20.683691,3,0.125,16,37,2,24,2,5,0.20833333,19,0,15.526733,11.790761,9.1188021,10.698306,10.669035,6.6165519,4.1487174,5.9494896,0,0,0.77159804,13,0,-0.81421065,-0.4347257,0.085448802,2.3901005,-0.99336302,-0.30727097,0.16811891,2.488755,-0.48233125,-0.21421787,0.20356536,2.70137,16.84375,7.7134986,4.1103301,11.041333,4.9442496,2.592,2.4814141,6,2,1,0,2.7839999,-4.75804,8.210639,0,1,16,1,3,3,0,3.98,-3.9809999,2.0275717,-2.0275717,0.1809938,0.15970714,29.414736,60.318348,0,25.696545,15.681574,0,19.199511,36.764713,61.274521,0,0,19.249496,13.703812,2.6406472,0.7517994,0.47063234,0.12535559,0.24820058,0.52936763,0.12284499,213.46886,133.63319,35.593956,70.475044,150.31071,34.881084,0.46153846,0.85714287,3.98,-3.9809999,0.19597989,0.1431801,0.55015093,0.49374488,0.12487349,0.44984907,0.50625515,0.32497561,156.21201,140.19585,35.457066,127.7319,143.74806,92.274841,7,1,3,0.19597989,0.1431801,1,2.9721999,0,47.800529,27.785418,0,30.233366,35.383869,0,145.43375,0,25.761309,8.1995897,58.724319,16.78553,16.78553,6.37115,24.198118,141.14548,13.004248,35.383869,84.080002,0.46637034,5.5849624,3.4118721,8.5956364,283.94391,382.70963,27.133842,0,0,5.6825762,179.94257,45.843361,44.181568,295.298,1138,32,114,0.50467265,0.4654029,0.1,0,0,1 504,O(C(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)Cc1ccccc1)C,Aspartame,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,42.852276,0,0,2,4,5,0,6,0,39,4,9,21,11,64.159424,1.6451135,0,0,14,0,0,18,0,2,5,0,0,2.5226054,-2.5432665,-0.53061908,0.57760328,2.5927744,-2.8140571,-0.4968271,0.60162342,2.4449298,-2.2914238,-0.39504194,0.70123738,2.8318818,24.467726,7,0.33333334,6,39,3,21,4,9,0.42857143,30,0,15.828063,11.613222,8.4556656,9.4138489,9.9347591,6.3319974,4.0116372,5.1161566,2,0,0.77862722,11,0,-0.81466621,-0.40024006,0.078257337,2.5145469,-1.3636259,-0.37995088,0.10073482,2.4613974,-0.50168252,-0.22111547,0.17079124,2.7580826,19.047619,9.9039783,7.1999998,14.304854,7.322803,5.2599206,4.988173,7,4,1,0,-0.018999999,-1.56977,7.6786485,0,1,6,1,1,7,0,5.4039998,-5.4039998,2.4559705,-2.4559705,0.11596914,0.13944127,50.760513,54.501133,20.383986,8.6190128,23.273705,29.416998,0,2.2085397,61.274521,0,0,0,40.700764,17.059307,0.64162457,0.39339301,0.18741192,0.35837546,0.60660696,0.17096354,197.74771,121.24313,57.760071,110.45078,186.95535,52.690701,0.45454547,0.83333331,5.4039998,-5.4039998,0.12194671,0.18319763,0.45620307,0.39339301,0.18741192,0.54379696,0.60660696,0.35638502,140.60109,121.24313,57.760071,167.59738,186.95535,109.83732,6,0,1,0.12194671,0.18319763,1,-0.31112999,50.90794,20.749712,90.550476,25.385227,3.185575,54.252274,0,88.215919,18.868406,0,7.4320898,82.58654,0,43.395977,11.149512,32.897186,125.95274,20.749712,35.383869,118.72,0.45371634,5.3923173,3.2524941,8.5032482,308.19849,377.9819,27.133842,0,0,5.6825762,161.92554,44.870285,77.692749,294.30701,1000,27,96,0.10861442,0.091602951,0.0,0,0,0 505,O(C(=O)[C@@]1(CCC=C[C@H]1N(C)C)c1ccccc1)CC,Tilidine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.960239,1,0,0,1,2,0,6,0,43,0,2,20,16,57.800591,1.3441998,0,0,17,0,0,23,0,1,2,0,0,2.2964616,-2.7226219,-0.53866172,0.59143627,2.7251084,-2.7851703,-0.44129515,0.68695742,2.7182646,-2.4601343,-0.40134108,0.7324394,2.9783065,29.997761,4,0.19047619,6,44,2,21,4,5,0.23809524,36,0,14.587576,12.503833,11.240123,12.303119,9.6250629,7.1844835,5.3349338,6.6514306,2,0,0.6708017,8,0,-0.85455084,-0.38155764,0.059539214,2.8099546,-0.95640057,-0.2676971,0.13853331,2.8398817,-0.51709104,-0.18376094,0.16093168,3.0620568,16.371881,7.3198571,3.2766211,13.196369,5.8283377,2.5856757,3.8456447,3,0,1,0,3.4460001,-2.8541,8.1810284,0,1,12,1,2,5,0,3.279,-3.28,1.4932393,-1.4932393,0.18388693,0.21078914,58.595978,57.605152,0,0,0,14.708499,0,84.83622,85.784325,0,0,0,13.566921,2.503756,0.90308851,0.58781713,0.050600231,0.096911505,0.41218287,0.04631127,286.82169,186.69122,16.070677,30.779177,130.90964,14.708499,0.5,1,3.279,-3.28,0.20097591,0.24695122,0.62259668,0.32765511,0.12777196,0.37740332,0.67234486,0.24963135,197.73724,104.06355,40.580486,119.86362,213.53731,79.283134,4,0,2,0.20097591,0.24695122,0.44999999,2.7677,0,10.869778,38.844074,20.926258,3.185575,65.794373,0,123.50229,37.736813,33.326015,8.0601997,34.862103,3.1243138,0,7.1675434,0,161.23911,28.671722,99.120392,29.540001,0.48464775,5.3923173,2.7326524,8.4120722,317.60086,407.53622,13.566921,0,0,0,270.45038,17.212255,13.566921,273.37601,712,35,100,0.069684789,0.13224342,0.0,0,0,0 506,O(C(=O)[C@H](O)c1ccccc1)C1C[C@@H]2N([C@H](C1)CC2)C,Homatropine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,45.668652,1,0,0,1,3,0,6,0,41,1,4,20,15,58.66608,1.43088,0,0,16,0,0,21,0,1,3,0,0,1.4996718,-2.7522078,-0.62268829,0.63840264,2.8492546,-2.8034554,-0.55353373,0.68105483,2.8509791,-2.4942393,-0.47439852,0.75917453,3.1043973,27.811346,3,0.13636364,6,43,1,22,3,4,0.18181819,36,0,14.112519,11.735503,10.02458,10.828063,9.6478672,7.3032846,5.4375238,6.432653,3,0,0.71773452,11,0,-0.85981363,-0.39791137,0.07624428,2.7782636,-0.95955056,-0.33116108,0.11999407,2.7969062,-0.53000486,-0.2326967,0.17895487,3.006249,14.917356,6.405827,3.2766211,12.553123,5.3384519,2.7112906,3.3507121,4,1,1,0,2.5780001,-2.56672,7.7035904,0,1,15,1,3,6,0,3.3840001,-3.3840001,1.6574513,-1.6574513,0.1784693,0.22751483,61.74194,34.76263,0,4.9049287,10.324173,14.708499,0,60.252483,61.274521,0,0,0,13.566921,10.271297,0.82020026,0.53480965,0.08770261,0.17979971,0.46519032,0.092097096,222.93649,145.36522,23.838217,48.870888,126.44217,25.032671,0.45454547,0.83333331,3.3840001,-3.3840001,0.19473995,0.2393617,0.67546374,0.32126158,0.08770261,0.32453626,0.67873842,0.23683366,183.59604,87.321274,23.838217,88.211357,184.48611,64.373138,6,0,3,0.19473995,0.2393617,0.5,1.9839,25.385227,10.869778,49.294689,0,3.185575,32.897186,0,88.215919,81.942268,0,7.51998,34.862103,28.509541,0,24.086811,0,163.68954,7.7454643,32.897186,49.77,0.49991596,5.4594316,3.2230086,8.327034,271.8074,383.63489,13.566921,0,0,0,208.70059,17.212255,27.133842,275.34799,854,30,106,0.032086793,0.060815759,0.0,0,0,0 507,O(C(=O)c1c2c([nH]c1)cccc2)C1CC2N3CC(=O)C(C2)CC3C1,Dolasetron,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,51.381859,0,0,1,1,3,0,9,0,44,1,4,24,17,66.310921,1.5070664,0,0,19,0,0,20,0,2,3,0,0,1.2048131,-2.920296,-0.59991395,0.66119289,2.89185,-2.9720843,-0.54598397,0.71466351,2.8675709,-2.6637034,-0.47437665,0.78758699,3.1448572,28.33614,2,0.071428575,10,48,2,28,2,3,0.10714286,36,0,16.258783,13.403645,11.231687,12.26722,11.686673,8.7436161,6.52424,7.7323127,2,2,0.75058025,13,0,-0.86010247,-0.40096828,0.068868525,2.9092419,-0.95544523,-0.33447856,0.1379797,2.9145954,-0.51848352,-0.23722938,0.16920164,3.1457305,16.193878,6.3106575,2.8233333,12.708759,4.8967171,2.1729269,2.5929666,5,1,1,0,2.665,-3.29583,8.9671106,0,1,23,1,5,2,1,3.5190001,-3.52,1.7981433,-1.7981433,0.16467197,0.20013906,78.865173,54.428883,0,17.077532,0,14.708499,0,47.060158,36.764713,0,0,0,27.133842,2.6406472,0.84037936,0.4076345,0.10684136,0.15962063,0.5923655,0.052779276,234.19646,113.59936,29.774488,44.482986,165.08009,14.708499,0.46153846,0.85714287,3.5190001,-3.52,0.22904234,0.23011364,0.63198322,0.3743054,0.16644038,0.36801681,0.62569463,0.20157643,176.12073,104.31122,46.383514,102.55872,174.36823,56.175205,7,1,5,0.22904234,0.23011364,0.45833334,2.5190001,0,16.557388,66.080223,18.439579,31.458588,0,0,92.504196,75.473625,0,8.8749199,58.724319,3.1243138,21.196325,17.618162,4.7171016,163.26071,31.872654,0,62.400002,0.46012789,5.8073549,3.4018753,8.8495045,278.67944,432.17227,27.133842,0,0,5.6825762,202.24976,25.670774,32.816418,324.38,1368,41,140,0.19193472,0.26183867,0.1,0,0,0 508,O(C(=O)c1ccc(N)cc1)CC,Benzocaine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,25.878723,1,1,0,0,1,0,6,0,23,1,2,12,8,35.458851,1.5416893,0,0,9,0,0,11,0,1,2,0,0,2.2673137,-2.3722854,-0.50519687,0.50948757,2.3639879,-2.389951,-0.34326074,0.62299097,2.3764408,-2.1445439,-0.314785,0.63990867,2.602216,14.239277,2,0.16666667,6,23,1,12,3,3,0.25,16,0,8.9746914,6.9103546,5.5165076,6.2675848,5.736382,3.7640727,2.7784741,3.6734333,0,0,0.72240645,8,0,-0.81295204,-0.38202181,0.042693961,2.1298099,-1.3342739,-0.23838578,0.12770256,2.2183263,-0.51356655,-0.18519329,0.12920143,2.4126401,10.083333,4.8888888,3.1141868,7.0966797,3.3177083,2.0531466,1.9620595,3,2,1,0,1.516,-1.8147,4.7175989,1,1,6,1,1,2,0,2.5,-2.5,1.0957258,-1.0957258,0.26813489,0.28447548,21.704248,40.54361,17.238026,0,0,14.708499,0,67.767296,0,0,0,0,13.566921,9.1548758,0.79732734,0.48996854,0.12303102,0.20267269,0.51003146,0.079641663,147.25317,90.48909,22.721796,37.430294,94.194382,14.708499,0.5,1,2.5,-2.5,0.2536,0.36000001,0.62303281,0.38845605,0.12303102,0.37696722,0.61154395,0.2539362,115.06386,71.741409,22.721796,69.619614,112.94206,46.89782,4,0,1,0.2536,0.36000001,1,1.4455,32.897186,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,0,36.082764,4.6810899,34.862103,0,0,3.185575,2.7567475,103.46992,28.671722,33.326015,52.32,0.65002245,4.5849624,2.6897535,6.831584,184.68347,228.66904,13.566921,0,0,17.742489,123.60899,17.212255,31.30941,165.192,211,14,54,0.055393651,0.010703798,0.0,0,0,0 509,O(C(=O)c1ccc(N)cc1)CCCC,Butyl Aminobenzoate,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,32.065895,1,0,0,1,1,0,6,0,29,1,2,14,10,42.224342,1.4560118,0,0,11,0,0,15,0,1,2,0,0,2.1520786,-2.5679917,-0.50506037,0.50948757,2.5317011,-2.4944212,-0.34325829,0.62299097,2.6384592,-2.331738,-0.31478459,0.63990867,2.7678344,18.612104,4,0.2857143,6,29,1,14,5,5,0.35714287,22,0,10.388906,8.3245678,6.9307213,7.6817985,6.736382,4.7640724,3.7784741,4.6734333,0,0,0.6963132,10,0,-0.81296474,-0.37874371,0.042693961,2.2585773,-1.3342767,-0.23818196,0.12770256,2.3451793,-0.5283401,-0.18512011,0.12920272,2.5168912,12.071428,6.4775085,4.3878117,8.9811068,4.6984754,3.1211479,3.0141077,3,2,1,0,2.572,-2.5316899,5.6556087,1,1,6,1,1,4,0,2.5,-2.5,1.2026137,-1.2026137,0.24430998,0.25896296,38.765793,40.54361,17.238026,0,0,14.708499,0,57.720928,27.44899,0,0,0,13.566921,9.1548758,0.82920057,0.49232432,0.10368259,0.17079945,0.50767565,0.067116849,181.71735,107.89172,22.721796,37.430294,111.25593,14.708499,0.5,1,2.5,-2.5,0.2536,0.36000001,0.68231636,0.32736567,0.10368259,0.31768361,0.67263436,0.21400101,149.52803,71.741409,22.721796,69.619614,147.40623,46.89782,5,0,1,0.2536,0.36000001,1,2.2256999,32.897186,7.7454643,10.999887,20.926258,27.047791,0,0,70.572739,37.736813,36.082764,5.6044898,34.862103,0,0,3.185575,2.7567475,141.20674,28.671722,33.326015,52.32,0.59167278,4.8073549,3.0235333,7.262784,219.14764,277.5274,13.566921,0,0,17.742489,155.22598,17.212255,31.30941,193.246,350,16,62,0.14532967,0.030867813,0.0,0,0,0 510,O(C(=O)c1ccc(N)cc1)CCN(CC)CC,Procaine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,40.019859,1,0,0,1,2,0,6,0,37,1,3,17,12,54.205498,1.4650134,0,0,13,0,0,20,0,2,2,0,0,2.1465437,-2.6683707,-0.22727312,0.12392076,2.5710793,-2.7461231,-0.054522671,0.25714323,2.5215604,-2.3931015,0.055369794,0.21110429,2.8357272,26.05814,6,0.35294119,6,37,1,17,6,7,0.41176471,30,0,12.673362,10.478889,8.6378279,9.3889055,8.1682339,5.9198627,3.9855807,4.8805399,0,0,0.68638623,11,0,-0.85589153,-0.38251999,-0.036079243,2.4152577,-1.3342789,-0.26386139,0.054200001,2.4288814,-0.52180588,-0.12444669,0.0015694717,2.6612637,15.058824,8.1632652,5.4444447,11.85678,6.3235188,4.1628418,4.4103866,4,2,1,0,1.734,-2.0397999,6.887661,1,1,6,1,1,6,0,3.3099999,-3.3099999,1.4663229,-1.4663229,0.20039879,0.21151876,73.285049,40.54361,17.238026,0,0,14.708499,0,75.404266,37.495354,0,0,0,13.566921,9.1548758,0.86698383,0.48195827,0.080746524,0.13301617,0.51804173,0.052269641,243.96631,135.62141,22.721796,37.430294,145.77518,14.708499,0.45454547,0.83333331,3.3099999,-3.3099999,0.19154079,0.27190334,0.61194772,0.25494769,0.080746524,0.38805228,0.74505234,0.30730575,172.20001,71.741409,22.721796,109.19659,209.65518,86.474792,6,0,1,0.19154079,0.27190334,1,1.7674,32.897186,10.869778,10.999887,76.244995,27.047791,0,0,70.572739,0,69.408775,6.8924899,34.862103,3.1243138,0,3.185575,2.7567475,103.46992,83.990456,66.652031,55.560001,0.52255934,5.0874629,3.2634485,7.8330927,281.39661,344.28864,13.566921,0,0,17.742489,213.91595,17.212255,31.30941,236.315,618,21,76,0.11712421,0.019527862,0.0,0,0,0 511,O(C(=O)c1ccc(NC(N)=N)cc1)c1cc2c(cc(cc2)C(N)=N)cc1,Nafamostat,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,51.879482,0,0,2,4,3,0,16,0,43,5,8,26,16,69.522255,1.6167966,0,0,19,0,0,17,0,5,2,0,0,1.4067903,-2.3043566,-0.72150385,0.77191627,2.2462971,-2.5484724,-0.60949868,0.87448871,2.4078727,-1.9337496,-0.55790758,0.94397074,2.5905404,20.798519,4,0.14285715,17,45,3,28,2,6,0.21428572,25,0,18.681435,13.744699,10.273502,12.26722,12.418724,7.7371578,5.5474348,7.8989797,0,0,0.75142735,16,0,-0.84473485,-0.47336456,0.10839945,2.4369683,-1.3706509,-0.34530324,0.19775178,2.5773895,-0.42811918,-0.23133601,0.23688123,2.7583704,20.727041,9.4674559,5.75,13.284348,5.9489803,3.5621002,3.039551,7,7,1,1,3.6210001,-6.17976,9.8162804,0,1,19,1,3,5,1,6.2519999,-6.2519999,2.6187921,-2.6187921,0.11408696,0.1464652,11.116631,51.112381,11.190562,76.014664,0,14.708499,0,90.201408,36.764713,0,0,0,40.464287,13.43913,0.80113196,0.52424085,0.15623623,0.19886804,0.47575912,0.042631816,276.40036,180.86954,53.903416,68.611916,164.14273,14.708499,0.5,1,6.2519999,-6.2519999,0.10140755,0.1359565,0.54837215,0.51143819,0.15623623,0.45162782,0.48856181,0.29539159,189.19513,176.45245,53.903416,155.81714,168.55981,101.91373,8,0,3,0.10140755,0.1359565,1,2.6484399,76.794266,29.983227,0,0,30.233366,0,0,244.92171,0,8.0001755,10.19014,23.862217,10.999887,63.343933,11.614578,91.707802,176.43184,11.972477,0,138.07001,0.41210872,5.8073549,3.745039,9.0559549,345.01227,462.29086,13.566921,0,0,41.167557,182.07718,44.084393,90.219452,347.37799,1951,39,134,0.084562995,0.16212647,0.2,0,0,1 512,O(C(=O)c1ccc(NC(N)=N)cc1)c1ccc(cc1)CC(OCC(=O)N(C)C)=O,Camostat,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,58.279446,0,0,2,4,4,0,12,0,51,3,7,29,16,85.137993,1.6693724,0,0,20,0,0,22,0,4,5,0,0,1.6067532,-2.4813659,-0.64266944,0.70316595,2.4501297,-2.6202786,-0.53807992,0.69329274,2.4036143,-2.200058,-0.49986199,0.85431087,2.7041886,32.736553,8,0.26666668,12,52,4,30,4,11,0.36666667,36,0,21.38854,16.098822,12.033015,13.68987,13.740091,8.6235237,4.9533944,6.8240647,0,0,0.76496351,19,0,-0.85535783,-0.42792138,0.082634762,2.4358735,-1.3705899,-0.35245717,0.11893941,2.5018592,-0.49912953,-0.21605732,0.19305076,2.7138114,25.262222,12.7575,9.3471603,17.48419,8.7036142,6.3095436,5.2474356,9,4,1,0,2.2909999,-4.3587799,10.72181,0,1,13,1,2,8,1,6.625,-6.6259999,3.0641141,-3.0641141,0.097506098,0.120708,89.50856,59.813694,14.951293,50.157627,12.949531,29.416998,0,75.737961,24.509808,0,0,0,55.401321,9.2917662,0.74614698,0.39109743,0.15339619,0.25385305,0.60890257,0.10045686,314.67896,164.94086,64.693092,107.05962,256.7977,42.366531,0.47368422,0.89999998,6.625,-6.6259999,0.099471696,0.12828252,0.46092853,0.39109743,0.15339619,0.5390715,0.60890257,0.38567528,194.39133,164.94086,64.693092,227.34723,256.7977,162.65414,10,0,2,0.099471696,0.12828252,1,1.38504,43.897076,43.783871,58.724319,20.926258,30.233366,84.662781,0,172.81744,0,8.0001755,10.67363,82.58654,14.124202,31.671967,11.614578,53.664684,160.01389,43.575062,65.794373,134.81,0.37091795,5.9068904,4.0282211,9.3620033,421.73856,520.83398,40.700764,0,0,23.425066,251.709,63.055614,81.868317,398.41901,2922,39,140,0.03590956,0.35070038,0.0,0,0,0 513,O(C(=O)c1ccc(NCCCC)cc1)CCN(C)C,Tetracaine,,,0,Fourches,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/3,Fourches LiuZ_Pfizer Ekins,Negative,0,46.207031,1,0,0,1,2,0,6,0,43,1,3,19,14,60.686924,1.4113239,0,0,15,0,0,24,0,2,2,0,0,2.1136568,-2.6051929,-0.22741172,0.067933425,2.5328927,-2.6981637,-0.081631191,0.25071019,2.6429801,-2.3418305,0.055369761,0.19400796,2.7986786,31.750969,8,0.42105263,6,43,1,19,6,9,0.47368422,36,0,14.087576,12.108645,10.344935,11.096012,9.130229,6.7896056,4.2784739,5.1734333,0,0,0.66969079,14,0,-0.85868323,-0.38281757,-0.10212937,2.4334555,-0.98143989,-0.26386139,0.041888509,2.5046797,-0.52719647,-0.12466826,-0.006366997,2.6978559,17.052631,9.8336487,7.3727999,13.794971,7.8545308,5.8306751,5.7027907,4,1,1,0,2.7679999,-2.5051601,7.8356328,0,1,6,1,1,8,0,3.279,-3.279,1.531018,-1.531018,0.19193068,0.20258096,107.80431,40.54361,8.6190128,0,0,14.708499,0,104.19831,27.44899,0,0,0,13.703812,2.503756,0.90324527,0.46272567,0.050723102,0.09675473,0.53727436,0.046031628,288.61423,147.85486,16.207567,30.916067,171.67543,14.708499,0.5,1,3.279,-3.279,0.19335163,0.26501983,0.60145122,0.20413458,0.050723102,0.39854875,0.79586542,0.34782565,192.18188,65.22718,16.207567,127.3484,254.3031,111.14083,7,0,1,0.19335163,0.26501983,1,2.6170001,0,28.880529,10.999887,57.805416,27.047791,65.794373,0,70.572739,37.736813,36.082764,7.86762,34.862103,3.1243138,0,3.185575,20.767498,108.30955,65.55088,99.120392,41.57,0.48546076,5.2479277,3.5352962,8.1363277,319.5303,394.76279,13.566921,0,0,5.6825762,263.62393,17.212255,19.249496,264.36899,892,22,84,0.23312649,0.079713546,0.0,0,0,0 514,O(C(=O)c1ccc(NCCCC)cc1)CCOCCOCCOCCOCCOCCOCCOCCOCCOC,Benzonatate,0,Zhu LD,,,,,,,,,,,,,,,,,,,-1,0,Chen,0/2,Zhu Chen,Negative,0,98.062027,0,0,2,3,10,0,6,0,95,1,11,42,29,135.29604,1.4241688,0,0,30,0,0,53,0,1,11,0,0,1.6966568,-2.6050131,-0.16559465,0.058272056,2.5475729,-2.6737304,0.025302488,0.123,2.6429796,-2.3437107,0.1057,0.10718508,2.7984772,78.717972,32,0.76190478,6,95,1,42,29,33,0.78571427,88,0,30.187895,25.649374,20.658644,21.409719,20.774387,14.894676,8.2784739,9.1734333,0,0,0.71939224,38,0,-0.83028221,-0.35476676,-0.10173982,2.5581589,-0.98143643,-0.20645599,-0.037,2.5687885,-0.52719438,-0.10606375,-0.054299999,2.7834513,40.023811,32.395061,27.083334,36.967331,29.861469,24.930531,26.283306,12,1,0,2,-0.08134,-3.8910301,16.187717,0,1,6,0,1,32,3,7.5089998,-7.5089998,4.5805273,-4.5805273,0.064158462,0.083115272,85.486549,452.53488,8.6190128,0,0,14.708499,0,57.720928,27.44899,0,0,0,13.703812,25.037561,0.92200065,0.1808237,0.05653527,0.077999376,0.81917632,0.021464108,631.81036,123.91129,38.741375,53.449871,561.34894,14.708499,0.5,1,7.5089998,-7.5089998,0.084432013,0.11572779,0.46096078,0.12806958,0.05653527,0.53903925,0.87193042,0.48250395,315.87808,87.760986,38.741375,369.38214,597.49921,330.64078,19,0,1,0.084432013,0.11572779,1,2.8346,0,25.756214,109.99888,395.11224,27.047791,35.383869,0,70.572739,37.736813,36.082764,15.85502,133.8611,0,0,3.185575,20.767498,108.30955,402.8577,68.709885,121.4,0.27619544,6.3923173,4.9843016,10.398538,685.26025,839.25006,36.100727,0,0,5.6825762,586.17798,17.212255,41.783302,603.75,11488,45,174,0.1140663,0.13925378,1.0,3,4,0 515,O(C(=O)c1ccc(cc1)C)c1cc(ccc1OC(=O)c1ccc(cc1)C)C(O)CNC(C)(C)C,Bitolterol ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu Rodgers,Negative,0,75.060585,0,0,3,4,4,0,18,0,65,2,6,34,26,91.658241,1.4101268,0,0,28,0,0,31,0,1,5,0,0,1.6096494,-2.7031574,-0.57777667,0.65574962,2.6268506,-2.7885549,-0.51241982,0.66392052,2.6307247,-2.4328275,-0.44161904,0.77500707,2.8915837,40.297417,7,0.19444445,18,67,2,36,7,10,0.27777779,47,0,24.880104,20.215517,17.635309,19.758783,16.013859,11.164188,9.077692,11.795261,1,1,0.70834643,15,0,-0.84423721,-0.38677642,0.066773124,2.6949499,-1.1526151,-0.28361621,0.11999828,2.7803452,-0.52300078,-0.21384485,0.18438043,2.957397,28.569445,12.991926,9.1192188,21.655809,9.7597761,6.8072996,6.2163482,6,2,1,1,5.89674,-7.08043,13.294193,0,1,18,0,3,8,2,5.2659998,-5.2659998,2.6234925,-2.6234925,0.11391097,0.14709948,90.120964,56.089561,25.536053,0,10.324173,29.416998,0,169.47635,65.691597,0,0,0,32.141354,7.9044313,0.83606595,0.56546724,0.082279973,0.16393407,0.43453279,0.081654102,406.91452,275.21375,40.045784,79.786957,211.48775,39.741173,0.46666667,0.875,5.2659998,-5.2659998,0.12039499,0.17090771,0.78117341,0.37286788,0.082279973,0.21882658,0.62713212,0.13654661,380.19827,181.47534,40.045784,106.50322,305.22614,66.457436,8,0,3,0.12039499,0.17090771,1,5.2588401,65.395752,15.490929,0,18.439579,63.652306,0,0,194.07503,6.4686494,177.11693,13.15435,47.724434,47.385002,18.01075,32.883381,0,194.07503,33.930508,166.63008,84.860001,0.33644459,6.1699252,3.7473218,9.9064913,486.70148,651.59924,27.133842,0,0,0,377.65344,34.424511,46.383339,461.55798,3712,50,174,0.10418747,0.41156822,1.0,4,4,0 516,O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)C,Cocaine,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,,,,3/3,Zhu Fourches LiuR,Positive,1,48.230652,0,0,1,2,3,0,6,0,43,0,3,22,15,63.603851,1.4791594,0,0,17,0,0,21,0,1,4,0,0,1.6746829,-2.7458305,-0.52493161,0.57557005,2.8764389,-2.8419936,-0.46601784,0.66231436,2.8400829,-2.5006771,-0.3922618,0.70666742,3.1182778,30.685347,3,0.125,6,45,2,24,2,5,0.20833333,37,0,15.68987,12.897679,10.817472,11.698306,10.613392,7.6730771,5.2490187,6.2828231,4,4,0.7374118,10,0,-0.85792422,-0.38815647,0.058671121,2.8586981,-0.9601087,-0.28301707,0.1371516,2.8413503,-0.52958304,-0.21605732,0.15692574,3.0833278,16.84375,7.2664361,3.4404707,13.780475,5.8843775,2.7654738,3.6858871,5,0,1,0,2.4230001,-2.7321401,8.2987661,0,1,15,1,3,6,0,3.5599999,-3.5599999,1.8218509,-1.8218509,0.16142128,0.17466296,84.682747,43.293404,0,0,0,29.416998,0,73.85244,36.764713,0,0,0,27.133842,5.0075121,0.79490918,0.47562125,0.10708372,0.20509084,0.52437878,0.09800712,238.59331,142.7585,32.141354,61.558353,157.39316,29.416998,0.5,1,3.5599999,-3.5599999,0.18511236,0.2275281,0.59689862,0.3112289,0.10708372,0.40310138,0.68877107,0.29601768,179.16011,93.415871,32.141354,120.99155,206.73578,88.850197,5,0,3,0.18511236,0.2275281,1,1.8677,0,18.615242,60.294579,0,31.458588,68.281059,0,88.215919,56.605217,0,8.0341501,69.724205,3.1243138,4.4107962,17.618162,0,144.82114,15.490929,68.281059,55.84,0.46637034,5.5849624,3.1320431,8.6429224,300.15164,411.38205,27.133842,0,0,0,222.30055,34.424511,27.133842,303.358,1021,36,116,0.061458588,0.15174451,0.0,0,0,1 517,O(C(=O)c1ccccc1)Cc1ccccc1,Benzyl benzoate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.245518,0,0,1,1,1,0,12,0,28,0,1,16,13,36.283421,1.2958364,0,0,14,0,0,12,0,0,2,0,0,1.6450418,-2.3133991,-0.64752108,0.69764364,2.3088083,-2.2145748,-0.53807992,0.80591482,2.4296796,-2.0373571,-0.49986199,0.85431087,2.5864599,15.992484,3,0.17647059,12,29,1,17,2,4,0.23529412,16,0,11.217332,8.7971058,7.9806094,9.5102253,7.8601732,5.1218438,4.4249206,6.3745747,0,0,0.69694072,10,0,-0.7547701,-0.38948825,0.079449371,2.2285962,-0.80145705,-0.26386139,0.16445385,2.3510928,-0.47692269,-0.21605732,0.19305076,2.5138018,12.456747,6.6666665,4.0767999,8.4477739,4.3913107,2.626894,2.3185499,2,0,1,0,3.635,-3.5345099,6.4551845,0,1,12,1,2,3,0,2.6440001,-2.6440001,1.1661115,-1.1661115,0.25221744,0.2630282,2.2085397,66.135925,0,0,0,14.708499,0,26.718348,98.03923,0,0,0,13.566921,2.503756,0.86252004,0.62903112,0.071782157,0.13747993,0.37096888,0.065697782,193.10205,140.82826,16.070677,30.779177,83.052963,14.708499,0.5,1,2.6440001,-2.6440001,0.2397882,0.21558245,0.7957378,0.62903112,0.071782157,0.2042622,0.37096888,0.13248004,178.15076,140.82826,16.070677,45.730469,83.052963,29.659792,5,0,2,0.2397882,0.21558245,1,3.3099999,0,7.7454643,10.999887,0,30.233366,0,0,176.43184,0,20.926258,6.22085,34.862103,0,0,6.37115,0,197.35811,7.7454643,0,26.299999,0.56510133,5.0874629,3.0992393,7.6620827,223.88123,304.54239,13.566921,0,0,0,184.5605,17.212255,13.566921,212.248,496,19,76,0.16015361,0.043796055,0.0,0,0,0 518,O(C(=O)c1ccccc1)[C@H]1C[C@H]2N([C@H](CC2)[C@H]1C(O)=O)C,Benzoylecgonine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,45.137066,0,0,1,2,4,0,6,0,40,2,6,21,14,60.1665,1.5041625,0,0,16,0,0,19,0,1,4,0,0,1.6555109,-2.744601,-0.64606833,0.64989525,2.8756027,-2.8414114,-0.53807992,0.68216646,2.8394203,-2.4994302,-0.49740061,0.76269311,3.1174617,26.582933,3,0.13043478,6,42,2,23,2,4,0.17391305,34,0,14.982763,11.936645,9.8174725,10.698306,10.075387,7.2843113,5.2490187,6.2828231,4,0,0.7518729,10,0,-0.85784805,-0.38854161,0.080142744,2.8299479,-0.96012801,-0.36521488,0.13739324,2.8132424,-0.52952939,-0.21798889,0.18186796,3.0547955,15.879017,6.6299357,3.2,12.858867,5.3083997,2.5399003,3.2504761,5,1,1,0,2.1589999,-2.3198099,7.7943358,0,1,15,1,3,6,0,3.78,-3.78,1.8347888,-1.8347888,0.16028303,0.18037765,59.685093,30.497244,0,0,10.324173,29.416998,0,73.85244,36.764713,0,0,0,27.133842,10.271297,0.7224412,0.53255808,0.1345771,0.27755883,0.46744189,0.14298174,200.79948,148.02229,37.40514,77.146309,129.92351,39.741173,0.5,1,3.78,-3.78,0.17433862,0.21428572,0.59854817,0.35503203,0.1345771,0.40145183,0.64496797,0.26687473,166.36395,98.679657,37.40514,111.58185,179.26614,74.176712,5,0,3,0.17433862,0.21428572,1,1.7793,0,18.615242,49.294689,25.385227,31.458588,32.897186,0,88.215919,56.605217,0,7.5961299,58.724319,3.1243138,29.796022,17.618162,0,144.82114,15.490929,32.897186,66.839996,0.48250595,5.523562,3.0981767,8.5013666,277.9458,384.81372,13.566921,0,0,0,186.64212,31.920755,40.700764,289.33099,902,34,112,0.046240997,0.10157485,0.0,0,0,0 519,O(C(=O)c1ccccc1)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C,Estradiol benzoate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,65.076202,0,0,2,2,2,0,12,0,56,1,3,28,24,69.754646,1.2456187,0,0,25,0,0,28,0,0,3,0,0,1.196558,-2.8853283,-0.5932759,0.64554828,2.9270794,-2.8038073,-0.50785649,0.66854495,3.0055997,-2.6303475,-0.46489835,0.76304942,3.1789634,33.483795,2,0.0625,12,60,1,32,3,3,0.09375,47,0,19.302753,16.434553,15.170844,16.595648,13.559499,10.642081,9.7715092,11.588302,5,5,0.6970892,15,0,-0.80335826,-0.40799394,0.073055536,3.1387925,-0.89852875,-0.30465835,0.13100232,3.2371056,-0.53566223,-0.21563822,0.17545454,3.3769031,19.933594,7.921875,3.5496745,16.133781,6.3585386,2.832303,3.6638312,3,1,1,1,5.7540002,-6.6943998,10.990652,0,1,26,0,5,2,2,2.97,-2.97,1.7696257,-1.7696257,0.16883133,0.22108555,78.985489,51.751923,0,0,10.324173,14.708499,0,105.64458,67.767296,0,0,0,16.070677,7.7675405,0.86156344,0.55875021,0.067526504,0.13843654,0.44124982,0.070910037,304.14929,197.25009,23.838217,48.870888,155.77008,25.032671,0.46666667,0.875,2.97,-2.97,0.21346802,0.22895622,0.8476693,0.35775444,0.067526504,0.15233073,0.64224559,0.084804222,299.24435,126.29453,23.838217,53.775818,226.72563,29.937601,8,0,5,0.21346802,0.22895622,1,5.1227698,36.385113,7.7454643,6.4686494,0,42.240532,18.868406,4.4107962,141.14548,94.342026,38.569443,10.84663,23.862217,36.385113,8.8215923,25.679598,0,254.35591,7.7454643,33.326015,46.529999,0.40790597,6,3.6276083,9.2849417,353.02017,540.09729,13.566921,0,0,0,280.89566,17.212255,27.133842,376.496,2132,52,160,0.209521,0.59339887,0.6,1,0,0 520,O(C(=O)c1ccccc1C(OCC(CCCC)CC)=O)CC(CCCC)CC,Diethylhexylphthalate (phthalate ester),,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,70.786133,0,0,2,3,2,0,6,0,66,0,2,28,22,81.469666,1.2343888,0,0,24,0,0,38,0,0,4,0,0,2.5164633,-2.7192469,-0.39618284,0.38466719,2.6739309,-2.6369977,-0.27918732,0.48590836,2.7842817,-2.4748917,-0.21228808,0.56795603,2.918165,47.289867,14,0.5,6,66,2,28,8,16,0.5714286,58,0,20.777811,18.168163,16.53517,17.363596,13.565611,10.999114,9.6052675,10.594414,2,2,0.65942949,17,0,-0.79797155,-0.34339467,-0.038837165,2.7468588,-0.84287286,-0.22516935,0.062052637,2.8243029,-0.53365022,-0.15695153,0.10958645,2.9753106,26.035715,15.788927,10.053539,22.28693,13.433754,8.5170317,10.692755,4,0,1,1,7.948,-7.7315998,11.629639,0,1,6,0,1,14,2,2.5999999,-2.5999999,2.0696867,-2.0696867,0.14232941,0.15033215,127.96158,68.442757,0,0,0,29.416998,0,41.912434,151.7084,0,0,0,27.133842,5.0075121,0.86368334,0.49993452,0.071174771,0.13631666,0.50006551,0.065141879,390.02518,225.76219,32.141354,61.558353,225.82133,29.416998,0.47058824,0.8888889,2.5999999,-2.5999999,0.24384615,0.21923077,0.79746616,0.17972527,0.071174771,0.20253383,0.82027471,0.13135906,360.12259,81.160973,32.141354,91.460938,370.42255,59.319584,9,0,1,0.24384615,0.21923077,1,6.4330001,0,15.490929,21.999775,41.852516,62.917175,0,0,70.572739,150.94725,133.30406,11.3619,69.724205,0,8.8215923,6.37115,0,221.51997,57.343445,133.30406,52.599998,0.37123233,5.8073549,3.7714357,9.3139486,451.58353,592.27557,27.133842,0,0,0,360.28683,34.424511,27.133842,390.564,2388,38,124,0.31905907,0.095011182,0.6,0,0,1 521,O(C(=O)c1ccccc1C(OCCCCC)=O)CCCCC,Di-n-pentyl-phthalate,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,52.224617,0,0,2,3,2,0,6,0,48,0,2,22,16,62.808117,1.3085024,0,0,18,0,0,26,0,0,4,0,0,2.3749533,-2.6184838,-0.39709857,0.38539717,2.5741782,-2.5227134,-0.28003421,0.48878798,2.7010164,-2.3772347,-0.21262418,0.57144988,2.8154707,34.171383,10,0.45454547,6,48,2,22,6,12,0.54545456,40,0,16.208897,13.599249,11.966255,12.794683,10.701907,8.1354103,6.7415638,7.73071,0,0,0.68746161,15,0,-0.79393637,-0.37001082,-0.038814463,2.4991894,-0.83552575,-0.22610709,0.06211859,2.5662858,-0.53088677,-0.15705597,0.10993192,2.7393816,20.045454,12.426036,7.9084287,16.399904,10.062634,6.3568487,7.5011921,4,0,1,0,5.4640002,-5.26718,8.8807516,0,1,6,1,1,10,0,2.5999999,-2.5999999,1.7618217,-1.7618217,0.16719566,0.17675821,76.776947,68.442757,0,0,0,29.416998,0,41.912434,96.810417,0,0,0,27.133842,5.0075121,0.82182866,0.49454054,0.093028277,0.17817132,0.50545949,0.085143045,283.94257,170.8642,32.141354,61.558353,174.6367,29.416998,0.46666667,0.875,2.5999999,-2.5999999,0.24384615,0.21923077,0.73528016,0.23490812,0.093028277,0.26471981,0.7650919,0.17169155,254.03996,81.160973,32.141354,91.460938,264.33994,59.319584,8,0,1,0.24384615,0.21923077,1,4.3806,0,15.490929,21.999775,41.852516,54.095581,0,0,70.572739,113.21043,66.652031,8.6056995,69.724205,0,0,6.37115,0,183.78317,57.343445,66.652031,52.599998,0.43949699,5.4594316,3.542943,8.6015015,345.50092,445.7005,27.133842,0,0,0,265.43588,34.424511,27.133842,306.40198,1243,28,96,0.25173262,0.047544789,0.3,0,0,1 522,O(C(=O)c1ccccc1O)c1ccccc1C(O)=O,Salsalate,1,Zhu Calibration,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,2/2,Zhu LiuR,Positive,1,35.317928,0,0,1,1,4,0,12,0,29,3,7,19,12,42.749557,1.4741228,0,0,14,0,0,10,0,0,5,0,0,1.9137154,-2.2100132,-0.61466926,0.6671015,2.2524157,-2.1826582,-0.52962041,0.74388522,2.3619556,-1.9053528,-0.44200078,0.81245047,2.5475433,14.76407,3,0.15000001,12,30,2,20,1,4,0.2,16,0,13.828063,9.7379742,7.6188021,9.1209555,9.0922241,5.4184108,4.1547008,5.9663267,0,0,0.80005103,9,0,-0.75839847,-0.48439625,0.12464596,2.2627647,-0.89933562,-0.35033318,0.17327407,2.3739283,-0.42790005,-0.22906148,0.2323316,2.5473492,15.39,7.1358023,3.9861591,10.563126,4.7851486,2.6246386,2.6603227,5,2,1,0,2.8659999,-3.10639,6.7759137,0,1,12,1,2,3,0,3.7539999,-3.7539999,1.8720967,-1.8720967,0.16093396,0.19179183,0,55.457207,0,0,20.648346,14.708499,14.708499,49.019615,49.019615,0,0,0,29.637598,15.535081,0.61710966,0.57576221,0.18161005,0.38289034,0.42423776,0.2012803,153.49644,143.21191,45.17268,95.238022,105.52255,50.065342,0.44444445,0.80000001,3.7539999,-3.7539999,0.16888653,0.17314865,0.61710966,0.57576221,0.18161005,0.38289034,0.42423776,0.2012803,153.49644,143.21191,45.17268,95.238022,105.52255,50.065342,5,0,2,0.16888653,0.17314865,1,2.3096001,36.385113,15.490929,0,25.385227,54.095581,0,0,141.14548,0,10.486856,6.6466599,47.724434,36.385113,25.385227,16.858006,0,141.14548,15.490929,0,83.830002,0.5023343,5.321928,3.0322773,8.2085218,248.73447,322.76566,13.566921,0,0,0,147.80208,31.920755,54.267685,258.229,714,28,94,0.06894698,0.029858749,0.0,0,0,1 523,O(C(C(OC)(c1ccccc1)c1ccccc1)C(O)=O)c1nc(cc(n1)C)C,Ambrisentan,,,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,1,1,Chen,1/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Negative,0,58.797447,0,0,3,4,5,0,18,0,50,2,7,28,20,75.977821,1.5195564,0,0,22,0,0,22,0,2,4,0,0,1.8937912,-2.52104,-0.60867673,0.60933387,2.6125321,-2.5825846,-0.53448719,0.67522418,2.5999036,-2.2864125,-0.42734244,0.81106061,2.8269682,31.480555,7,0.23333333,18,52,1,30,5,7,0.23333333,33,0,20.148054,15.994589,13.428204,15.319627,13.468399,8.8504248,6.4760675,8.8035488,1,1,0.73018181,10,0,-0.79069436,-0.38925475,0.063321255,2.7397649,-0.94322824,-0.32905364,0.13623703,2.8064198,-0.50164193,-0.21605732,0.1897019,2.9982932,22.68,10.346939,5.2016006,16.558916,7.459609,3.7164769,4.4115372,6,1,1,0,3.4667399,-5.2409201,10.796396,0,1,18,1,3,7,0,5.3189998,-5.3210001,2.345238,-2.345238,0.12489586,0.15527195,63.989075,63.980789,0,4.9049287,10.324173,32.14904,0,54.167339,122.54904,0,0,11.365152,16.070677,10.271297,0.79428887,0.55012614,0.096741617,0.20571114,0.44987383,0.10896952,309.59119,214.42351,37.707127,80.180344,175.34801,42.473213,0.5,1,5.3189998,-5.3210001,0.13197969,0.12215749,0.7175706,0.45392784,0.096741617,0.28242937,0.54607213,0.18568777,279.6886,176.92815,37.707127,110.08292,212.84337,72.375801,5,0,3,0.13197969,0.12215749,1,3.8271401,10.999887,41.316525,41.330753,25.385227,11.884645,35.383869,0,194.07503,0,71.037804,10.43478,34.862103,44.570946,25.385227,22.739067,0,194.07503,7.7454643,102.0359,81.540001,0.38983503,5.9068904,3.1565073,9.3859844,389.77151,518.26544,13.868908,0,0,0,294.64346,34.652798,41.00275,378.42798,1809,48,144,0.13572966,0.24201119,0.7,0,0,0 524,O(C(C)(c1ccccc1)c1ncccc1)CCN(C)C,Doxylamine,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,47.591446,0,0,1,2,3,0,12,0,42,0,3,20,17,56.882969,1.3543564,0,0,17,0,0,22,0,2,1,0,0,2.0040121,-2.6222355,-0.51996857,0.58313274,2.5632973,-2.7024,-0.42430934,0.67706001,2.6366076,-2.3539345,-0.39169106,0.71622133,2.8157599,29.266554,6,0.2857143,12,43,0,21,8,6,0.2857143,31,0,14.424439,12.413041,11.110366,12.432875,9.6268454,6.8846188,4.6993589,6.3020949,1,1,0.65960228,9,0,-0.85892802,-0.35076734,0.058983326,2.6108096,-0.95891827,-0.25743848,0.13685323,2.6997578,-0.51768106,-0.17986479,0.15651894,2.8706055,16.371881,7.8520408,4.4963264,12.632163,5.9692655,3.3812115,3.7702367,3,0,1,0,2.918,-2.38886,8.3364172,0,1,12,1,2,6,0,3.3329999,-3.3340001,1.4213772,-1.4213772,0.093677357,0.25440526,76.857483,68.570091,0,0,0,0,0,91.943405,73.529427,0,0,0,5.6825762,2.503756,0.97434449,0.54423809,0.025655508,0.025655508,0.45576191,0,310.90039,173.65916,8.1863317,8.1863317,145.42758,0,0.44444445,0.80000001,3.3329999,-3.3340001,0.17011701,0.24295141,0.74048644,0.33982643,0.025655508,0.25951353,0.66017359,0.23385803,236.2794,108.4341,8.1863317,82.807327,210.65263,74.620995,5,0,2,0.17011701,0.24295141,1,3.2348001,0,19.909843,10.999887,39.365837,5.9423227,65.794373,0,158.35983,0,33.326015,8.1756001,10.999887,19.909843,0,5.9423227,0,158.35983,39.365837,99.120392,25.360001,0.48464775,5.3923173,3.0337217,8.3728065,319.08673,409.90759,8.1863317,0,0,0,295.24091,0,8.1863317,270.37601,805,29,98,0.33651093,0.10191932,0.0,0,0,0 525,O(C(CC)CC)C1C=C(CC(N)C1NC(=O)C)C(OCC)=O,Oseltamivir,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,0,1,Chen,3/4,Zhu LiuR LiuZ_SIDER Chen,Positive,1,52.238205,0,0,2,3,4,0,0,0,50,2,6,22,14,73.586868,1.4717374,0,0,16,0,0,28,0,2,4,0,0,2.8003938,-2.733578,-0.33847862,0.31715357,2.7206793,-2.9158061,-0.28596407,0.3213588,2.685673,-2.47891,-0.17465653,0.40924448,2.9687295,36.357796,7,0.31818181,0,50,3,22,6,9,0.40909091,47,0,16.698307,13.925522,11.215178,11.576985,10.421453,7.9827542,5.7382936,6.1481605,3,3,0.71066225,10,0,-0.83141553,-0.35772237,0.020134389,2.7982078,-1.3637424,-0.31131724,0.042469777,2.7729182,-0.52925217,-0.17028262,0.059171021,3.0273805,20.045454,9.9881096,6.2040815,17.278625,8.5450916,5.2789392,6.7112474,6,3,1,0,1.347,-1.94398,8.550889,0,1,6,1,1,8,0,4.2620001,-4.2620001,2.1620934,-2.1620934,0.13394921,0.16986099,105.14451,53.499428,17.238026,8.6190128,12.949531,14.708499,0,57.106522,37.495354,0,0,0,27.133842,11.795523,0.80737847,0.38627425,0.11261343,0.19262156,0.61372578,0.080008127,279.10284,133.53123,38.929363,66.587395,212.15901,27.65803,0.5,1,4.2620001,-4.2620001,0.16564994,0.23228531,0.60730046,0.15445274,0.14806396,0.39269957,0.84554726,0.2446356,209.93784,53.392807,51.184269,135.75241,292.29745,84.568138,5,0,1,0.16564994,0.23228531,1,1.2854,50.90794,13.004248,90.625443,20.926258,0,3.185575,0,17.643185,56.605217,133.30406,8.4156103,69.724205,0,18.01075,24.086811,32.897186,74.248398,33.930508,133.30406,90.650002,0.43949699,5.4594316,3.1492884,8.6583138,345.69025,439.60403,29.637598,0,0,5.6825762,235.45093,30.161787,53.062664,312.41,1060,32,102,0.051368542,0.047514081,0.1,0,0,1 526,O(C(CCNC)c1ccccc1)c1ccccc1C,Atomoxetine hydrochloride,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,45.824654,0,0,1,2,2,0,12,0,40,1,3,19,17,51.151588,1.2787898,0,0,17,0,0,21,0,1,1,0,0,1.8823915,-2.5983801,-0.58666831,0.62142622,2.5549049,-2.6833143,-0.48093024,0.69469035,2.6256747,-2.3371725,-0.4264766,0.78375608,2.8078833,25.533346,6,0.30000001,12,41,0,20,6,6,0.30000001,29,0,13.501789,11.595964,10.687716,12.087576,9.3088617,6.7283373,5.4349575,7.2852583,1,1,0.6498757,9,0,-0.85377258,-0.38759273,0.062176041,2.5432432,-1.1525538,-0.26386139,0.15261115,2.6687181,-0.5177632,-0.20157973,0.16597931,2.8118951,15.39,8.3232002,4.7950053,11.783929,6.2707052,3.5670798,3.8891339,2,1,1,0,4.118,-3.33234,8.0625906,0,1,12,1,2,6,0,2.9000001,-2.901,1.2636124,-1.2636124,0.096259259,0.26636225,42.653858,56.017307,8.6190128,0,0,0,0,80.551987,98.03923,0,0,0,0,2.6406472,0.99084765,0.62813872,0.0091523239,0.0091523239,0.37186128,0,285.88141,181.23187,2.6406472,2.6406472,107.29018,0,0.44444445,0.80000001,2.9000001,-2.901,0.1462069,0.31023785,0.81770682,0.40673447,0.0091523239,0.18229318,0.59326553,0.17314085,235.92645,117.35186,2.6406472,52.595604,171.17018,49.954956,5,0,2,0.1462069,0.31023785,1,3.8201201,29.010639,0,0,18.439579,6.37115,32.897186,0,158.78867,25.337055,38.569443,7.9644699,0,10.999887,18.01075,18.083227,0,177.65706,18.439579,66.223206,21.26,0.5023343,5.321928,3.0158234,8.2190924,288.52203,392.93823,2.503756,0,0,0,263.02649,0,8.1863317,255.36099,728,25,90,0.12580077,0.21013212,0.0,0,0,1 527,O(C(C[N+](C)(C)C)C)C([O-])=N,Bethanechol,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,0/3,Zhu LiuZ_SIDER Chen,Negative,0,26.792688,1,0,0,1,1,1,0,1,27,1,2,11,6,40.730476,1.5085362,0,0,7,0,0,16,0,2,2,0,0,3.617074,-2.7548738,-0.12933148,0.089526579,2.687845,-2.8839209,-0.035769153,0.123,2.5703938,-2.531132,0.087548658,0.1057,2.8992703,23.005312,3,0.30000001,0,26,1,10,6,4,0.40000001,25,0,9.0689144,7.5481672,5.7844572,5.8618073,4.810349,3.5374177,0.98559856,0.98559856,1,1,0.69378865,6,0,-0.89633596,-0.29889852,-0.070473425,2.4504902,-1.0105383,-0.25711298,-0.037,2.3837209,-0.61042053,-0.11402554,-0.054299999,2.6361039,11,4.1326532,7.9012346,10.06763,3.7458827,7.1001606,3.4283783,4,1,1,0,0.41999999,-0.21912999,4.2764616,0,1,1,1,0,4,0,3.1530001,-3.1530001,1.5797801,-1.5797801,0.058684036,0.26942262,17.061544,162.55109,0,0,0,0,0,18.747677,0,0,0,0,0,28.267481,0.87526911,0.2074554,0.12473087,0.12473087,0.7925446,0,198.36031,47.01516,28.267481,28.267481,179.61264,0,0.5,1,3.1530001,-3.1530001,0.15953061,0.32096416,0.36504114,0.12473087,0.12473087,0.63495886,0.87526911,0.51022798,82.72847,28.267481,28.267481,143.89932,198.36031,115.63184,3,0,0,0.15953061,0.32096416,1,0.46296999,0,0.59099782,60.151882,18.439579,0,98.691559,0,31.671967,0,33.326015,4.1859598,53.683231,0,31.671967,6.4686494,0,0,19.030577,132.01758,56.139999,0.64681429,4.321928,2.5045464,6.5864449,226.62779,230.93054,13.566921,13.566921,0,0,159.86485,21.703266,31.30941,160.217,170,9,48,0.34826565,0.010298701,0.0,0,0,0 528,O(C(Nc1ccc(cc1)C(O)=O)C(=O)c1ccc(cc1)-c1ccccc1)CC,Xenazoic acid,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,58.790653,0,0,3,4,4,0,18,0,49,3,7,28,20,70.840195,1.4457182,0,0,23,0,0,21,0,1,4,0,0,1.4597911,-2.4858782,-0.64634907,0.69811022,2.4762981,-2.5921025,-0.53807992,0.80591482,2.4378793,-2.2270243,-0.49986199,0.85431087,2.7382727,27.449347,8,0.26666668,18,51,2,30,6,8,0.26666668,31,0,19.93251,15.461969,13.29001,15.518297,13.579719,8.9941072,7.2992001,10.122923,1,1,0.7236504,16,0,-0.7967571,-0.38882184,0.082102217,2.5572045,-0.99493587,-0.26386139,0.16445385,2.649617,-0.51644289,-0.21605732,0.19305076,2.8489289,22.68,11.4075,6.4975009,15.783914,7.8232598,4.4095778,4.410059,5,2,1,0,4.9899998,-6.0269499,10.898495,0,1,18,1,3,8,1,5.1690001,-5.1690001,2.2432003,-2.2432003,0.12983102,0.15793885,38.864082,68.246178,8.6190128,9.3959408,18.782692,14.708499,0,72.184372,110.29414,0,0,0,27.270733,10.271297,0.81239754,0.58108574,0.099150464,0.18760246,0.41891423,0.088451989,307.60373,220.02054,37.54203,71.033218,158.61641,33.491192,0.5,1,5.1690001,-5.1690001,0.13735732,0.16811763,0.72533196,0.51990646,0.099150464,0.27466804,0.48009357,0.17551757,274.63748,196.85577,37.54203,103.99947,181.78116,66.457436,8,1,3,0.13735732,0.16811763,1,4.7091999,0,31.443827,17.039709,46.311485,54.095581,0,0,235.73254,0,36.082764,10.86465,58.724319,0,25.385227,12.410972,27.138649,229.36139,34.359333,33.326015,75.629997,0.38983503,5.9068904,3.7422159,9.2994699,378.63693,518.79193,16.070677,0,0,5.6825762,272.51108,36.11655,48.887096,375.42398,2315,42,140,0.22044073,0.43835124,1.0,0,0,1 529,O(C(OCC)=O)C1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC,Prednicarbate,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,77.940552,0,0,3,5,5,0,0,0,71,1,6,35,23,98.132782,1.3821518,0,0,27,0,0,36,0,0,8,0,0,1.6511,-2.9206648,-0.48964673,0.36550242,2.9788964,-2.898344,-0.41573492,0.4199191,3.0073128,-2.6754136,-0.27958798,0.55095136,3.21664,48.935452,6,0.15789473,0,74,6,38,4,9,0.23684211,68,0,25.595648,21.003258,17.698307,18.474327,16.518858,12.690652,10.22211,11.053809,7,7,0.75013608,15,0,-0.80041742,-0.38334915,-0.022900911,3.3906679,-0.93006504,-0.30842462,-0.0021823107,3.4260662,-0.53693581,-0.21133216,0.12189268,3.6127243,28.01939,10.636599,4.7074094,24.015032,9.0732527,4.0017352,6.2255559,8,1,1,0,4.0580001,-5.1914802,12.775436,0,1,20,1,4,6,1,5.085,-5.086,2.9226987,-2.9226987,0.13940884,0.13393286,123.86674,53.979309,14.951293,16.917038,10.324173,14.708499,20.958479,86.764053,70.706474,0,0,13.566921,45.708275,10.271297,0.76065415,0.47028467,0.14407136,0.23934586,0.5297153,0.095274501,367.18491,227.01701,69.546494,115.53764,255.70554,45.99115,0.46666667,0.875,5.085,-5.086,0.17109145,0.13370036,0.62354016,0.22480769,0.17403358,0.37645981,0.77519232,0.20242622,300.99692,108.51974,84.009933,181.72565,374.20282,97.715706,8,1,4,0.17109145,0.13370036,1,3.6993001,25.385227,28.924004,111.05496,41.852516,13.232388,3.185575,0,52.929554,113.21043,157.16628,12.51008,128.44853,25.385227,13.232388,9.6542244,0,166.13998,70.77652,133.30406,116.2,0.33549348,6.2479277,3.5576811,9.9987421,482.72253,651.31781,54.267685,0,0,0,321.31989,60.095287,67.834602,488.577,3383,72,194,0.010705587,0.39411774,0.8,4,4,0 530,O(C(c1ccccc1)c1ccccc1)C1CC2N(C(C1)CC2)C,Benztropine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,NA ,,Rodgers,-1,0,Chen,0/3,LiuR LiuZ_SIDER Rodgers(NA) Chen,Negative,0,55.531826,0,0,2,3,2,0,12,0,48,0,2,23,21,59.74313,1.2446486,0,0,21,0,0,25,0,1,1,0,0,1.4222549,-2.7625999,-0.6488921,0.66374856,2.8489213,-2.8030157,-0.53807992,0.73069537,2.8556862,-2.5013745,-0.49986199,0.79168218,3.1058111,31.226175,4,0.15384616,12,51,0,26,4,4,0.15384616,39,0,15.648053,13.766793,12.911331,14.363597,11.309663,8.7832232,7.348207,9.2491493,2,2,0.66189706,10,0,-0.86036801,-0.38934559,0.072971009,2.8834178,-0.95936006,-0.26386139,0.1471646,2.951154,-0.53000486,-0.21605732,0.17477466,3.1282427,16.467455,7.4861112,3.6651394,13.250731,5.9603038,2.8947468,3.4338431,2,0,1,0,5.2090001,-4.2716298,9.4712181,0,1,21,1,4,7,1,3.1570001,-3.158,1.3901417,-1.3901417,0.078404531,0.26185983,61.74194,56.089561,4.9049287,0,0,0,0,62.461021,122.54904,0,0,0,0,2.503756,0.99192989,0.60439539,0.0080701178,0.0080701178,0.39560461,0,307.74649,187.51381,2.503756,2.503756,122.73643,0,0.5,1,3.1570001,-3.158,0.17960088,0.25649145,0.8651275,0.41730788,0.0080701178,0.1348725,0.58269209,0.12680237,268.40604,129.46988,2.503756,41.844223,180.78036,39.340469,5,0,4,0.17960088,0.25649145,1,4.5132999,0,3.1243138,25.432474,0,6.37115,32.897186,0,176.43184,81.942268,0,9.3518,10.999887,3.1243138,0,27.272387,0,251.90547,0,32.897186,12.47,0.46357921,5.7004399,3.1466725,8.7771654,310.25024,464.47855,2.503756,0,0,0,289.9516,0,2.503756,307.43698,1161,35,124,0.095150121,0.035113968,0.2,0,0,0 531,O(C(c1ccccc1)c1ccccc1)C1CCN(CC1)CCCC(=O)c1ccc(cc1)C(C)(C)C,Ebastine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,85.028931,0,0,2,3,3,0,18,0,74,0,3,35,31,91.368866,1.2347144,0,0,32,0,0,39,0,1,2,0,0,1.1407516,-2.7916555,-0.60616302,0.64097047,2.7282219,-2.8299809,-0.49974763,0.70616639,2.7198839,-2.5285044,-0.44996205,0.81106061,2.9828396,47.489075,9,0.23684211,18,77,1,38,4,10,0.2631579,58,0,24.675152,21.451061,20.187351,22.390694,16.897999,13.014347,11.390135,14.279407,0,0,0.6553461,19,0,-0.85753381,-0.38014433,0.072626002,2.8951123,-0.95315415,-0.26386139,0.15580922,2.9673259,-0.5238263,-0.20508878,0.18149824,3.1451731,28.01939,13.693048,8.5,22.039078,10.689881,6.599761,6.7312899,3,0,1,1,7.8070002,-7.9217701,14.546497,0,1,24,0,4,12,3,4.4710002,-4.4720001,2.0803504,-2.0803504,0.078451365,0.17499039,135.39838,73.151108,4.9049287,8.458519,0,0,0,45.921883,227.81169,0,0,0,13.566921,2.503756,0.96859461,0.56633675,0.031405389,0.031405389,0.43366325,0,495.64651,289.80426,16.070677,16.070677,221.91293,0,0.47368422,0.89999998,4.4710002,-4.4720001,0.12681727,0.18112701,0.85555297,0.37963343,0.031405389,0.14444703,0.62036657,0.11304165,437.80115,194.26495,16.070677,73.916031,317.45224,57.845352,10,1,4,0.12681727,0.18112701,0.65714288,7.3130999,0,8.8119249,17.468536,55.318733,36.604515,0,0,247.00458,81.942268,99.978043,14.40915,34.862103,3.1243138,0,25.679598,0,322.47821,61.006344,99.978043,29.540001,0.33549348,6.2479277,4.110827,9.9188385,511.71719,716.67322,16.070677,0,0,0,459.42798,8.458519,16.070677,469.66898,4676,52,180,0.24948126,0.71033275,0.9,1,1,1 532,O(C(c1ccccc1)c1ccccc1)CCN(C)C,Diphenhydramine,0,Zhu LD,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,-1,0,Chen,0/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Negative,0,45.824654,0,0,1,2,2,0,12,0,40,0,2,19,17,51.151588,1.2787898,0,0,17,0,0,21,0,1,1,0,0,1.8720474,-2.6099648,-0.52408057,0.5871771,2.5206289,-2.6995308,-0.42308313,0.68583417,2.5440607,-2.335391,-0.39466655,0.72456014,2.7827046,26.853348,6,0.30000001,12,41,0,20,7,6,0.30000001,29,0,13.501789,11.620528,10.765066,12.217332,9.2708569,6.63375,4.8987174,6.7996597,0,0,0.64721429,9,0,-0.85888755,-0.36814362,0.058886118,2.5270309,-0.95887947,-0.26386139,0.13851997,2.6305423,-0.51777875,-0.18315168,0.15839325,2.7984788,15.39,8.3232002,5.1199999,11.783929,6.2707052,3.8088484,3.8891339,2,0,1,0,3.7820001,-3.1668701,8.0607929,0,1,12,1,2,6,0,3.1570001,-3.158,1.3194826,-1.3194826,0.082373008,0.27743694,47.315414,70.401314,4.9049287,0,0,0,0,50.894459,122.54904,0,0,0,0,2.503756,0.99161416,0.589302,0.0083858566,0.0083858566,0.410698,0,296.06516,175.94725,2.503756,2.503756,122.62165,0,0.44444445,0.80000001,3.1570001,-3.158,0.17960088,0.25649145,0.7252571,0.43363482,0.0083858566,0.27474287,0.56636518,0.26635703,216.53923,129.46988,2.503756,82.029678,169.09903,79.525925,5,0,2,0.17960088,0.25649145,1,3.4497001,0,3.1243138,10.999887,39.365837,6.37115,65.794373,0,176.43184,6.4686494,0,7.9344001,10.999887,3.1243138,0,12.839799,0,176.43184,39.365837,65.794373,12.47,0.5023343,5.321928,3.0560105,8.2140408,298.56891,394.55399,2.503756,0,0,0,281.11746,0,2.503756,255.36099,736,24,90,0.15052718,0.024024606,0.0,0,0,0 533,O(C(c1ccccc1C)c1ccccc1)CCN(C)C,Orphenadrine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,48.91824,0,0,1,2,2,0,12,0,43,0,2,20,18,54.228809,1.2611351,0,0,18,0,0,23,0,1,1,0,0,1.9450096,-2.6108599,-0.51717395,0.58084196,2.5230668,-2.699625,-0.41686195,0.67830569,2.561321,-2.3361673,-0.38994971,0.71433705,2.7864239,29.039761,6,0.2857143,12,44,0,21,7,6,0.2857143,32,0,14.372033,12.543179,11.687716,13.087576,9.6815405,7.0504165,5.3153839,7.2103434,1,1,0.64295661,9,0,-0.85889876,-0.34264281,0.058771204,2.590456,-0.95888376,-0.22623776,0.13811964,2.6980226,-0.51791942,-0.17861645,0.15716276,2.8626382,16.371881,8.4444447,5.0578513,12.717896,6.4658046,3.8319783,4.1115718,2,0,1,0,4.0780001,-3.64079,8.5048294,0,1,12,1,2,6,0,3.151,-3.152,1.3411793,-1.3411793,0.081220388,0.27294219,60.111572,66.135925,4.9049287,0,0,0,0,71.850677,110.29414,0,0,0,0,2.503756,0.99207175,0.58469915,0.0079282718,0.0079282718,0.41530088,0,313.29724,184.64856,2.503756,2.503756,131.15242,0,0.44444445,0.80000001,3.151,-3.152,0.17994288,0.2569797,0.7402488,0.37816066,0.0079282718,0.25975117,0.62183934,0.25182292,233.77132,119.42351,2.503756,82.029678,196.37749,79.525925,5,0,2,0.17994288,0.2569797,1,3.7581201,0,3.1243138,10.999887,39.365837,9.5567245,65.794373,0,158.78867,6.4686494,33.326015,8.4081001,10.999887,3.1243138,0,16.025373,0,158.78867,39.365837,99.120392,12.47,0.48464775,5.3923173,3.0528204,8.3722095,315.80099,418.98318,2.503756,0,0,0,296.92593,0,2.503756,269.388,825,27,96,0.18234183,0.073784992,0.0,1,0,0 534,O(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1,Colchicine,,,,,-1,0,LiuR_2015,,,,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,,,,0,1,Chen,4/6,Zhu Fourches LiuR LiuZ_OBrien Ekins Chen,Positive,1,61.301826,0,0,2,3,6,0,6,0,54,1,7,29,20,81.050247,1.5009305,0,0,22,0,0,25,0,1,6,0,0,1.9731683,-2.5801928,-0.52777463,0.35658762,2.5993204,-2.6828811,-0.4771485,0.39634529,2.6535225,-2.3144646,-0.28251621,0.58666652,2.8814549,37.570175,5,0.16129032,6,56,5,31,3,6,0.19354838,45,0,21.129028,17.250454,14.300965,15.593493,13.94262,9.2622738,5.8658609,7.5100031,1,1,0.7458837,11,0,-0.83178002,-0.4449127,-0.086895533,2.8737736,-1.1617879,-0.3632744,0.024538197,2.9685874,-0.51637238,-0.20498396,0.10383637,3.1541004,23.658689,10.543388,4.9240375,18.287374,8.0697269,3.741442,5.0887623,7,1,1,0,2.2084799,-4.17839,10.830585,0,1,18,1,3,5,0,4.2080002,-4.2119999,2.5024335,-2.5024335,0.087240033,0.13965026,150.80455,75.657524,33.834076,8.6190128,21.408051,0,0,60.792957,12.254904,0,0,0,27.133842,10.151916,0.85350603,0.27538183,0.093061581,0.14649397,0.72461814,0.053432386,341.96301,110.33362,37.285759,58.69381,290.32321,21.408051,0.45454547,0.83333331,4.2080002,-4.2119999,0.13521864,0.17331433,0.57457507,0.2319466,0.093061581,0.42542493,0.76805341,0.33236337,230.20741,92.930992,37.285759,170.44942,307.72583,133.16365,6,0,3,0.13521864,0.17331433,0.24137931,2.5860701,51.010414,10.946395,62.706287,0,6.37115,168.83289,0,73.758316,18.868406,49.056297,10.81827,58.724319,32.999664,18.01075,34.512405,3.185575,108.30955,10.946395,174.86148,83.089996,0.3796615,5.9541965,3.1868572,9.4847994,400.65683,535.52985,37.148865,0,0,5.6825762,316.26093,21.408051,42.831444,399.44299,1944,59,150,0.22640707,0.31659487,0.1,0,0,1 535,O(C)C1C(C2C(CC1OC(=O)c1cc(OC)c(OC)c(OC)c1)CN1C(C2)c2[nH]c3cc(OC)ccc3c2CC1)C(OC)=O,Reserpine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Fourches LiuR LiuZ_SIDER,Negative,0,94.169724,0,0,3,4,8,0,15,0,84,1,9,44,31,127.08321,1.5128953,0,0,33,0,0,40,0,2,9,0,0,1.1778709,-2.8980966,-0.55399799,0.46115726,2.8961813,-2.9231892,-0.47624907,0.54651779,2.8920255,-2.6560757,-0.32007954,0.63295615,3.1297386,61.696281,8,0.1632653,16,89,2,49,4,10,0.20408164,71,0,31.120228,26.007835,21.386387,22.886023,21.345131,14.892755,8.9482126,10.715476,6,6,0.75468296,20,0,-0.85639793,-0.42887545,-0.054629762,3.2570839,-0.93145078,-0.31854016,0.088644013,3.2895894,-0.52767968,-0.19669566,0.1129443,3.4944706,33.884216,14.631945,6.43681,28.163769,12.107005,5.3094001,7.7495203,11,1,0,2,3.6812201,-5.4217801,16.233934,0,1,31,0,6,9,3,6.2319999,-6.237,3.7948673,-3.7948673,0.07755404,0.099187762,247.42825,134.52292,25.375559,8.6190128,0,29.416998,0,89.586998,0,0,0,0,27.133842,17.663183,0.87198889,0.2317978,0.077269986,0.12801111,0.76820219,0.050741117,505.53275,134.38402,44.797024,74.214027,445.36273,29.416998,0.5,1,6.2319999,-6.237,0.10574454,0.12987013,0.51923472,0.20964722,0.088589862,0.48076528,0.79035276,0.39217541,301.02466,121.5423,51.359684,278.72211,458.20447,227.36243,10,0,6,0.10574454,0.12987013,0.63636363,4.2665701,43.99955,18.615242,86.584709,36.879158,46.222504,231.17162,0,92.933022,41.718781,20.973713,16.079821,80.724098,47.123867,30.017918,47.020878,4.7171016,144.82114,52.370083,212.30321,117.78,0.28902414,6.6147099,3.9888499,10.635776,579.74677,806.54791,39.652622,0,0,5.6825762,465.11856,34.424511,45.335197,608.68799,6905,86,242,0.27589771,0.89530766,0.5,4,4,0 536,O(C)c1c(OC)c(OC)ccc1CN1CCNCC1,Trimetazidine,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,43.915447,0,0,1,2,5,0,6,0,41,1,6,19,14,61.494282,1.4998605,0,0,14,0,0,22,0,2,3,0,0,1.954404,-2.7431846,-0.41560796,0.24344099,2.637213,-2.8886898,-0.37086844,0.3474302,2.5967195,-2.4558985,-0.15599732,0.48825958,2.9156199,32.438553,5,0.25,6,42,0,20,2,5,0.25,36,0,13.664926,11.862193,9.6902342,10.259149,9.2955551,6.5071445,3.0142369,3.7247448,0,0,0.70725995,10,0,-0.85027033,-0.38839439,-0.1071277,2.6042678,-1.1540474,-0.32408768,0.017315274,2.684093,-0.51326436,-0.16233903,0.031984691,2.8605866,15.39,7.6952662,3.7616327,13.506868,6.7017488,3.2563148,4.7641916,5,1,1,0,0.57748002,-1.3232501,7.448092,0,1,12,1,2,7,0,3.24,-3.243,1.7240692,-1.7240692,0.078853294,0.20025532,183.60846,46.919247,33.994572,0,0,0,0,14.463444,12.254904,0,0,0,0,7.6481595,0.97441137,0.11498092,0.025588647,0.025588647,0.88501906,0,291.24063,34.366508,7.6481595,7.6481595,264.52228,0,0.5,1,3.24,-3.243,0.12777779,0.27752081,0.47397903,0.11498092,0.025588647,0.526021,0.88501906,0.50043231,141.66701,34.366508,7.6481595,157.22177,264.52228,149.57361,5,0,2,0.12777779,0.27752081,1,1.3839999,51.010414,3.1243138,0,73.758316,3.185575,106.1516,0,35.286369,0,34.169861,7.4449701,0,36.123978,18.01075,18.915859,0,53.725948,73.758316,106.1516,42.959999,0.5023343,5.321928,3.0503304,8.2106256,298.88879,376.58148,7.5112681,0,0,0,267.67392,0,13.193845,266.341,706,29,92,0.12446985,0.10703296,0.0,0,0,1 537,O(C)c1c(OC)cc(NCc2ccc3nc(nc(N)c3c2C)N)cc1OC,Trimetrexate,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,56.68224,0,0,3,5,5,0,16,0,50,3,8,27,17,81.075737,1.6215147,0,0,19,0,0,23,0,5,3,0,0,1.5557958,-2.437381,-0.61834031,0.48860869,2.3770564,-2.3834276,-0.58558559,0.59407073,2.5444181,-2.118665,-0.32600561,0.73149765,2.6977923,32.871761,6,0.20689656,17,52,0,29,3,6,0.20689656,35,0,19.551678,15.79038,12.016508,13.309036,12.977096,8.3313856,4.4189377,5.9350882,0,0,0.74260789,14,0,-0.82119644,-0.4651511,-0.033684101,2.6062326,-1.3403708,-0.36243114,0.10817166,2.7598646,-0.4870806,-0.20702448,0.12710334,2.9063942,21.702734,9.6668653,4.7755103,16.088139,7.0772605,3.463927,4.2170353,8,5,1,0,1.56048,-4.6785998,10.247662,1,1,17,1,3,6,0,5.8829999,-5.8860002,2.5115595,-2.5115595,0.079939619,0.13744581,118.42032,62.14957,79.661186,0,15.681574,0,0,59.92947,12.254904,0,0,11.365152,13.43913,7.5112681,0.87382877,0.27470157,0.084948689,0.12617123,0.72529846,0.041222546,332.41544,104.49992,32.315552,47.997124,275.91266,15.681574,0.5,1,5.8829999,-5.8860002,0.12238654,0.1529052,0.48170063,0.22541906,0.084948689,0.5182994,0.77458096,0.43335068,183.24496,85.752243,32.315552,197.1676,294.66034,164.85205,7,0,3,0.12238654,0.1529052,1,3.0069201,98.794037,51.58181,0,0,6.37115,106.1516,0,75.289841,0,74.479637,10.67295,0,66.570724,0,22.101435,29.711613,154.80669,0,139.47762,117.54,0.40063059,5.8579812,3.5492053,9.204565,380.41257,497.46979,18.876421,0,0,41.167557,265.3175,26.872137,60.043976,369.42499,1952,47,140,0.26211122,0.3113018,0.3,1,0,0 538,O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(OCCN(C)C)cc1,Trimethobenzamide,1,Zhu LD,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Zhu LiuZ_Pfizer Ekins,Positive,1,61.840202,0,0,2,3,6,0,12,0,56,1,7,28,20,84.757629,1.5135292,0,0,21,0,0,28,0,2,5,0,0,1.7033352,-2.5952265,-0.53850335,0.38826379,2.4977295,-2.7040005,-0.49760985,0.50613999,2.4834421,-2.3193691,-0.28946126,0.62130797,2.7595127,41.871796,10,0.34482759,12,57,1,29,5,11,0.37931034,44,0,20.518297,17.073877,14.085422,15.405413,13.477096,8.9278698,4.5796213,6.1742344,0,0,0.71709263,17,0,-0.85876119,-0.4016647,-0.074020937,2.5384567,-1.1306329,-0.33221924,0.079604246,2.6403193,-0.51693678,-0.19821215,0.090815164,2.8096535,24.271107,12.639889,7.6505208,19.253649,9.9354467,5.9744968,6.8319144,7,1,1,0,2.2674799,-3.39832,10.873278,0,1,12,1,2,10,0,4.6020002,-4.6059999,2.5576334,-2.5576334,0.098707169,0.1360649,137.70924,104.45215,25.375559,8.6190128,0,12.949531,0,97.705536,24.509808,0,0,0,13.566921,10.151916,0.91571259,0.33545026,0.054521088,0.084287412,0.66454971,0.029766321,398.37131,145.93417,23.718836,36.668365,289.1055,12.949531,0.47058824,0.8888889,4.6020002,-4.6059999,0.11820947,0.17585757,0.52166736,0.22861546,0.054521088,0.47833264,0.77138454,0.42381155,226.946,99.456802,23.718836,208.09367,335.58289,184.37483,9,0,2,0.11820947,0.17585757,1,2.8492,62.010303,8.3830976,0,39.365837,30.233366,171.94598,0,105.85911,0,39.413292,10.79642,23.862217,47.123867,18.01075,27.344862,0,124.29868,44.624619,171.94598,69.260002,0.38060221,5.8579812,3.8721471,9.2743368,435.03967,541.72083,23.581945,0,0,5.6825762,370.53381,12.949531,29.264521,388.46399,2489,41,134,0.4984307,0.31188971,0.2,0,0,1 539,O(C)c1c(OC)cc(cc1OC)C(=O)N[C@H]1CCCNC1,Troxipide,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,46.477448,0,0,1,2,5,0,6,0,43,2,7,21,14,66.61853,1.5492681,0,0,15,0,0,22,0,2,4,0,0,1.9227656,-2.7560706,-0.57841629,0.52683419,2.6904581,-2.8893533,-0.55612212,0.55290407,2.6582386,-2.4873636,-0.34199694,0.63387686,2.9529121,32.076553,5,0.22727273,6,44,1,22,3,6,0.27272728,37,0,15.242276,12.693471,10.060478,10.706742,10.189402,7.0082207,3.7211971,4.4494896,1,0,0.73482358,11,0,-0.84467828,-0.44265914,-0.049750932,2.5884664,-1.1623913,-0.39558226,0.12788701,2.6265299,-0.51935345,-0.20448729,0.13100299,2.8406169,17.355371,8.5850182,4.4875345,14.345784,7.0242829,3.643038,4.7985163,6,2,1,0,0.90847999,-2.0014701,7.9965496,0,1,12,1,2,7,0,3.586,-3.589,2.0692182,-2.0692182,0.12200285,0.16820894,127.66289,51.184631,33.994572,8.6190128,0,12.949531,0,55.104759,0,0,0,0,13.566921,7.7850504,0.88965875,0.24594647,0.068685152,0.11034128,0.75405353,0.041656129,276.56586,76.456734,21.351971,34.301502,234.41063,12.949531,0.45454547,0.83333331,3.586,-3.589,0.15170106,0.25076622,0.49797526,0.14752844,0.068685152,0.50202477,0.85247153,0.4333396,154.80424,45.861778,21.351971,156.06311,265.00558,134.71114,6,0,2,0.15170106,0.25076622,1,1.1942,69.021164,5.2587838,3.9819686,36.879158,27.047791,106.1516,0,35.286369,37.736813,15.730285,7.94559,23.862217,32.999664,36.0215,22.897827,0,73.023178,42.137939,106.1516,68.82,0.46827638,5.4594316,3.2162936,8.493576,310.86737,400.5737,21.07819,0,0,5.6825762,245.09193,12.949531,32.44334,294.35098,956,32,102,0.12706682,0.051784832,0.0,0,0,1 540,O(C)c1c(OC)cc(cc1OC)C(OC[C@@](N(C)C)(CC)c1ccccc1)=O,Trimebutine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,63.166996,0,0,3,4,5,0,12,0,57,0,5,28,21,81.876144,1.4364237,0,0,22,0,0,29,0,1,5,0,0,2.0425885,-2.7074873,-0.52946138,0.37784165,2.6613748,-2.6907654,-0.4513799,0.48088574,2.7332268,-2.4417324,-0.30175728,0.63502568,2.9192762,42.305004,9,0.31034482,12,58,1,29,6,10,0.34482759,45,0,20.733841,17.44412,14.955666,16.328062,13.427418,9.1316729,5.4795976,7.1523786,1,0,0.70467752,13,0,-0.84956551,-0.3896381,-0.084053174,2.7713611,-0.92459023,-0.2448069,0.048441213,2.857944,-0.52253306,-0.18664095,0.086972527,3.0250678,24.271107,11.4075,5.5867767,19.644463,9.1562958,4.4577169,6.4239469,6,0,1,0,4.09548,-4.1125202,10.996444,0,1,12,1,2,9,0,4.0900002,-4.0929999,2.3726549,-2.3726549,0.12392834,0.145505,121.91222,93.936783,25.375559,0,0,14.708499,0,81.897041,80.022194,0,0,0,13.566921,10.015024,0.91325903,0.42022383,0.053421196,0.086740993,0.57977617,0.033319797,403.1438,185.50117,23.581945,38.290443,255.93306,14.708499,0.46153846,0.85714287,4.0900002,-4.0929999,0.15501222,0.19789885,0.60421717,0.25275522,0.053421196,0.39578283,0.74724478,0.34236163,266.72214,111.57481,23.581945,174.71208,329.85944,151.13014,7,0,2,0.15501222,0.19789885,0.60714287,4.0478001,32.999664,10.869778,10.999887,20.926258,30.233366,171.94598,0,123.50229,18.868406,49.056297,10.85955,34.862103,36.123978,0,22.101435,0,142.3707,28.671722,205.27199,57.23,0.38060221,5.8579812,3.4685206,9.3383541,441.43423,549.86285,21.07819,0,0,0,382.50174,17.212255,21.07819,387.47598,2069,49,138,0.29338565,0.34553483,0.6,2,0,1 541,O(C)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N,Trimethoprim,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,43.448273,0,0,1,2,5,0,12,0,39,2,7,21,12,65.014183,1.6670302,0,0,14,0,0,18,0,4,3,0,0,1.9477328,-2.3765316,-0.57924652,0.38482615,2.3629572,-2.40395,-0.53631026,0.50869751,2.5171902,-2.0887363,-0.28701171,0.67510277,2.6536424,26.745726,5,0.22727273,12,40,0,22,2,5,0.22727273,28,0,15.405413,12.21303,8.9391575,9.8698788,10.083249,6.2439694,2.9004824,3.857738,0,0,0.75460261,11,0,-0.78695428,-0.47053322,-0.034174353,2.4648204,-1.3404098,-0.38418952,0.081185825,2.5996902,-0.4870806,-0.20261551,0.087153055,2.7431853,17.355371,8.0222225,4.260355,12.760707,5.8000455,3.040539,3.5244131,7,4,1,0,0.44448,-2.59657,7.8715377,1,1,12,1,2,5,0,4.7129998,-4.717,2.1110055,-2.1110055,0.094837278,0.16354547,111.17951,51.184631,71.042175,0,15.681574,0,0,26.718348,0,0,0,11.365152,13.302238,7.5112681,0.84460199,0.19123343,0.10448129,0.15539798,0.8087666,0.050916698,260.12466,58.897007,32.178658,47.860233,249.08789,15.681574,0.45454547,0.83333331,4.7129998,-4.717,0.15276894,0.19079924,0.42457849,0.19840436,0.10448129,0.57542151,0.80159563,0.4709402,130.76376,61.105545,32.178658,177.22113,246.87935,145.04248,6,0,2,0.15276894,0.19079924,1,1.25757,98.794037,33.57106,0,0,6.37115,125.02001,0,52.500725,0,19.957296,7.9760799,0,66.570724,0,22.101435,4.2270131,137.16351,0,106.1516,105.51,0.46827638,5.4594316,3.1976323,8.4944992,307.98489,384.73627,18.876421,0,0,35.484978,204.49292,26.872137,54.361401,290.323,946,33,104,0.17870575,0.038974524,0.0,0,0,1 542,O(C)c1cc(C)c(\C=C\C(=C\C=C\C(=C\C(O)=O)\C)\C)c(C)c1C,Acitretin,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,56.702618,0,0,2,3,3,0,6,0,50,2,5,24,20,62.987823,1.2597564,0,0,21,0,0,26,0,0,3,0,0,2.2999709,-2.4121265,-0.41569015,0.34823182,2.364723,-2.2940319,-0.3509796,0.35270736,2.5314684,-2.1111398,-0.19317457,0.51657015,2.6789041,31.297382,6,0.25,6,50,5,24,2,6,0.25,39,0,18.275656,15.305162,14.041451,15.568549,11.256126,7.8495045,6.809401,8.9860706,0,0,0.66340256,15,0,-0.78864247,-0.38648286,-0.014663659,2.5488241,-0.88695526,-0.25096211,0.0075285775,2.7082191,-0.48678795,-0.16741191,0.13488306,2.8447495,22.041666,10.871094,7.4243975,16.560972,8.0586691,5.4504366,5.5608077,3,1,1,1,5.1259999,-7.0777502,9.8813686,0,1,10,1,1,6,1,3.3540001,-3.355,1.6578621,-1.6578621,0.17146172,0.20968758,101.23335,51.112381,0,0,10.324173,14.708499,0,117.03599,63.483059,0,0,0,13.566921,10.271297,0.87197715,0.53533709,0.062446922,0.12802285,0.46466291,0.065575927,332.86478,204.35727,23.838217,48.870888,177.3784,25.032671,0.46666667,0.875,3.3540001,-3.355,0.21049494,0.19374068,0.80649292,0.31609634,0.062446922,0.19350706,0.68390369,0.13106014,307.86713,120.66525,23.838217,73.868546,261.07043,50.030331,8,0,1,0.21049494,0.19374068,0.041666668,5.1670599,10.999887,7.7454643,23.862217,25.385227,12.7423,41.755016,0,105.85911,17.643185,171.8735,10.05288,23.862217,10.999887,25.385227,24.356878,0,105.85911,25.388649,202.01395,46.529999,0.41381684,5.5849624,3.6800525,8.8330154,381.73566,492.06323,2.503756,0,0,0,315.06989,14.708499,29.637598,326.436,1626,34,112,0.37488028,0.18783563,0.4,0,0,1 543,O(C)c1cc(C)c(\C=C\C(=C\C=C\C(=C\C(OCC)=O)\C)\C)c(C)c1C,Etretinate,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,A ,1,Rodgers,,,,3/3,Zhu Fourches Rodgers,Positive,1,62.88979,0,0,2,3,2,0,6,0,56,0,2,26,22,69.208344,1.2358633,0,0,23,0,0,30,0,0,3,0,0,2.2654719,-2.412184,-0.25797042,0.1498795,2.3661196,-2.3885624,-0.15028921,0.25124353,2.5314748,-2.1458478,0.0054964726,0.35751477,2.6789517,37.586208,7,0.26923078,6,56,5,26,3,8,0.30769232,45,0,19.689871,16.973303,15.748559,17.275656,12.294131,8.8258038,7.5165076,9.6931782,0,0,0.65276307,17,0,-0.7886433,-0.37416402,-0.10483452,2.5664301,-0.88695472,-0.24976477,-0.037,2.721776,-0.51363206,-0.12717405,0.022497503,2.8601174,24.038462,12.456747,8.2799997,18.492672,9.475297,6.2474837,6.7393675,3,0,1,1,5.7309999,-7.8172898,10.840234,0,1,10,1,1,7,1,3.1340001,-3.135,1.6828393,-1.6828393,0.17044169,0.20657533,114.02951,74.594444,0,0,0,14.708499,0,135.78366,63.483059,0,0,0,13.566921,5.0075121,0.92097574,0.51722413,0.044101607,0.079024255,0.48277587,0.034922652,387.89069,217.84116,18.574432,33.282932,203.33246,14.708499,0.47058824,0.8888889,3.1340001,-3.135,0.22527122,0.18181819,0.82612425,0.27399975,0.044101607,0.17387576,0.72600025,0.12977415,347.94174,115.40146,18.574432,73.23188,305.77216,54.657448,9,0,1,0.22527122,0.18181819,0.15384616,5.6455598,10.999887,7.7454643,34.862103,20.926258,12.7423,41.755016,0,105.85911,17.643185,205.19952,10.9526,34.862103,10.999887,0,24.356878,0,105.85911,46.314907,235.33995,35.529999,0.39124358,5.7004399,3.8216951,9.0605993,421.17361,543.06073,16.070677,0,0,0,366.53683,17.212255,16.070677,354.48999,2087,37,120,0.31156361,0.2348014,0.6,0,0,1 544,O(C)c1cc(NC(CCCN)C)c2ncccc2c1,Primaquine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,0,Ekins,,,,-1,0,Chen,1/5,Fourches LiuR LiuZ_SIDER Ekins Chen,Negative,0,44.504654,1,0,0,1,3,0,10,0,40,2,5,19,15,57.280212,1.4320053,0,0,15,0,0,21,0,3,1,0,0,1.9159743,-2.6698084,-0.55507487,0.5789606,2.6048124,-2.7150195,-0.51187962,0.63267529,2.6508572,-2.403337,-0.38348338,0.69954818,2.8714604,26.193348,6,0.30000001,11,41,0,20,7,6,0.30000001,30,0,13.664926,11.518234,9.5854216,10.543606,9.2407131,6.6367426,4.5956411,5.6935067,1,1,0.68249613,10,0,-0.84186625,-0.37652558,0.064846165,2.5607686,-1.3632911,-0.3142108,0.13631539,2.6784544,-0.52370775,-0.20614931,0.15489194,2.8439767,15.39,7.6952662,4.2314048,11.889707,5.8529768,3.1792855,3.6626408,4,3,1,0,2.2130001,-2.2423699,7.7678285,0,1,11,1,2,6,0,3.441,-3.4419999,1.474686,-1.474686,0.086817093,0.23587503,96.451485,49.281158,25.857038,0,0,0,0,86.107338,12.254904,0,0,0,5.8194671,9.1548758,0.94744486,0.39777514,0.052555148,0.052555148,0.60222489,0,269.95193,113.33659,14.974342,14.974342,171.58968,0,0.5,1,3.441,-3.4419999,0.11624528,0.28762347,0.6881057,0.2245983,0.052555148,0.3118943,0.77540171,0.25933912,196.05939,63.993958,14.974342,88.866875,220.93231,73.892532,5,0,2,0.11624528,0.28762347,1,2.7827001,43.897076,34.79628,3.9819686,18.439579,0,35.383869,0,92.504196,37.736813,41.326191,7.9668102,0,27.785418,0,9.2253971,58.381786,125.5239,18.439579,68.709885,60.169998,0.5023343,5.321928,3.106607,8.2024145,284.92627,380.00653,8.1863317,0,0,5.6825762,231.28258,0,31.611399,259.353,726,27,92,0.080613159,0.21171065,0.0,0,0,0 545,O(C)c1cc(OC)cc(OC)c1C(=O)CCCN1CCCC1,Buflomedil,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,50.897823,0,0,2,3,5,0,6,0,47,0,5,22,16,67.482407,1.4357958,0,0,17,0,0,25,0,1,4,0,0,1.8533937,-2.6265795,-0.43152168,0.30029288,2.6989744,-2.6688054,-0.35676757,0.39639434,2.7180798,-2.3554704,-0.17228234,0.47103554,2.967521,36.016174,8,0.34782609,6,48,1,23,4,8,0.34782609,41,0,15.949383,13.684655,11.604448,12.250712,10.689402,7.7481785,4.7582541,5.5412416,0,0,0.70703262,12,0,-0.86439526,-0.43108109,-0.073844559,2.6374936,-0.95894152,-0.32363534,0.059493508,2.7123294,-0.52623183,-0.16012718,0.057246286,2.8837397,18.340265,9.333333,4.9967127,15.69223,7.9229898,4.2174606,5.6513352,5,0,1,0,2.51,-2.3748901,8.6234856,0,1,11,1,2,9,0,2.766,-2.7690001,1.7518036,-1.7518036,0.095993213,0.19850768,143.40968,74.503342,0,8.458519,0,0,0,90.19072,0,0,0,0,13.566921,7.5112681,0.93757206,0.32954851,0.062427912,0.062427912,0.67045146,0,316.56229,111.26891,21.07819,21.07819,226.37155,0,0.5,1,2.766,-2.7690001,0.15292841,0.29252437,0.57319492,0.13501935,0.062427912,0.42680505,0.86498064,0.36437714,193.53381,45.587997,21.07819,144.10666,292.05246,123.02847,6,1,2,0.15292841,0.29252437,0.13636364,2.7711,32.999664,8.8119249,0,55.318733,27.047791,106.1516,0,35.286369,75.473625,15.730285,8.5336504,23.862217,36.123978,0,18.915859,0,110.75999,61.006344,106.1516,48,0.4530769,5.523562,3.3550036,8.6166935,337.64047,434.76071,21.07819,0,0,0,290.30887,8.458519,21.07819,307.38998,1134,31,106,0.47985458,0.13783048,0.0,0,0,1 546,O(C)c1cc(ccc1)[C@@]1(O)CCCCC1CN(C)C,Tramadol,0,Zhu Calibration,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,,,,,,I ,0,Rodgers,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,47.533825,1,0,0,1,3,0,6,0,44,1,4,19,16,58.118587,1.320877,0,0,16,0,0,25,0,1,2,0,0,2.0790799,-2.8225174,-0.45643783,0.44975436,2.7923439,-2.7723312,-0.38949579,0.52831459,2.899123,-2.5747361,-0.2814132,0.6299572,3.0371554,31.226175,4,0.2,6,45,0,20,5,4,0.2,39,0,13.880469,12.22496,10.922285,11.596012,9.0586977,7.0767264,5.0300922,5.8803935,2,1,0.66451257,9,0,-0.86332679,-0.3533805,-0.051929321,2.8446999,-0.95449537,-0.29687047,0.061854515,2.9392762,-0.52791935,-0.17350405,0.10442575,3.0816934,15.39,6.6352043,3.5555556,13.506868,5.7785487,3.0779209,4.1079001,3,1,1,0,3.1440001,-2.4498701,7.7881174,0,1,12,1,2,6,0,2.596,-2.5969999,1.4194058,-1.4194058,0.14839225,0.27027878,110.70155,38.316223,0,0,10.324173,0,0,90.598351,41.912434,0,0,0,0,10.271297,0.93183106,0.47259426,0.033996955,0.068168923,0.52740574,0.034171969,281.52856,142.78209,10.271297,20.595469,159.34193,10.324173,0.44444445,0.80000001,2.596,-2.5969999,0.1633282,0.31189835,0.65159065,0.20355697,0.033996955,0.34840932,0.79644305,0.31441239,196.86119,61.499451,10.271297,105.26283,240.62457,94.991531,5,0,2,0.1633282,0.31189835,0.10526316,2.9461,36.385113,3.1243138,0,18.439579,7.5963712,101.17825,0,70.572739,75.473625,5.2434282,7.7519798,0,39.50943,4.4107962,8.4290028,0,146.04636,18.439579,101.17825,32.700001,0.5023343,5.321928,2.9294708,8.2267971,302.12402,396.35214,2.503756,0,0,0,263.1004,0,16.070677,263.38098,670,30,96,0.20026557,0.081488013,0.0,0,0,0 547,O(C)c1cc(ccc1O)CNC(=O)CCCC\C=C\C(C)C,Capsaicin,,,1,Fourches,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/3,Fourches LiuZ_Pfizer Ekins,Negative,0,53.189411,0,0,2,3,3,0,6,0,49,2,5,22,17,66.925285,1.3658221,0,0,18,0,0,27,0,1,3,0,0,2.0242634,-2.6099792,-0.51455575,0.54133725,2.5756249,-2.5640013,-0.49418208,0.63356227,2.7060404,-2.3571494,-0.37280065,0.66395223,2.8291645,33.050591,9,0.40909091,6,49,2,22,6,10,0.45454547,41,0,16.372032,13.763346,11.999636,12.957819,10.524076,7.8184128,6.1747561,7.3457718,0,0,0.67455751,15,0,-0.8345359,-0.42924553,0.042189278,2.5258577,-1.1317531,-0.30689922,0.12581883,2.638761,-0.52969807,-0.21746984,0.15787086,2.7736337,20.045454,11.522634,9.0368605,16.081268,9.1402512,7.1099677,6.6812191,4,2,1,0,3.563,-4.4976902,9.0152216,0,1,7,1,1,9,0,3.3640001,-3.365,1.9094332,-1.9094332,0.11585084,0.18710718,110.87209,42.653858,16.917038,8.6190128,23.273705,0,0,52.822289,74.260063,0,0,0,13.566921,10.408187,0.86629957,0.42744875,0.067842595,0.13370042,0.57255125,0.06585782,306.14435,151.05746,23.975109,47.248814,202.33571,23.273705,0.46666667,0.875,3.3640001,-3.365,0.16914387,0.21693908,0.66448808,0.24748121,0.13719822,0.33551192,0.75251877,0.19831368,234.82555,87.458168,48.484917,118.56761,265.935,70.082695,8,0,1,0.16914387,0.21693908,1,4.0560002,54.395866,5.2587838,23.862217,0,7.5963712,35.383869,0,88.215919,75.473625,95.578461,8.9156504,23.862217,36.385113,22.421547,13.672431,0,182.12912,5.2587838,102.0359,58.560001,0.43949699,5.4594316,3.7517598,8.5583887,353.39316,452.76791,16.070677,0,0,5.6825762,278.38541,12.949531,35.320175,305.418,1411,26,98,0.14708264,0.14756994,0.2,0,0,0 548,O(C)c1cc(ccc1O)\C=C\C(=O)CC(=O)\C=C\c1cc(OC)c(O)cc1,Curcumin,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,55.107861,0,0,3,4,6,0,12,0,47,2,8,27,19,66.87867,1.4229505,0,0,21,0,0,20,0,0,6,0,0,1.607281,-2.2871363,-0.65210855,0.63000643,2.3736033,-2.3121293,-0.57415801,0.73127872,2.4404004,-2.0032578,-0.44990525,0.82017624,2.6446409,27.612141,8,0.2857143,12,48,4,28,2,8,0.2857143,32,0,19.81119,15.00803,12.48061,14.396976,12.922254,8.0847483,6.0045419,8.382143,0,0,0.7477957,16,0,-0.78228933,-0.44380498,0.035726435,2.4018526,-0.88705516,-0.31862295,0.13842097,2.5350971,-0.48371521,-0.21754751,0.1797459,2.6945133,23.280613,11.869978,7.7355371,16.869593,8.4862041,5.4751697,5.3021779,6,2,1,0,3.7179999,-4.0594602,10.134429,0,1,14,1,2,8,0,4.4559999,-4.4580002,2.3788457,-2.3788457,0.091397963,0.15018566,58.526085,76.947487,33.834076,16.917038,20.648346,0,0,77.946503,49.019615,0,0,0,27.133842,20.542593,0.82091224,0.45775995,0.12496589,0.17908777,0.54224008,0.054121893,313.19083,174.64255,47.676434,68.324783,206.87303,20.648346,0.5,1,4.4559999,-4.4580002,0.11108617,0.12786002,0.64552659,0.44618222,0.12496589,0.35447341,0.55381781,0.22950752,246.27846,170.22548,47.676434,135.23714,211.29012,87.560699,8,1,2,0.11108617,0.12786002,1,3.3699,72.770226,11.375222,47.724434,0,6.37115,70.767738,0,141.14548,54.154774,20.973713,10.20166,47.724434,72.770226,0,27.344862,0,160.01389,46.661591,70.767738,93.059998,0.39086518,5.8073549,3.8522394,9.1700287,381.51559,492.62787,32.141354,0,0,0,283.46146,16.917038,59.275196,368.38498,2324,38,130,0.39123189,0.024074038,0.6,0,0,1 549,O(C)c1cc(ccc1OC)C(=O)NCc1ccc(OCCN(C)C)cc1,Itopride,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,57.944618,0,0,2,3,5,0,12,0,52,1,6,26,19,77.772873,1.4956322,0,0,20,0,0,26,0,2,4,0,0,1.6224207,-2.5952268,-0.5412572,0.43657938,2.4977262,-2.7040005,-0.48338875,0.55951577,2.4594085,-2.3193691,-0.30175573,0.6364522,2.7595034,37.769382,9,0.33333334,12,53,1,27,5,10,0.37037036,40,0,18.940947,15.742979,13.162772,14.53517,12.528407,8.3988314,4.6629543,6.3409014,0,0,0.70749426,17,0,-0.85876065,-0.41178334,-0.059914432,2.4960625,-1.1306361,-0.3219828,0.10594901,2.5894554,-0.51693517,-0.19938639,0.10647974,2.7695477,22.29081,11.755102,7.5102043,17.348522,9.0507593,5.7379923,6.0391269,6,1,1,0,2.52474,-3.34794,10.234159,0,1,12,1,2,9,0,4.3899999,-4.3930001,2.2736371,-2.2736371,0.11100098,0.15306094,112.71159,95.921371,16.917038,8.6190128,0,12.949531,0,109.96043,24.509808,0,0,0,13.566921,7.6481595,0.91518301,0.38650405,0.052668512,0.084816985,0.61349595,0.032148477,368.63925,155.68532,21.21508,34.164612,247.11855,12.949531,0.47058824,0.8888889,4.3899999,-4.3930001,0.123918,0.18438424,0.55166209,0.27111942,0.052668512,0.44833794,0.72888058,0.39566943,222.21161,109.20795,21.21508,180.59225,293.59592,159.37718,9,0,2,0.123918,0.18438424,1,2.8406,51.010414,8.3830976,0,39.365837,30.233366,136.56212,0,123.50229,0,34.169861,10.14122,23.862217,36.123978,18.01075,22.101435,0,141.94186,44.624619,136.56212,60.029999,0.40176207,5.7548876,3.8565414,9.0502787,402.80386,506.63025,21.07819,0,0,5.6825762,342.22537,12.949531,26.760765,358.43799,2098,36,124,0.62766463,0.30012795,0.2,0,0,1 550,O(C)c1cc(ccc1OC)C(C(C)C)(CCCN(CCc1cc(OC)c(OC)cc1)C)C#N,Verapamil ,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,0,Ekins,I ,0,Rodgers,1,1,Chen,4/7,LiuZ_SIDER Rodgers Chen,Positive,1,78.266136,0,0,3,4,6,0,12,0,71,0,6,33,26,98.828835,1.3919555,0,0,27,0,0,38,0,2,4,0,0,1.8372674,-2.727304,-0.47732407,0.31002411,2.7024419,-2.7378001,-0.40673149,0.42561251,2.756618,-2.474987,-0.21368417,0.57213604,2.9487793,51.845867,13,0.38235295,12,72,0,34,10,14,0.41176471,59,1,24.43251,21.104406,18.576986,20.026733,15.842433,11.379316,7.6265502,9.2800589,1,1,0.67667478,18,0,-0.86108142,-0.38566333,-0.1071291,2.9032135,-0.9550184,-0.30175847,0.033617016,2.9868312,-0.52951491,-0.17321444,0.073180765,3.147244,29.231834,14.533081,7.7398548,24.039572,11.874717,6.2944307,8.6503973,6,0,1,1,5.35148,-5.2363701,13.370621,0,1,12,0,2,14,3,4.0029998,-4.007,2.4110963,-2.4110963,0.043944869,0.14323002,198.49068,97.076454,33.834076,0,0,0,0,115.97165,62.005161,0,17.742489,0,0,10.015024,0.9812851,0.38445276,0.018714931,0.018714931,0.61554724,0,525.12048,205.73433,10.015024,10.015024,329.40121,0,0.5,1,4.0029998,-4.007,0.089183114,0.20214625,0.63061512,0.19752756,0.051870063,0.36938491,0.80247241,0.31751484,337.46454,105.70402,27.757515,197.67099,429.43152,169.91347,9,0,2,0.089183114,0.20214625,1,5.0930538,43.99955,3.1243138,0,84.54026,10.781946,193.30107,0,105.85911,37.736813,87.62574,13.1656,0,78.18322,4.4107962,43.946609,0,162.46432,36.879158,241.08469,63.950001,0.33706582,6.0874629,3.9250216,9.7747688,535.13556,671.83087,27.757515,0,0,0,458.68524,20.299505,27.757515,454.61099,3698,55,160,0.27044231,0.95128125,0.9,3,2,1 551,O(C)c1cc(ccc1OC)C(OCCCCN([C@@H](Cc1ccc(OC)cc1)C)CC)=O,Mebeverine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,72.447754,0,0,3,4,5,0,12,0,66,0,5,31,24,91.699059,1.3893797,0,0,25,0,0,35,0,1,5,0,0,1.598083,-2.7404869,-0.56139171,0.38396859,2.6502101,-2.7792361,-0.50961071,0.50745559,2.6564229,-2.4653351,-0.30368295,0.64378309,2.9182427,48.864246,13,0.40625,12,67,1,32,8,14,0.4375,54,0,22.639618,19.349897,16.861443,18.233841,15.0151,10.780354,7.35566,9.0336065,1,0,0.68933117,20,0,-0.85786897,-0.39392725,-0.088753305,2.7589443,-0.9550935,-0.27730033,0.075411223,2.8161812,-0.52621061,-0.19658516,0.090069048,3.0027044,27.246094,15.008924,9.042676,22.533974,12.330369,7.392561,8.9629745,6,0,1,0,4.94174,-4.70297,12.420501,0,1,12,0,2,13,2,4.0900002,-4.0929999,2.4045901,-2.4045901,0.12222138,0.14468668,152.85904,100.18676,16.917038,0,0,14.708499,0,134.71933,43.257484,0,0,0,13.566921,10.015024,0.92125034,0.4145337,0.048499558,0.078749642,0.58546633,0.03025008,447.93964,201.55876,23.581945,38.290443,284.67133,14.708499,0.5,1,4.0900002,-4.0929999,0.15501222,0.19789885,0.67553359,0.22946917,0.048499558,0.32446638,0.77053082,0.27596682,328.46478,111.57481,23.581945,157.76532,374.65527,134.18338,10,0,2,0.15501222,0.19789885,0.41935483,4.6024699,32.999664,10.869778,14.981856,57.805416,30.233366,125.02001,0,123.50229,37.736813,82.382317,12.24695,34.862103,36.123978,0,26.083403,0,180.10751,65.55088,172.80363,57.23,0.35309514,6,4.0693264,9.5683022,486.2301,623.15039,21.07819,0,0,0,423.02679,17.212255,21.07819,429.55698,3498,45,146,0.39580625,0.19177237,0.3,0,0,0 552,O(C)c1cc(ccc1OC)Cc1nccc2c1cc(OC)c(OC)c2,Papaverine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,53.510654,0,0,3,4,5,0,16,0,46,0,5,25,20,67.406624,1.4653614,0,0,20,0,0,21,0,1,4,0,0,1.6077913,-2.3625803,-0.58576566,0.35244191,2.347528,-2.3006315,-0.53139353,0.4790408,2.497365,-2.0708027,-0.29355034,0.64064598,2.6476424,31.941347,6,0.22222222,17,48,0,27,2,6,0.22222222,31,0,17.81119,14.828766,12.748559,14.275657,12.193733,7.9031453,4.9718494,6.8240647,0,0,0.71969378,13,0,-0.78415406,-0.42714462,-0.1071291,2.57038,-0.89046276,-0.30914378,0.05937992,2.7303765,-0.48538211,-0.20077012,0.078179047,2.8674214,19.753086,9.2739229,4.4659748,15.025299,6.9679475,3.3246026,4.1878195,5,0,1,0,3.3374801,-4.1619902,9.7625189,0,1,17,1,3,6,0,3.1110001,-3.1159999,1.8782589,-1.8782589,0.056594882,0.18386249,136.17717,87.741882,33.834076,0,0,0,0,65.691597,12.254904,0,0,0,5.6825762,10.015024,0.95532805,0.26649073,0.044671953,0.044671953,0.7335093,0,335.69965,93.644104,15.6976,15.6976,257.75314,0,0.46153846,0.85714287,3.1110001,-3.1159999,0.092253298,0.19897304,0.64601445,0.26020569,0.044671953,0.35398555,0.73979431,0.3093136,227.00769,91.435562,15.6976,124.38954,259.96167,108.69194,7,0,3,0.092253298,0.19897304,1,3.8599701,43.99955,16.78553,0,0,5.9423227,160.40388,0,128.21939,0,20.973713,9.7199001,0,60.78508,0,26.916035,5.1459289,141.94186,0,141.53548,49.810001,0.42433795,5.7548876,3.4239972,8.9937296,351.39725,471.57693,15.6976,0,0,0,320.75192,0,15.6976,339.39099,1534,42,128,0.22464767,0.2781494,0.9,0,0,1 553,O(C)c1cc2CC(N(Cc2cc1OC)C(=O)C(NC(CCc1ccccc1)C(OCC)=O)C)C(O)=O,Moexipril,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,0/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,78.004959,0,0,2,4,7,0,12,0,70,3,10,36,24,106.04263,1.5148947,0,0,27,0,0,34,0,2,7,0,0,1.6544001,-2.66484,-0.51634657,0.48857871,2.6707847,-2.8284755,-0.47330111,0.49884138,2.619029,-2.4025457,-0.32355925,0.64155883,2.9261625,48.431038,12,0.31578946,12,72,3,38,7,13,0.34210527,57,0,26.241911,21.152954,17.309036,18.836134,17.281626,12.021931,8.0930233,9.9418545,3,3,0.73904902,17,0,-0.8223021,-0.39002725,0.058471225,2.9118297,-1.1549678,-0.34049425,0.059264679,2.9147453,-0.51983106,-0.20405011,0.1573423,3.1573367,30.540167,14.963017,8.25,24.214439,11.780536,6.463325,7.9238629,9,2,1,0,3.2897401,-4.5661602,13.596504,0,1,17,0,3,12,3,6.5560002,-6.5580001,3.3411491,-3.3411491,0.084618434,0.10335743,123.07359,106.55093,28.682013,0,23.273705,29.416998,0,86.033409,61.274521,0,0,0,40.837654,15.278809,0.78848642,0.39544293,0.10908651,0.21151359,0.6045571,0.10242707,405.61447,203.42439,56.116463,108.80717,310.99722,52.690701,0.47058824,0.8888889,6.5560002,-6.5580001,0.10051861,0.13723697,0.60148841,0.28872505,0.10908651,0.39851162,0.71127492,0.2894251,309.41864,148.52641,56.116463,205.00299,365.8952,148.88654,9,0,3,0.10051861,0.13723697,0.72222221,2.8506401,40.010525,23.874025,94.53244,46.311485,9.5567245,108.50455,0,123.50229,18.868406,95.578461,13.32105,82.58654,25.12409,43.395977,31.989487,0,198.54709,41.675972,137.41977,114.4,0.32203031,6.2479277,3.8167691,10.066745,514.42163,674.61829,32.141354,0,0,0,374.21799,44.870285,64.957771,498.57599,4226,59,180,0.13572125,0.95289356,0.4,1,3,0 554,O(C)c1cc2CCC3C4CC[C@@](O)(C#C)[C@]4(CCC3c2cc1)C,Mestranol,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,55.90062,0,0,2,2,2,0,6,0,49,1,3,23,21,58.670685,1.1973609,0,0,21,0,0,26,0,0,2,0,0,1.5475912,-2.8824427,-0.5550577,0.51695639,2.9363773,-2.8058109,-0.5115189,0.59626144,3.0056314,-2.6298163,-0.34155443,0.68312138,3.1828873,30.339382,1,0.03846154,6,52,0,26,3,2,0.07692308,45,1,16.242277,14.139554,13.284093,14.53517,11.021117,8.8921099,8.0561314,9.4057617,5,3,0.67339975,12,0,-0.79353225,-0.39441386,0.020834548,3.1502104,-0.88822711,-0.32207164,0.11243509,3.2419674,-0.53541714,-0.19634224,0.13006157,3.3876455,16.467455,5.7715645,2.2892821,13.912407,4.8364911,1.9065726,2.9255319,2,1,1,0,4.487,-5.5493698,9.1517735,0,1,21,1,4,2,0,2.1570001,-2.158,1.453938,-1.453938,0.14540292,0.25859955,101.7746,34.050835,4.2653861,0,10.324173,0,0,81.134766,46.811077,25.854858,0,0,0,10.271297,0.93451089,0.52171314,0.032660481,0.065489098,0.47828686,0.032828614,293.89154,164.07199,10.271297,20.595469,150.41499,10.324173,0.5,1,2.1570001,-2.158,0.22253129,0.31510657,0.8550238,0.29608995,0.032660481,0.14497618,0.70391005,0.11231571,268.89386,93.11644,10.271297,45.593128,221.37056,35.321831,6,0,4,0.22253129,0.31510657,1,3.9155779,36.385113,0,0,17.030573,46.680923,54.252274,4.4107962,52.929554,94.342026,38.569443,9.1393805,0,36.385113,8.8215923,33.055946,0,166.13998,31.488184,68.709885,29.459999,0.46357921,5.7004399,3.1844075,8.7488861,314.487,460.99957,2.503756,0,0,0,272.06149,0,16.070677,310.43698,1092,48,134,0.64383805,0.17302896,0.9,2,0,1 555,O(C)c1cc2CCN3[C@H](C[C@H](OC(=O)C)[C@@H](C3)C(=O)N(CC)CC)c2cc1OC,Benzquinamide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,66.26738,0,0,2,3,5,0,6,0,61,0,5,29,20,90.057838,1.4763581,0,0,22,0,0,32,0,2,5,0,0,1.7796496,-2.8089371,-0.3208645,0.34073287,2.7936208,-2.8618038,-0.22389372,0.44538054,2.7819915,-2.5517688,-0.12681465,0.52522367,3.0401676,46.606625,7,0.22580644,6,63,2,31,6,8,0.25806451,55,0,21.129028,18.065062,15.129392,15.853006,13.925784,10.377432,6.5578961,7.4242167,3,0,0.7196452,13,0,-0.85702372,-0.36424688,-0.1071291,3.0195165,-0.96502131,-0.33074251,0.026699603,3.0457828,-0.5243116,-0.13943878,0.077561311,3.2602272,23.658689,10.543388,5.0868044,19.983442,8.8490343,4.249362,6.0977302,7,0,1,0,1.77474,-2.78458,11.101895,0,1,16,1,3,6,0,4.3520002,-4.3540001,2.4041512,-2.4041512,0.10786197,0.14364015,218.49675,47.558788,16.917038,0,12.949531,14.708499,0,83.824867,0,0,0,0,27.133842,7.5112681,0.85480529,0.27608907,0.080738902,0.14519472,0.72391093,0.064455822,366.79745,118.46998,34.645111,62.303139,310.63062,27.65803,0.46153846,0.85714287,4.3520002,-4.3540001,0.15142463,0.18603583,0.59655464,0.14815174,0.080738902,0.40344536,0.85184824,0.32270646,255.98193,63.571999,34.645111,173.11864,365.52859,138.47353,7,0,3,0.15142463,0.18603583,1,2.51847,21.999775,19.252876,65.19297,73.758316,10.781946,89.636139,0,35.286369,22.850374,110.4649,10.9264,58.724319,28.248404,4.4107962,27.308624,0,73.023178,86.762558,170.74577,68.309998,0.3796615,5.9541965,3.4377053,9.4504347,429.10059,562.09222,32.141354,0,0,0,342.67493,30.161787,32.141354,404.50699,2148,52,150,0.11244117,0.28057069,0.1,0,0,0 556,O(C)c1cc2N(C3[C@@]4(C5N(CC=C[C@@]5(CC)C(OC(=O)C)[C@]3(O)C(OC)=O)CC4)c2cc1[C@]1(CC2C=C(CN(C2)Cc2c1[nH]c1c2cccc1)CC)C(OC)=O)C,Vinorelbine,,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I,0,Rodgers,,,,1/4,LiuR LiuZ_SIDER,Negative,0,126.02282,0,0,3,5,7,0,15,0,111,2,9,57,42,164.28285,1.4800256,0,0,45,0,0,54,0,4,8,0,0,1.2133138,-2.8469932,-0.48161995,0.51880628,2.9783063,-2.9862912,-0.39926913,0.62675768,2.8910007,-2.6138527,-0.29995435,0.69594556,3.219065,76.171181,7,0.10769231,16,119,5,65,3,10,0.15384616,98,0,40.233112,34.016106,28.869514,30.965527,27.3848,20.349678,13.968397,16.555098,8,4,0.73504353,16,0,-0.85570031,-0.41647753,-0.024516204,3.6875174,-0.99730247,-0.29960436,0.075302094,3.7007754,-0.5258767,-0.17806505,0.14270812,3.9380307,42.308167,15.661983,5.9259691,34.743313,12.814288,4.8360023,7.8107157,12,2,0,3,5.013,-7.0107002,21.339996,0,1,44,0,9,7,4,9.4910002,-9.4940004,4.5199051,-4.5199051,0.065962844,0.082979046,323.85632,96.912201,4.9049287,8.6190128,10.324173,44.125496,0,99.225731,113.23331,0,0,0,40.700764,17.919456,0.85118884,0.35676709,0.077149995,0.14881115,0.64323288,0.071661144,646.75153,271.07928,58.62022,113.06989,488.74213,54.449669,0.5,1,9.4910002,-9.4940004,0.069434203,0.088266276,0.5490849,0.25138897,0.13707975,0.4509151,0.74861103,0.31383535,417.20645,191.01073,104.15613,342.61496,568.81067,238.45882,8,0,9,0.069434203,0.088266276,0.3859649,5.02,39.50943,29.48502,135.80443,73.758316,16.724268,142.23436,0,163.50577,75.473625,126.4178,21.428249,104.58631,42.633743,24.320639,35.17506,7.4738488,252.70186,96.994705,239.02684,133.87,0.24234864,7.022368,3.7061298,11.450624,759.82141,1059.729,43.204517,0,0,5.6825762,599.77411,51.636765,62.454014,778.94696,10686,136,338,0.2084281,0.95351344,0.3,4,4,0 557,O(C)c1cc2N(C3[C@@]4(C5N(CC=C[C@@]5(CC)C(OC(=O)C)[C@]3(O)C(OC)=O)CC4)c2cc1[C@]1(CC2C[C@](O)(CN(C2)CCc2c1[nH]c1c2cccc1)CC)C(OC)=O)C,Vinblastine,,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/5,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,131.252,0,0,3,5,8,0,15,0,117,3,11,59,43,173.4566,1.482535,0,0,46,0,0,58,0,4,9,0,0,1.222459,-2.8479846,-0.48563635,0.519045,2.9783225,-2.9862933,-0.40132016,0.6288287,2.8911784,-2.6139307,-0.2990596,0.70578796,3.2190883,80.544006,7,0.10447761,16,125,4,67,5,10,0.14925373,105,0,41.862869,35.300182,29.706377,31.595284,28.220715,21.213078,14.608191,16.891014,9,4,0.73821425,16,0,-0.85614347,-0.41652578,-0.02476852,3.7389591,-0.99730259,-0.31326219,0.075324863,3.7463009,-0.52964067,-0.17773898,0.14302705,3.9855039,44.213856,16.155865,6.2937026,37.085712,13.508465,5.2507606,8.4910355,13,3,0,2,5.1700001,-6.8822398,21.969427,0,1,45,0,8,13,4,9.6070004,-9.6099997,4.8306193,-4.8306193,0.061719995,0.080177538,340.91788,92.646812,4.9049287,8.6190128,20.648346,44.125496,0,116.62836,98.769875,0,0,0,40.700764,25.686996,0.83473587,0.3550514,0.083648823,0.1652641,0.6449486,0.081615284,662.48688,281.78598,66.387756,131.16161,511.86246,64.773842,0.5,1,9.6070004,-9.6099997,0.068595819,0.087200835,0.56373227,0.23223735,0.12280025,0.43626773,0.76776266,0.3134675,447.40524,184.31482,97.460228,346.24323,609.33362,248.78299,8,0,9,0.068595819,0.087200835,0.32203391,3.99087,64.894653,29.48502,135.80443,92.197891,16.724268,157.91719,0,145.86258,94.342026,107.97822,22.04283,104.58631,68.018967,24.320639,31.989487,7.4738488,254.35591,115.43428,239.02684,154.10001,0.23534729,7.0660892,3.7203681,11.553373,793.64844,1098.5822,43.204517,0,0,5.6825762,613.37402,51.636765,76.020935,810.98895,11658,140,350,0.095948122,0.96490324,0.3,4,4,0 558,O(C)c1cc2N(C3[C@@]4(C5N(CC=C[C@@]5(CC)C(OC(=O)C)[C@]3(O)C(OC)=O)CC4)c2cc1[C@]1(CC2C[C@](O)(CN(C2)CCc2c1[nH]c1c2cccc1)CC)C(OC)=O)C=O,Vincristine,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,NA,,Rodgers,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA),Positive,1,130.72041,0,0,3,5,9,0,15,0,116,3,12,60,42,175.01079,1.5087137,0,0,46,0,0,56,0,4,10,0,0,1.2342136,-2.8462536,-0.51059234,0.53313917,2.979995,-2.982764,-0.41878858,0.639144,2.888947,-2.6112814,-0.34223577,0.7112155,3.2172396,79.31559,8,0.11764706,16,124,5,68,5,11,0.16176471,103,0,42.569973,35.285782,29.283728,31.302389,28.758718,21.259766,14.608191,16.891014,9,4,0.75013751,16,0,-0.85613298,-0.41859388,-0.011092599,3.7270858,-1.0055082,-0.3206608,0.07745821,3.7307122,-0.52964067,-0.18183373,0.14639312,3.9733009,45.168686,16.705328,6.4814763,37.394966,13.784099,5.3358068,8.5909319,14,3,0,2,4.7199998,-6.9472098,22.087414,0,1,45,0,8,13,4,9.816,-9.8190002,5.1239204,-5.1239204,0.058285505,0.075588055,321.42215,99.346367,9.1703148,8.6190128,43.644241,44.125496,0,93.389671,98.769875,0,0,0,54.267685,25.686996,0.78993535,0.34080657,0.1001384,0.21006468,0.6591934,0.10992628,630.71741,272.11423,79.954681,167.72441,526.32758,87.769737,0.5,1,9.816,-9.8190002,0.067135289,0.082493126,0.54966366,0.24783489,0.13905478,0.45033631,0.75216508,0.31128153,438.87445,197.88174,111.02715,359.56735,600.56006,248.54019,8,0,9,0.067135289,0.082493126,0.34999999,3.5174699,64.894653,29.48502,179.38304,92.197891,16.724268,125.02001,0,145.86258,94.342026,107.97822,22.056829,128.44853,68.018967,24.320639,31.989487,7.4738488,254.35591,115.43428,225.84604,171.17,0.23200892,7.0874629,3.7168422,11.604924,798.44183,1099.761,56.771439,0,0,5.6825762,579.47461,78.186249,89.58786,824.97198,12104,142,354,0.078010604,0.95377398,0.3,4,4,1 559,O(C)c1cc2N([C@@H]3[C@@]4([C@H]5N(CC=C[C@@]5(CC)[C@@H](O)[C@]3(O)C(=O)N)CC4)c2cc1[C@@]1(c2[nH]c3c(c2CC[N@@]2C[C@@](O)(C[C@H](C1)C2)CC)cccc3)C(OC)=O)C,Vindesine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,123.46761,0,0,3,5,8,0,15,0,110,5,13,55,41,163.38428,1.4853116,0,0,43,0,0,55,0,5,7,0,0,1.2143962,-2.8503358,-0.57900131,0.57151961,2.9739282,-3.0000474,-0.49743858,0.59840232,2.8884504,-2.6134365,-0.40129027,0.725124,3.2181289,71.814384,6,0.095238097,16,118,3,63,5,7,0.11111111,99,0,38.871304,32.600002,27.206377,29.017933,26.288862,20.003628,14.108191,16.313663,9,0,0.73484486,14,0,-0.85614431,-0.41099617,0.039999578,3.7034247,-1.3708395,-0.33301857,0.066856354,3.7109458,-0.52964073,-0.19853754,0.15625942,3.9522612,40.408165,14.29786,5.4289112,34.037281,12.003777,4.5472589,7.4286523,12,6,0,3,3.5829999,-6.1345601,20.553038,0,1,45,0,8,12,5,9.6569996,-9.6599998,4.7052631,-4.7052631,0.059178472,0.082346618,284.37637,79.850655,4.9049287,25.857038,30.972517,27.65803,0,116.62836,98.769875,0,0,0,27.133842,35.098145,0.83471787,0.37966537,0.085103594,0.16528215,0.62033463,0.080178551,610.38721,277.63022,62.231987,120.86253,453.61954,58.630547,0.5,1,9.6569996,-9.6599998,0.068240657,0.086749479,0.55120051,0.24637143,0.12759587,0.44879949,0.75362855,0.32120362,403.06525,180.15904,93.304451,328.18451,551.0907,234.88007,7,0,9,0.068240657,0.086749479,0.27272728,2.7323699,123.17707,19.252876,89.942436,92.197891,16.724268,122.53333,0,145.86258,94.342026,74.652206,20.80595,58.724319,93.404198,24.320639,31.989487,40.371037,254.35591,105.20214,170.31696,164.82001,0.24981998,6.9772801,3.6172116,11.352941,731.24976,1025.9866,29.637598,0,0,23.425066,548.30719,30.161787,93.763428,753.94098,9633,134,332,0.21022147,0.96802419,0.3,4,4,1 560,O(C)c1cc2[C@]34[C@H]([C@H](N(CC3)C)Cc2cc1)CCCC4,Dextromethorphan,,,1,Fourches,,,,,,,,,,,,,,,,,,,,1/3,Fourches LiuZ_Pfizer Ekins,Negative,0,50.251823,0,0,1,1,2,0,6,0,45,0,2,20,18,55.978336,1.243963,0,0,18,0,0,25,0,1,1,0,0,1.6823456,-2.9382522,-0.4978101,0.46479291,2.8838606,-2.931833,-0.42057896,0.57250655,2.9371364,-2.6719491,-0.30717081,0.65590906,3.1496019,31.226175,1,0.043478262,6,48,0,23,2,1,0.043478262,42,0,13.742276,12.69196,11.836499,12.457819,9.7431488,8.121212,6.4871993,7.3088617,3,0,0.66374803,9,0,-0.85774392,-0.38536385,-0.04336733,3.0949688,-0.95593613,-0.29976442,0.08542867,3.1660063,-0.530478,-0.18340944,0.11882629,3.3428226,13.648394,5.0253062,1.9608401,12.06131,4.4104061,1.7122431,2.6597636,2,0,1,0,3.556,-3.6243801,8.1386251,0,1,20,1,4,1,0,1.91,-1.911,1.1075455,-1.1075455,0.06871523,0.31412098,109.18595,34.050835,0,0,0,0,0,100.16315,29.65753,0,0,0,0,2.503756,0.99091399,0.48019978,0.0090860249,0.0090860249,0.51980025,0,273.05746,132.32445,2.503756,2.503756,143.23679,0,0.44444445,0.80000001,1.91,-1.911,0.14659686,0.42386186,0.75657541,0.15853299,0.0090860249,0.24342462,0.84146702,0.2343386,208.48283,43.685547,2.503756,67.078384,231.87569,64.574631,5,0,4,0.14659686,0.42386186,0.050000001,3.3833699,10.999887,3.1243138,3.9819686,18.439579,10.781946,87.14946,0,52.929554,94.342026,5.2434282,8.1368999,0,14.124202,4.4107962,15.596547,0,166.13998,18.439579,68.281059,12.47,0.51481563,5.523562,2.7836709,8.3904343,275.56122,408.89612,2.503756,0,0,0,253.91754,0,2.503756,271.40399,682,41,116,0.585042,0.12786841,0.0,1,0,0 561,O(C)c1cc2[nH]nnc2cc1C(=O)NC[C@H]1N(CCC1)CC=C,Alizapride,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.266651,0,0,2,3,6,0,9,0,44,3,9,23,15,70.366684,1.5992428,0,0,16,0,0,21,0,5,2,0,0,1.5124726,-2.6306486,-0.63548887,0.64470905,2.7356088,-2.7714522,-0.57872415,0.66507256,2.7217853,-2.3522925,-0.44448701,0.78749257,3.0022991,29.131348,6,0.23999999,10,46,2,25,4,7,0.28,34,0,16.233841,13.210179,10.052042,11.120955,11.223877,7.7456117,4.5376935,5.6565967,1,0,0.74212182,12,0,-0.85423058,-0.4293254,0.077778257,2.6585882,-1.161581,-0.3605994,0.14677164,2.664506,-0.52641839,-0.22459526,0.2031434,2.9128497,17.811199,8.3927336,4.1587901,13.400359,6.2263002,3.0525248,3.627594,7,2,1,0,2.0109999,-2.29967,8.7501602,0,1,16,1,3,7,0,4.1570001,-4.158,1.9869851,-1.9869851,0.12816255,0.17635819,92.91674,60.02047,6.6995511,17.238026,0,12.949531,0,55.104759,25.414408,31.722307,0,0,17.442276,2.6406472,0.89746207,0.41075563,0.062340531,0.1025379,0.58924437,0.040197369,289.11627,132.3244,20.082922,33.032452,189.82433,12.949531,0.5,1,4.1570001,-4.158,0.13086361,0.19480519,0.43557951,0.32455087,0.22767213,0.56442052,0.67544913,0.33674836,140.32138,104.55364,73.344284,181.82733,217.59508,108.48306,6,0,3,0.13086361,0.19480519,0.60869563,1.3467,29.010639,41.58659,20.644976,55.318733,27.047791,35.383869,0,57.217827,37.736813,37.344223,8.7565899,23.862217,47.327694,34.673759,12.410972,4.2882738,90.666367,60.577518,67.484665,83.139999,0.45137304,5.643856,3.3817077,8.7439032,322.14871,424.96661,29.230181,0,0,5.6825762,235.77359,12.949531,53.754837,315.37698,1269,33,118,0.36797857,0.26730478,0.0,0,0,0 562,O(C)c1cc2c([nH]cc2CCNC(=O)C)cc1,Melatonin,0,Zhu LD,,,-1,0,LiuR_2015,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/5,Zhu LiuR LiuZ_Pfizer Ekins,Negative,0,37.352688,1,0,0,1,2,0,9,0,33,2,4,17,12,50.359291,1.5260391,0,0,13,0,0,16,0,2,2,0,0,1.7972568,-2.4953773,-0.53709203,0.48688859,2.4617653,-2.6543925,-0.51111978,0.61130834,2.4695349,-2.2215166,-0.32801703,0.691064,2.7397633,21.685312,4,0.22222222,10,34,1,18,4,5,0.27777779,23,0,12.250712,10.040112,8.2236147,9.1293917,8.2027082,5.5889874,3.6302624,4.6935067,0,0,0.71583831,10,0,-0.86282355,-0.42540687,0.038134821,2.4326022,-1.1615965,-0.3339909,0.11525509,2.5406013,-0.50581318,-0.20744896,0.16352496,2.7282343,13.432098,6.25,3.4844444,9.6961603,4.4109182,2.4150267,2.5158217,4,2,1,0,1.778,-1.94012,6.7282829,0,1,10,1,2,4,0,2.7460001,-2.7479999,1.4538251,-1.4538251,0.14986332,0.24787362,112.44937,38.316223,0,17.238026,12.949531,0,0,47.674564,0,0,0,0,13.566921,2.7775381,0.88041914,0.26133183,0.066719659,0.11958089,0.7386682,0.052861232,215.67818,64.01902,16.34446,29.293989,180.95314,12.949531,0.5,1,2.7460001,-2.7479999,0.20721048,0.26564774,0.586357,0.32096007,0.13451929,0.413643,0.6790399,0.27912369,143.64114,78.626289,32.953484,101.33102,166.34589,68.377541,5,0,2,0.20721048,0.26564774,1,1.85507,29.010639,5.2587838,40.647747,18.439579,3.185575,54.252274,0,74.861008,0,38.569443,6.7238402,23.862217,10.999887,34.79628,8.4290028,4.7171016,89.012314,23.698362,68.709885,54.119999,0.54234898,5.1699252,3.1059549,7.8481841,244.97217,324.49088,16.070677,0,0,11.365152,188.47502,12.949531,27.435829,232.28299,561,22,84,0.12866676,0.12570494,0.0,0,0,0 563,O(C)c1cc2c(cc(cc2)C(C(O)=O)C)cc1,Naproxen,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,6,1,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,0,1,Chen,6/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,36.381104,0,0,1,1,3,0,10,0,31,2,5,17,13,42.219261,1.3619117,0,0,14,0,0,14,0,0,3,0,0,1.9000838,-2.4248927,-0.56528926,0.46796951,2.4700232,-2.3802681,-0.50768757,0.59575665,2.5456135,-2.1802802,-0.33897093,0.68067133,2.720829,18.178898,3,0.16666667,11,32,1,18,3,3,0.16666667,20,0,12.413849,9.8051624,8.5414515,9.7067423,8.1133919,5.4208717,4.3807683,5.8433366,1,1,0.7219038,10,0,-0.78921527,-0.43657199,0.054770451,2.4244368,-0.88673967,-0.33036935,0.11230606,2.5813954,-0.50057578,-0.22850801,0.17239313,2.72595,13.432098,5.7600002,3.0625,9.8559999,4.1370625,2.16225,2.3985229,3,1,1,0,3.293,-3.5457799,6.614737,0,1,11,1,2,3,0,2.625,-2.6270001,1.3275054,-1.3275054,0.20097521,0.26206553,42.0592,46.846992,0,0,10.324173,14.708499,0,49.883102,49.019615,0,0,0,13.566921,10.271297,0.79351473,0.51859492,0.10071927,0.20648526,0.48140511,0.10576598,187.80891,122.74094,23.838217,48.870888,113.93887,25.032671,0.5,1,2.625,-2.6270001,0.25104761,0.24743053,0.68789673,0.42072108,0.10071927,0.3121033,0.57927895,0.21138403,162.81126,99.57618,23.838217,73.868546,137.10362,50.030331,5,0,2,0.25104761,0.24743053,1,3.0365,10.999887,7.7454643,23.862217,25.385227,3.185575,35.383869,4.4107962,111.00504,0,38.569443,6.6550798,23.862217,10.999887,25.385227,12.839799,5.1459289,105.85911,7.7454643,68.709885,46.529999,0.54234898,5.1699252,3.0254464,7.8550062,236.67981,318.96631,2.503756,0,0,0,177.21053,14.708499,29.637598,230.263,530,26,86,0.087945022,0.027270861,0.0,0,0,1 564,O(C)c1cc2c(cc(cc2)CCC(=O)C)cc1,Nabumetone,,,0,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,I ,0,Rodgers,,,,2/3,LiuR LiuZ_SIDER Rodgers,Positive,1,38.672688,0,0,1,2,2,0,10,0,33,0,2,17,14,41.861649,1.2685348,0,0,15,0,0,16,0,0,2,0,0,1.7782995,-2.4584222,-0.58617449,0.44741899,2.4749813,-2.4265659,-0.53105372,0.52749443,2.5291622,-2.2072961,-0.3495771,0.67764133,2.7344222,20.365313,4,0.22222222,11,34,1,18,5,4,0.22222222,22,0,12.250712,10.194812,9.378315,10.543606,8.1858721,5.749671,4.9331746,6.4931664,0,0,0.68172354,11,0,-0.78936958,-0.42884243,-0.02823361,2.4284029,-0.88673663,-0.30695269,0.079536863,2.5855238,-0.50196379,-0.20780252,0.15728205,2.7304916,13.432098,6.25,3.7288942,9.8559999,4.4889998,2.6327515,2.6025639,2,0,1,0,3.187,-3.5688,6.9476504,0,1,11,1,2,4,0,1.976,-1.977,1.0210576,-1.0210576,0.12793639,0.34071866,63.556671,46.846992,8.458519,0,0,0,0,58.584419,49.019615,0,0,0,13.566921,2.503756,0.93373924,0.50992119,0.066260755,0.066260755,0.49007878,0,226.46622,123.67471,16.070677,16.070677,118.86218,0,0.45454547,0.83333331,1.976,-1.977,0.22672065,0.28831562,0.79579663,0.37853473,0.066260755,0.20420338,0.62146527,0.13794263,193.01004,91.80864,16.070677,49.526855,150.72826,33.456177,6,1,2,0.22672065,0.28831562,0.05882353,3.3699701,10.999887,5.6876111,23.862217,0,3.185575,54.252274,0,111.00504,18.868406,38.569443,6.9502001,23.862217,10.999887,0,8.4290028,5.1459289,143.59592,5.6876111,68.709885,26.299999,0.54234898,5.1699252,3.159863,7.8337398,242.5369,334.87326,16.070677,0,0,0,206.61897,8.458519,16.070677,228.291,566,23,84,0.39079076,0.16195035,0.0,0,0,1 565,O(C)c1cc2c(cc1OC)C[C@@H]2CN(CCCN1CCc2cc(OC)c(OC)cc2CC1=O)C,Ivabradine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,77.73455,0,0,3,4,6,0,12,0,70,0,6,34,26,100.94091,1.442013,0,0,27,0,0,36,0,2,5,0,0,1.1835105,-2.7389853,-0.3336232,0.35229304,2.6734371,-2.7788212,-0.22821198,0.46050078,2.7148736,-2.4597635,-0.13856548,0.54556489,2.9502118,51.93745,10,0.27027026,12,73,1,37,7,10,0.27027026,60,0,24.241911,20.979275,18.043606,19.258783,16.46459,11.918132,7.3287864,8.882143,1,0,0.70771813,19,0,-0.86166441,-0.3776291,-0.1071291,2.8797202,-0.96841091,-0.32994765,0.041246805,2.9241641,-0.53987157,-0.13606453,0.077760108,3.1330969,27.046019,12.497042,6.2971635,22.398638,10.287457,5.161849,6.7772059,7,0,1,0,2.82548,-3.85934,13.237692,0,1,21,0,4,11,2,4.5910001,-4.5960002,2.6160374,-2.6160374,0.087094612,0.13200599,238.06764,76.947487,33.834076,0,12.949531,0,0,107.1964,0,0,0,0,13.566921,10.015024,0.92583603,0.26549822,0.047874629,0.074163973,0.73450178,0.026289349,456.04562,130.77835,23.581945,36.531475,361.79874,12.949531,0.47368422,0.89999998,4.5910001,-4.5960002,0.12393814,0.17624021,0.55086946,0.16532584,0.047874629,0.44913054,0.83467418,0.40125591,271.3457,81.435722,23.581945,221.23141,411.14139,197.64946,10,0,4,0.12393814,0.17624021,0.20588236,3.3099101,43.99955,11.507411,23.862217,73.758316,12.7423,231.03787,4.4107962,70.572739,18.868406,20.973713,13.1639,23.862217,50.24818,0,38.126808,0,146.04636,79.017097,174.43266,60.470001,0.34317648,6.2094536,4.0354848,9.8391371,492.57709,662.11951,23.581945,0,0,0,429.07593,12.949531,23.581945,468.59399,4157,58,178,0.12231486,0.74531519,0.5,2,1,0 566,O(C)c1cc2c(nc(nc2N)N2CCCN(CC2)C(=O)CCC)cc1OC,Bunazosin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.349411,0,0,2,3,5,0,10,0,54,1,6,27,16,85.306808,1.5797558,0,0,19,0,0,27,0,5,3,0,0,1.5896933,-2.6102941,-0.53729934,0.41186616,2.6641796,-2.7105079,-0.47461602,0.52260578,2.6271508,-2.343303,-0.29115751,0.67141289,2.9371309,40.24659,6,0.20689656,11,56,1,29,4,6,0.20689656,44,0,19.38854,16.195398,12.604448,13.405413,13.066412,9.2894564,4.9653606,5.7483482,0,0,0.73149461,15,0,-0.84945101,-0.42802346,-0.024723491,2.7584801,-1.3348356,-0.36477622,0.066506214,2.7920628,-0.52637845,-0.17477612,0.10507235,3.0228105,21.702734,10.15625,5.1358023,17.080273,7.9146051,3.972986,5.0068002,8,2,1,0,1.16974,-3.93801,10.303685,1,1,18,1,3,8,0,5.2319999,-5.2340002,2.408251,-2.408251,0.092816927,0.1433903,177.65526,49.353413,45.345627,0,28.631105,0,0,41.912434,18.747677,0,0,11.365152,20.21804,5.0075121,0.8362233,0.24420385,0.091881908,0.1637767,0.75579613,0.07189478,333.0144,97.250816,36.590706,65.221809,300.98541,28.631105,0.46666667,0.875,5.2319999,-5.2340002,0.13761468,0.17195262,0.4899646,0.15342781,0.091881908,0.5100354,0.84657216,0.41815346,195.12166,61.100513,36.590706,203.11456,337.13571,166.52386,8,0,3,0.13761468,0.17195262,1,2.0680001,58.021278,41.954155,23.862217,73.758316,0,70.767738,0,40.003471,56.605217,48.039883,10.53724,23.862217,58.695148,3.1243138,10.486856,8.9441147,124.78877,79.017097,104.09375,93.809998,0.40063059,5.8579812,3.581033,9.2013073,398.23621,510.53964,29.939585,0,0,17.742489,286.79092,39.821667,47.682076,373.457,1937,48,138,0.20550339,0.14663534,0.5,0,0,0 567,O(C)c1cc2c(nccc2C(O)C2N3CC(C(C2)CC3)C=C)cc1,Quinidine,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers,Positive,1,55.00703,0,0,3,4,4,0,10,0,48,1,5,24,20,67.60054,1.4083445,0,0,20,0,0,24,0,2,2,0,0,1.4634196,-2.907095,-0.59050947,0.60681129,2.8452537,-2.9229503,-0.53782898,0.64400125,2.8598366,-2.6418777,-0.39043638,0.74600792,3.1059954,31.452969,4,0.14814815,11,51,1,27,4,4,0.14814815,39,0,16.681435,14.058926,12.309036,13.68987,11.70704,8.6829901,6.439959,7.9562564,4,4,0.69930238,12,0,-0.8489871,-0.41208896,0.051889453,2.9162807,-0.9527958,-0.32904956,0.11949125,2.978549,-0.52269238,-0.20971419,0.16281939,3.1685472,17.415638,7.3188691,3.2410715,14.071748,5.8552427,2.5744591,3.4330623,4,1,1,0,2.77,-3.0364201,9.48242,0,1,21,1,4,8,0,3.8039999,-3.8050001,1.7095057,-1.7095057,0.12301793,0.22556403,107.20964,71.247635,0,0,10.324173,0,0,81.823105,12.254904,22.301268,0,0,5.6825762,10.271297,0.91816616,0.41210568,0.0496828,0.081833854,0.58789432,0.032151055,294.83655,132.33315,15.953873,26.278046,188.78145,10.324173,0.5,1,3.8039999,-3.8050001,0.11146162,0.2128778,0.60460544,0.31682831,0.157296,0.39539456,0.68317169,0.23809855,194.14763,101.7382,50.510044,126.96696,219.3764,76.456917,6,0,4,0.11146162,0.2128778,1,3.2686999,36.385113,19.909843,3.9819686,36.879158,12.007167,35.383869,0,110.14738,44.20546,37.344223,9.5137796,0,56.294956,8.8215923,18.879622,4.7171016,143.16708,36.879158,67.484665,45.59,0.44886449,5.7548876,3.2671726,8.8857107,321.11459,463.9252,8.1863317,0,0,0,275.77515,0,21.753254,324.42398,1286,42,132,0.11546257,0.79004276,0.0,0,0,1 568,O(C)c1ccc(-n2nc(c3c2C(=O)N(CC3)c2ccc(N3CCCCC3=O)cc2)C(=O)N)cc1,Apixaban,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,69.377823,0,0,2,4,5,0,17,0,59,1,6,34,22,95.273491,1.6148049,0,0,25,0,0,25,0,5,4,0,0,1.24131,-2.6682076,-0.61487907,0.62908632,2.6414888,-2.6797991,-0.53028673,0.68943131,2.690732,-2.4019272,-0.44288325,0.8039332,2.9100523,37.400173,5,0.13157895,17,63,3,38,2,5,0.13157895,43,0,23.819262,18.860641,14.861443,16.672998,16.473566,11.260964,7.3498411,9.4158163,0,0,0.75945008,17,0,-0.83048755,-0.44085589,0.055712894,2.7837682,-1.3703396,-0.34362498,0.11895886,2.8311117,-0.51962191,-0.21605732,0.18299484,3.0693631,25.641273,11.170909,5.2176199,18.014021,7.757381,3.5937371,4.1100478,9,2,1,0,1.3940001,-4.7254,12.606719,0,1,28,0,5,6,3,6.1739998,-6.1750002,2.8763235,-2.8763235,0.096518546,0.12674111,126.87589,62.077316,6.6995511,23.937576,12.949531,25.899061,0,124.14317,0,0,9.4210396,0,40.700764,9.1548758,0.79924756,0.41510966,0.11283161,0.20075245,0.58489037,0.087920837,353.15454,183.41985,49.855637,88.704231,258.43893,38.848595,0.47058824,0.8888889,6.1739998,-6.1750002,0.11597019,0.12955466,0.59230256,0.3913548,0.14931519,0.40769747,0.6086452,0.25838226,261.71408,172.92355,65.976227,180.1447,268.93524,114.16848,9,0,5,0.11597019,0.12955466,1,2.6995699,50.145702,34.215927,23.862217,36.879158,56.423504,54.252274,0,143.90222,56.605217,10.756924,12.66604,71.586647,29.439466,6.2486277,13.942498,41.167431,216.61909,52.655506,35.383869,110.76,0.34983629,6.2479277,3.7815547,9.8777533,441.8588,605.0509,52.625557,0,0,17.742489,310.12421,38.848595,70.36805,459.50598,3561,61,186,0.05584519,0.40824521,0.8,3,3,0 569,O(C)c1ccc(OC)cc1C(O)C(N)C,Methoxamine HCl,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,34.201481,0,0,1,2,4,0,6,0,32,2,6,15,11,47.704498,1.4907656,0,0,11,0,0,17,0,1,3,0,0,2.6375401,-2.577419,-0.53087717,0.52474123,2.5536683,-2.7133665,-0.49601769,0.57671332,2.5849876,-2.3246307,-0.37137607,0.69448495,2.8000765,21.756519,4,0.26666668,6,32,0,15,5,4,0.26666668,26,0,11.422285,9.2278118,7.3867512,8.0080719,7.0957541,4.7536697,2.9373927,3.7103434,2,2,0.71484935,7,0,-0.82991499,-0.38826355,-0.0037161876,2.4294412,-1.3634292,-0.32008365,0.092890315,2.5329864,-0.51864755,-0.20613976,0.13183671,2.6846268,13.066667,5.915,3.2256,11.045362,4.9353037,2.6627915,3.6341479,4,3,1,0,0.99800003,-1.2752301,5.8500795,0,1,6,1,1,4,0,2.9879999,-2.99,1.5349463,-1.5349463,0.1370084,0.25118884,72.411362,64.47583,17.238026,0,10.324173,0,0,55.51239,0,0,0,0,0,19.426172,0.8757233,0.31304234,0.081149332,0.12427671,0.68695766,0.043127369,209.6376,74.93856,19.426172,29.750345,164.44939,10.324173,0.42857143,0.75,2.9879999,-2.99,0.14190094,0.33110368,0.56123698,0.24395306,0.081149332,0.43876299,0.75604695,0.35761368,134.35338,58.399422,19.426172,105.03458,180.98853,85.608406,4,0,1,0.14190094,0.33110368,0.26666668,1.1799001,80.282188,0,3.9819686,0,3.185575,70.767738,0,52.929554,6.4686494,43.81287,5.8266201,0,47.385002,0,24.123049,32.897186,52.929554,0,104.09375,64.709999,0.56650949,4.9068904,2.6586816,7.5385251,239.38794,295.53217,5.0075121,0,0,0,182.43445,0,36.316921,211.261,358,22,70,0.42297968,0.027295101,0.0,0,0,0 570,O(C)c1ccc(OC)cc1C(O)CNC(=O)CN,Midodrine ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,38.530273,0,0,1,2,5,0,6,0,36,3,8,18,11,58.039101,1.6121973,0,0,12,0,0,18,0,2,4,0,0,2.4841106,-2.5183814,-0.55888224,0.50219607,2.5079534,-2.7392478,-0.5323115,0.55454302,2.5371077,-2.2550323,-0.36094645,0.69660985,2.7616196,24.467726,6,0.33333334,6,36,1,18,5,7,0.3888889,29,0,13.543606,10.472923,7.7236147,8.4222851,8.6169224,5.4873805,2.7885108,3.6161563,1,1,0.75360233,10,0,-0.83185714,-0.42850268,0.032605585,2.4358749,-1.363314,-0.39620247,0.073598839,2.5116773,-0.51093465,-0.21999606,0.1502265,2.6926322,16.055555,8.2268429,4.8979592,12.824219,6.4775224,3.8156688,4.6149535,6,4,1,0,-0.33700001,-1.12059,6.7500687,0,1,6,1,1,6,0,4.2880001,-4.29,2.1087527,-2.1087527,0.11130761,0.18273459,65.396179,94.729698,17.238026,8.6190128,23.273705,0,0,36.764713,0,0,0,0,13.566921,19.563063,0.79794586,0.25038284,0.1186811,0.20205417,0.74961716,0.083373077,222.74762,69.894699,33.129982,56.403687,209.25662,23.273705,0.5,1,4.2880001,-4.29,0.1326959,0.23076923,0.41413271,0.25829446,0.1186811,0.58586729,0.74170554,0.46718618,115.6057,72.103233,33.129982,163.54562,207.04808,130.41563,5,0,1,0.1326959,0.23076923,1,-0.092399999,98.292938,5.2587838,23.862217,36.879158,3.185575,70.767738,0,52.929554,6.4686494,10.486856,6.6680899,23.862217,47.385002,18.01075,20.141081,32.897186,52.929554,42.137939,70.767738,93.809998,0.50325835,5.1699252,3.0960958,8.0422955,279.15131,337.42731,18.574432,0,0,5.6825762,186.92545,12.949531,55.566422,254.286,649,25,82,0.28721994,0.072546564,0.0,0,0,0 571,O(C)c1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C1=NNC(=O)C[C@@H]1C,Pimobendan,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.446274,0,0,3,3,5,0,15,0,43,3,8,25,16,67.560112,1.5711654,0,0,19,0,0,18,0,4,2,0,0,1.3088392,-2.5542364,-0.57380402,0.54956877,2.5850978,-2.6066422,-0.53807992,0.67086267,2.5935864,-2.3060617,-0.3478944,0.74893939,2.8424006,25.191727,3,0.10714286,16,46,2,28,3,3,0.10714286,28,0,17.38854,14.036833,11.325909,12.853006,12.135362,8.1481524,5.6872282,7.4931664,1,0,0.74378818,15,0,-0.8296352,-0.45475009,0.072747193,2.5748844,-1.1344544,-0.33844262,0.11256547,2.6696618,-0.51575571,-0.21605732,0.19305076,2.8753603,18.367348,7.9349999,3.9835391,12.72649,5.4065299,2.6800988,2.7522459,6,2,1,0,3.2679999,-5.3392401,9.5317698,0,1,22,1,4,3,0,3.579,-3.5799999,1.934252,-1.934252,0.1247747,0.17986898,63.708366,71.211037,11.190562,17.238026,12.949531,0,0,73.529427,31.002581,0,9.4210396,9.5579309,13.566921,2.6406472,0.87749028,0.44212481,0.081532247,0.12250969,0.55787516,0.040977444,277.30103,139.71854,25.765499,38.715031,176.29752,12.949531,0.46666667,0.875,3.579,-3.5799999,0.15898296,0.15921788,0.67206109,0.4035666,0.11091097,0.32793891,0.5964334,0.21702795,212.3821,127.53352,35.049648,103.63396,188.48253,68.58432,8,0,4,0.15898296,0.15921788,0.47999999,3.0985999,28.888117,24.801062,40.647747,0,7.5963712,52.046875,0,133.30406,18.868406,38.569443,9.6542397,23.862217,44.448425,39.084553,8.4290028,9.8017693,142.3707,8.0155315,68.709885,79.370003,0.43513325,5.8073549,3.5662801,8.9588079,316.01605,449.56213,25.491716,0,0,9.4210396,220.01808,30.839645,46.277908,334.379,1613,40,136,0.70878452,0.40286011,0.3,0,0,0 572,O(C)c1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C,Avobenzone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,52.275448,0,0,2,3,3,0,12,0,45,0,3,23,18,57.832443,1.2851654,0,0,20,0,0,22,0,0,3,0,0,1.7395974,-2.6313655,-0.57795835,0.50298995,2.5773914,-2.5362844,-0.49597207,0.59897631,2.6790488,-2.3691337,-0.36042181,0.7072295,2.8461285,27.882553,5,0.20833333,12,46,2,24,4,6,0.25,32,0,17.03517,14.050653,12.825909,14.328063,10.80788,7.6204619,6.5998411,8.5378246,0,0,0.68626034,14,0,-0.7922259,-0.38243848,-0.01369696,2.5580063,-0.88676637,-0.26862204,0.12660201,2.6597645,-0.52149332,-0.202099,0.1403933,2.8314452,19.326389,8.3927336,5.5,14.241593,6.0917997,3.9464934,3.7720406,3,0,1,0,4.5190001,-5.7409201,9.2442951,0,1,12,1,2,6,0,2.846,-2.8469999,1.5303123,-1.5303123,0.11147278,0.227347,76.333984,64.079079,0,16.917038,0,0,0,51.228157,105.26265,0,0,0,27.133842,2.503756,0.91370833,0.541924,0.086291641,0.086291641,0.458076,0,313.82089,186.1284,29.637598,29.637598,157.33009,0,0.5,1,2.846,-2.8469999,0.14862965,0.20021075,0.79167122,0.37816903,0.086291641,0.20832878,0.62183094,0.12203715,271.90622,129.88538,29.637598,71.552292,213.57314,41.914696,7,1,2,0.14862965,0.20021075,1,4.4484,10.999887,11.375222,0,0,57.281158,35.383869,0,141.14548,18.868406,105.22147,9.1414003,47.724434,10.999887,0,14.800153,0,160.01389,11.375222,135.36191,43.369999,0.43892586,5.5849624,3.5616319,8.7110453,343.4585,452.29626,29.637598,0,0,0,281.24435,16.917038,29.637598,310.39301,1368,34,116,0.53189993,0.06446635,0.5,0,0,0 573,O(C)c1ccc(cc1)C(=O)N1CCCC1=O,Aniracetam,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,33.294308,1,1,0,0,3,0,6,0,29,0,3,16,10,45.001293,1.5517688,0,0,12,0,0,13,0,1,3,0,0,1.8476701,-2.4272513,-0.61127472,0.57817471,2.6373382,-2.4939795,-0.52494848,0.58562523,2.6169357,-2.1999762,-0.42721808,0.76719868,2.8887026,20.023691,3,0.17647059,6,30,2,17,2,3,0.17647059,22,0,11.543606,9.1026802,7.4307213,8.2591486,7.7195454,5.2089825,3.4249206,4.3745747,0,0,0.74961311,9,0,-0.79950231,-0.43115771,0.035761155,2.3791492,-0.97468114,-0.33635622,0.098066621,2.4110193,-0.52230513,-0.20907082,0.16679075,2.6410809,12.456747,5.5576558,2.8311112,9.045125,3.9409897,1.9719763,2.2279217,4,0,1,0,1.387,-2.0952401,6.0288482,0,1,11,1,2,2,0,2.5220001,-2.523,1.348557,-1.348557,0.19348711,0.2579883,74.692154,38.316223,0,0,12.949531,12.949531,0,57.720928,0,0,0,0,27.133842,2.503756,0.75455141,0.38608781,0.13098566,0.24544859,0.61391222,0.11446292,170.72931,87.358528,29.637598,55.536659,138.90744,25.899061,0.44444445,0.80000001,2.5220001,-2.523,0.22561459,0.22592153,0.58576781,0.34763166,0.13098566,0.41423216,0.65236831,0.28324652,132.53932,78.657211,29.637598,93.726639,147.60875,64.089043,5,0,2,0.22561459,0.22592153,1,1.4578,10.999887,13.641881,23.862217,18.439579,27.047791,35.383869,0,70.572739,37.736813,5.2434282,5.8271499,47.724434,14.124202,0,8.4290028,0,108.30955,28.957146,35.383869,46.610001,0.56510133,5.0874629,2.9563267,7.6801038,226.26596,292.47086,29.637598,0,0,0,161.47597,25.899061,29.637598,219.23999,453,22,80,0.15823071,0.023504645,0.0,0,0,0 574,O(C)c1ccc(cc1)C(=O)Nc1ccccc1CCC1N(CCCC1)C,Encainide,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,2/3,Fourches LiuZ_SIDER Rodgers,Positive,1,61.194202,0,0,2,3,3,0,12,0,54,1,4,26,21,74.050491,1.3713053,0,0,22,0,0,28,0,2,2,0,0,1.4561683,-2.8156285,-0.57642043,0.62146586,2.7313206,-2.8135705,-0.4983702,0.70076668,2.7831035,-2.5445449,-0.4207471,0.76572853,2.9977591,36.123795,6,0.21428572,12,56,1,28,4,7,0.25,43,0,18.35516,15.702503,13.938793,15.363597,12.669035,9.4069042,7.0687675,8.8409014,1,1,0.67749083,15,0,-0.85788882,-0.40304524,0.068782918,2.7647288,-0.99326134,-0.29203624,0.14875947,2.8434379,-0.52367878,-0.20211107,0.17115965,3.0228717,20.727041,10.518627,5.9972839,16.13147,8.0987434,4.5820818,5.0247941,4,1,1,0,4.487,-4.2940898,10.591684,0,1,18,1,3,8,0,3.6329999,-3.6340001,1.8342828,-1.8342828,0.13974327,0.18967192,105.29788,55.377766,0,8.6190128,0,12.949531,0,134.71933,45.466026,0,0,0,13.566921,2.6406472,0.92299461,0.51868373,0.042805016,0.077005394,0.48131624,0.034200374,349.48001,196.39291,16.207567,29.157099,182.2442,12.949531,0.46666667,0.875,3.6329999,-3.6340001,0.14973851,0.22289488,0.72968644,0.30756453,0.042805016,0.27031356,0.6924355,0.22750853,276.28638,116.45534,16.207567,102.35075,262.18176,86.143173,8,0,3,0.14973851,0.22289488,1,4.3643699,10.999887,26.393848,3.9819686,18.439579,30.233366,87.14946,0,141.14548,75.473625,8.0001755,10.59792,23.862217,14.124202,0,15.596547,20.767498,235.4875,23.698362,68.281059,41.57,0.41210872,5.8073549,3.6272559,9.0922279,378.63712,520.26978,16.070677,0,0,5.6825762,321.64252,12.949531,21.753254,352.478,1869,38,130,0.67395657,0.71893835,0.3,0,0,1 575,O(C)c1ccc(cc1)C(CN(C)C)C1(O)CCCCC1,Venlafaxine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,,,,,,,,I ,0,Rodgers,0,1,Chen,5/6,Zhu Fourches LiuR LiuZ_SIDER Rodgers Chen,Positive,1,50.627411,0,0,1,2,3,0,6,0,47,1,4,20,17,61.196846,1.3020605,0,0,17,0,0,27,0,1,2,0,0,2.0346856,-2.8248301,-0.40787959,0.32979575,2.7955263,-2.7991626,-0.36227524,0.42371812,2.8721621,-2.5775359,-0.18284795,0.50604457,3.0407004,33.41259,5,0.23809524,6,48,0,21,7,5,0.23809524,42,0,14.587576,12.932068,11.629392,12.303119,9.5486603,7.5607066,5.5140724,6.3703566,1,1,0.6592688,10,0,-0.86248112,-0.36580491,-0.075233549,2.8762689,-0.95362854,-0.29343587,0.0586842,2.9491136,-0.52875996,-0.15983142,0.068306521,3.113286,16.371881,7.3198571,4.25,14.468102,6.4241943,3.7111812,4.6472945,3,1,1,0,3.207,-2.5113399,8.250886,0,1,12,1,2,7,0,2.596,-2.5969999,1.484614,-1.484614,0.1415752,0.26130128,119.23232,38.316223,0,0,10.324173,0,0,90.598351,50.613747,0,0,0,0,10.271297,0.93550938,0.47434005,0.032162517,0.064490609,0.52565992,0.032328088,298.76065,151.4834,10.271297,20.595469,167.87271,10.324173,0.5,1,2.596,-2.5969999,0.15408321,0.31189835,0.67039043,0.19257328,0.032162517,0.32960957,0.80742675,0.29744706,214.09328,61.499451,10.271297,105.26283,257.85666,94.991531,5,0,2,0.15408321,0.31189835,0.050000001,3.0355999,36.385113,3.1243138,0,18.439579,3.185575,101.17825,4.4107962,70.572739,94.342026,5.2434282,8.2323799,0,39.50943,0,12.839799,0,164.91476,18.439579,101.17825,32.700001,0.48464775,5.3923173,3.0437269,8.3703442,319.35611,420.78131,2.503756,0,0,0,278.90891,0,16.070677,277.40799,792,30,100,0.45768985,0.028839044,0.0,0,0,1 576,O(C)c1ccc(cc1)\C=C\C,Anethole,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,26.403517,1,1,0,0,1,0,6,0,23,0,1,11,10,27.803095,1.2088301,0,0,10,0,0,12,0,0,1,0,0,2.1717937,-2.2829707,-0.60960805,0.61882997,2.217895,-2.2456794,-0.51922935,0.72782809,2.4059055,-1.9806354,-0.44170481,0.78905535,2.5403597,15.034484,2,0.18181819,6,23,1,11,3,2,0.18181819,16,0,8.1044483,6.8723497,6.4641018,7.3973413,5.3637033,3.6330984,3.020726,4.2483482,0,0,0.64061958,8,0,-0.78954154,-0.38732326,0.035486583,2.1179686,-0.88675243,-0.25802836,0.14556168,2.2996199,-0.48365974,-0.20017615,0.16678542,2.4226682,9.090909,4.7928996,2.8444445,6.6083035,3.3592896,1.9290521,2.0181096,1,0,1,0,2.8039999,-2.86235,4.7425532,0,1,7,1,1,2,0,1.428,-1.429,0.73152781,-0.73152781,0.10368525,0.47559634,37.793816,46.846992,0,0,0,0,0,45.466026,49.019615,0,0,0,0,2.503756,0.98621511,0.53399378,0.013784911,0.013784911,0.46600625,0,179.12645,96.989395,2.503756,2.503756,84.640808,0,0.5,1,1.428,-1.429,0.19607843,0.25402379,0.78111398,0.41861528,0.081256635,0.21888605,0.58138472,0.1376294,141.87389,76.03318,14.75866,39.756317,105.59702,24.997658,4,0,1,0.19607843,0.25402379,1,2.7283001,10.999887,0,0,0,3.185575,35.383869,0,88.215919,17.643185,38.569443,4.7701998,0,10.999887,0,8.4290028,0,88.215919,17.643185,68.709885,9.2299995,0.68403846,4.4594316,2.6623862,6.5568075,181.6302,231.34634,2.503756,0,0,0,170.5849,0,2.503756,148.205,170,12,48,0.59509885,0.01429744,0.0,0,0,1 577,O(C)c1ccc(cc1)\C=C\C(OCC(CCCC)CC)=O,Octyl Methoxycinnamate,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,51.422619,0,0,1,2,2,0,6,0,47,0,2,21,17,59.040707,1.2561852,0,0,18,0,0,26,0,0,3,0,0,2.0941329,-2.718719,-0.55119622,0.53672528,2.672575,-2.6348469,-0.48448667,0.59233183,2.7840009,-2.4744008,-0.3832632,0.69045961,2.9166861,33.213383,9,0.42857143,6,47,2,21,8,10,0.47619048,39,0,15.501789,13.301731,12.076985,13.087576,10.189402,7.680305,6.3710093,7.588448,1,1,0.66208339,15,0,-0.79765242,-0.38327566,0.021480611,2.5551705,-0.88676381,-0.2617307,0.10243662,2.6559176,-0.53290796,-0.20073029,0.14724268,2.7877214,19.047619,11.552,8.2653065,15.522734,9.3113575,6.6061063,6.8827491,3,0,1,0,5.5279999,-5.11444,8.7226362,0,1,7,1,1,9,0,2.276,-2.277,1.5149953,-1.5149953,0.18918093,0.22964555,101.23335,70.329056,0,0,0,14.708499,0,47.674564,88.1091,0,0,0,13.566921,5.0075121,0.90228981,0.45315605,0.054529805,0.097710207,0.54684395,0.043180406,307.34607,154.35809,18.574432,33.282932,186.2709,14.708499,0.46666667,0.875,2.276,-2.277,0.31019333,0.25032938,0.78500986,0.27039346,0.054529805,0.21499015,0.72960657,0.16046035,267.39713,92.103859,18.574432,73.23188,248.52515,54.657448,8,0,1,0.31019333,0.25032938,1,4.4679999,10.999887,7.7454643,34.862103,20.926258,7.5963712,35.383869,0,88.215919,93.116806,71.895454,8.6293001,34.862103,10.999887,4.4107962,8.4290028,0,163.68954,46.314907,102.0359,35.529999,0.45371634,5.3923173,3.6363232,8.4397335,340.629,438.61996,16.070677,0,0,0,287.49435,17.212255,16.070677,290.40298,1188,25,92,0.35738358,0.14525642,0.5,0,0,1 578,O(C)c1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1,Picotamide,,,,,,,,,,,,,no hepatotoxic,0,LiuZ_OBrien,,,,,,,,,0/1,LiuZ_OBrien,Negative,0,57.10186,0,0,2,3,5,0,18,0,48,2,7,28,19,76.646088,1.5967934,0,0,21,0,0,20,0,4,3,0,0,1.4501843,-2.40258,-0.58835882,0.65007102,2.3711653,-2.4924371,-0.51808447,0.73024589,2.4155872,-2.1000755,-0.44768941,0.78933167,2.6701536,29.656139,7,0.23333333,18,50,2,30,3,9,0.30000001,30,0,19.769375,15.384238,12.265066,14.23384,13.669035,8.6936979,5.4331746,7.5824828,0,0,0.74038506,16,0,-0.8301273,-0.44594261,0.090420187,2.5039048,-1.132334,-0.33689412,0.15769531,2.565578,-0.48517939,-0.21454535,0.18116727,2.7853405,22.68,12,7.038734,15.30006,7.9665651,4.6197443,4.3531756,7,2,1,0,1.605,-2.74704,10.762917,0,1,18,1,3,7,0,5.54,-5.5409999,2.4307368,-2.4307368,0.10482775,0.14314865,120.57451,87.444008,0,17.238026,0,25.899061,0,65.691597,24.509808,0,0,0,38.498993,2.7775381,0.82443881,0.34361321,0.10787484,0.17556117,0.65638679,0.067686334,315.45795,131.47794,41.276531,67.175591,251.15561,25.899061,0.5,1,5.54,-5.5409999,0.098194949,0.13174517,0.64510185,0.34361321,0.10787484,0.35489812,0.65638679,0.24702328,246.83762,131.47794,41.276531,135.79593,251.15561,94.519394,8,0,3,0.098194949,0.13174517,1,2.878,47.021389,44.088627,0,0,60.466732,35.383869,0,192.35971,0,42.122585,10.42184,47.724434,44.570946,36.0215,17.985727,0,229.23888,10.517568,35.383869,93.209999,0.38983503,5.9068904,3.7317321,9.3078461,382.63354,508.40573,41.00275,0,0,11.365152,285.40759,25.899061,52.367901,376.41599,2326,40,138,0.63249063,0.11436354,0.1,0,0,0 579,O(C)c1ccc(cc1C12CC3CC(C1)CC(C2)C3)-c1cc2c(cc(cc2)C(O)=O)cc1,Adapalene,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,70.356201,0,0,2,3,3,0,16,0,59,2,5,31,27,73.109177,1.2391386,0,0,28,0,0,28,0,0,3,0,0,1.1475118,-2.9981287,-0.60633409,0.63736814,2.9428918,-2.8973188,-0.52005869,0.71856105,3.0473158,-2.7393055,-0.43027258,0.79091662,3.2034738,33.483795,4,0.11111111,17,64,1,36,2,4,0.11111111,46,0,21.164562,17.934553,16.670843,18.457455,15.025938,11.4891,10.448997,12.755882,0,0,0.70195556,14,0,-0.7926293,-0.4261798,0.055783309,3.122159,-0.88703978,-0.31630239,0.14648816,3.2518413,-0.52630413,-0.22624917,0.16514221,3.3785937,21.527779,8.3404961,3.8658776,16.846588,6.4701509,2.9798384,3.5161281,3,1,1,1,7.2470002,-10.20025,12.135192,0,1,29,0,6,4,2,3.076,-3.0769999,1.82376,-1.82376,0.15969993,0.19060759,91.186989,59.64315,0,0,10.324173,14.708499,0,124.5251,49.019615,0,0,0,13.566921,10.271297,0.86906511,0.52882838,0.063867353,0.13093489,0.47117165,0.067067534,324.37485,197.38293,23.838217,48.870888,175.86281,25.032671,0.5,1,3.076,-3.0769999,0.20611183,0.21124472,0.80209136,0.36528453,0.063867353,0.19790861,0.6347155,0.13404126,299.3772,136.3409,23.838217,73.868546,236.90485,50.030331,7,0,6,0.20611183,0.21124472,0.3548387,6.6813998,10.999887,7.7454643,0,25.385227,43.465755,35.383869,0,170.30574,113.21043,5.2434282,12.27453,23.862217,10.999887,38.617615,11.614578,11.517078,271.99908,7.7454643,35.383869,46.529999,0.38402861,6.1699252,3.6183691,9.6078424,373.24573,587.68536,2.503756,0,0,0,301.12122,14.708499,29.637598,412.52899,2664,57,182,0.43458009,0.12914675,0.5,0,0,0 580,O(C)c1ccccc1N1CCN(CC1)CCCNC=1N(C)C(=O)N(C)C(=O)C=1,Urapidil,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,62.442997,0,0,2,3,4,0,6,0,57,1,5,28,17,88.790192,1.5577227,0,0,20,0,0,29,0,5,3,0,0,1.3262068,-2.7734239,-0.47490036,0.41134039,2.6744168,-2.8884678,-0.4123475,0.53292632,2.5965502,-2.482789,-0.26315039,0.63200116,2.959466,44.115002,7,0.23333333,6,59,3,30,5,7,0.23333333,50,0,20.095648,16.850098,13.336499,14.372033,13.507239,9.6224747,4.4047008,5.4663267,0,0,0.72009355,16,0,-0.85423976,-0.4242987,-0.032720242,2.7652659,-1.1240128,-0.33807877,0.065491423,2.7628374,-0.51995772,-0.18678649,0.10634266,3.0224957,22.68,10.857822,5.7956104,17.736618,8.4088278,4.4573369,5.3265772,8,1,1,0,1.101,-2.3434,10.702029,0,1,18,1,3,9,0,5.6440001,-5.645,2.4724023,-2.4724023,0.13451606,0.14008582,254.89116,53.772171,8.6190128,0,0,12.949531,17.440542,33.211121,24.509808,0,0,13.566921,13.703812,2.503756,0.86174399,0.20106132,0.068420701,0.138256,0.79893869,0.06983529,375.00327,87.495415,29.774488,60.164562,347.67242,30.390074,0.5,1,5.6440001,-5.645,0.12225372,0.15394154,0.47008234,0.20922734,0.068420701,0.52991766,0.79077268,0.46149695,204.56471,91.049011,29.774488,230.60312,344.11884,200.82863,8,0,3,0.12225372,0.15394154,1,1.1621,32.134953,19.461681,23.862217,110.63747,0,103.50616,0,88.215919,18.868406,31.862392,10.82787,47.724434,20.372829,21.135065,7.5713482,2.7567475,107.08433,120.72621,101.17825,68.360001,0.38983503,5.9068904,3.8330743,9.266345,435.16785,538.10229,29.637598,0,0,5.6825762,335.26343,41.580635,35.320175,387.48398,2502,45,142,0.42960954,0.73821825,0.1,0,0,1 581,O(C)c1ccccc1N1CCN(CC1)C[C@H](O)COc1c2c(ccc1)cccc2,Naftopidil,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,65.516205,0,0,3,4,4,0,16,0,57,1,5,29,24,81.074806,1.422365,0,0,24,0,0,28,0,2,3,0,0,1.1668781,-2.7673934,-0.56264466,0.61856347,2.6845601,-2.9023967,-0.50884914,0.71663254,2.5758302,-2.4830689,-0.41766754,0.76310265,2.9598868,38.401794,7,0.21875,17,60,0,32,4,7,0.21875,43,0,20.053831,16.828981,14.670844,16.484917,14.241515,10.13333,6.9652143,9.2659864,1,0,0.69709539,16,0,-0.84787983,-0.38685107,0.062395446,2.7658696,-0.98720098,-0.335188,0.14519209,2.7977605,-0.52053815,-0.19626224,0.16777699,3.0294721,22.203125,11.039481,5.8257928,17.321213,8.5308189,4.4704862,5.095315,5,1,1,0,3.5190001,-4.92946,11.538988,0,1,23,1,4,9,0,4.7020001,-4.704,2.2205663,-2.2205663,0.094539694,0.17483352,142.52122,109.28482,0,0,10.324173,0,0,38.973251,98.03923,0,0,0,0,12.775052,0.9439227,0.36363456,0.031013599,0.056077275,0.63636541,0.025063675,388.81854,149.78754,12.775052,23.099226,262.13022,10.324173,0.5,1,4.7020001,-4.704,0.085070185,0.17814626,0.67489934,0.35827297,0.031013599,0.32510063,0.64172703,0.29408705,278.00302,147.57899,12.775052,133.91473,264.33878,121.13968,8,0,4,0.085070185,0.17814626,1,3.4103,50.509315,3.1243138,6.4686494,113.12415,0,35.383869,0,199.22096,0,13.243604,11.70968,0,50.509315,3.1243138,16.955505,7.9026761,194.07503,113.12415,35.383869,45.169998,0.38828552,6,3.8298364,9.3781443,411.91776,563.04919,5.0075121,0,0,0,369.60007,0,18.574432,392.49899,2668,45,150,0.21274726,0.94048756,0.8,0,1,0 582,O(CC(=O)N[C@H]([C@@H](O)C[C@@H](NC(=O)[C@@H](N1CCCNC1=O)C(C)C)Cc1ccccc1)Cc1ccccc1)c1c(cccc1C)C,Lopinavir,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,3/3,Zhu Fourches LiuR,Positive,1,105.53606,0,0,4,6,5,0,18,0,94,4,9,46,34,135.69374,1.4435503,0,0,37,0,0,48,0,4,5,0,0,1.4414175,-2.740799,-0.53320593,0.58323425,2.7226503,-2.8908582,-0.49006084,0.67221332,2.6539998,-2.4818423,-0.39308387,0.71356237,2.9739811,61.223934,15,0.30612245,18,97,3,49,7,17,0.34693879,76,0,33.053467,27.369473,23.342052,25.64769,22.117102,16.211388,12.36908,15.283296,4,0,0.69980162,18,0,-0.83836985,-0.39001203,0.07839682,3.0841961,-1.1666027,-0.31379488,0.13885628,3.0626185,-0.53156632,-0.21605732,0.16633688,3.3242803,38.796333,20,12.380726,29.576342,15.149489,9.3364611,9.7405748,9,4,1,1,5.1890001,-6.7484698,18.201944,0,1,24,0,4,15,3,8.1280003,-8.1289997,4.0186057,-4.0186057,0.079480737,0.096969649,136.16525,97.551743,18.097254,25.857038,36.223236,0,17.440542,81.134766,196.80911,0,0,13.566921,27.133842,10.68197,0.84099805,0.49847996,0.077774651,0.15900198,0.50152004,0.081227317,555.61517,329.3266,51.382732,105.04651,331.33508,53.663776,0.5,1,8.1280003,-8.1289997,0.084891729,0.089801945,0.7175827,0.33228904,0.077774651,0.28241733,0.66771096,0.20464267,474.07938,219.53064,51.382732,186.58231,441.13104,135.19957,9,0,4,0.084891729,0.089801945,1,4.3280802,90.417366,18.471838,66.138985,57.805416,17.153095,37.736813,0,229.36139,37.736813,162.4097,17.95359,71.586647,39.50943,58.443047,36.400284,0,304.83502,73.152939,133.30406,120,0.27052692,6.6147099,3.957628,10.805804,660.66168,898.5603,43.204517,0,0,17.047728,497.09409,43.339603,73.819168,628.81396,8131,70,230,0.67975277,0.84132987,0.8,4,4,1 583,O(CC(C)C)CC(N1CCCC1)CN(Cc1ccccc1)c1ccccc1,Bepridil ,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,3/4,Zhu LiuZ_Pfizer Ekins Rodgers,Positive,1,67.912964,0,0,2,3,2,0,12,0,61,0,2,27,24,76.762138,1.2583958,0,0,24,0,0,34,0,2,1,0,0,1.6110545,-2.7106597,-0.57639378,0.61276281,2.7333372,-2.8202524,-0.48545763,0.72357816,2.7143915,-2.4396253,-0.41548541,0.78013241,3.0007217,43.045036,10,0.34482759,12,63,0,29,10,10,0.34482759,51,0,18.89913,16.887733,15.585057,17.037323,13.220346,10.378433,8.0543661,9.9206867,1,1,0.64355952,12,0,-0.85548919,-0.38594514,0.060352147,2.8969772,-0.97640294,-0.26386139,0.14618629,2.9401278,-0.53125829,-0.1861244,0.16914825,3.1514516,21.702734,11.869978,7.3955555,17.699003,9.5997314,5.9440875,6.2928028,3,0,1,1,5.3699999,-4.4038501,11.394744,0,1,17,0,3,11,2,3.852,-3.852,1.7678252,-1.7678252,0.03643566,0.21377803,121.53788,89.617989,0,0,0,0,0,70.505623,135.53459,0,0,0,0,2.503756,0.99403441,0.49688837,0.0059655877,0.0059655877,0.50311166,0,417.19608,208.54396,2.503756,2.503756,211.15587,0,0.5,1,3.852,-3.852,0.13317756,0.21754932,0.78956008,0.30321988,0.0059655877,0.21043992,0.69678015,0.20447433,331.37823,127.26134,2.503756,88.321602,292.43851,85.817848,6,0,3,0.13317756,0.21754932,1,5.0966001,3.1243138,3.1243138,14.981856,97.171249,7.5963712,0,0,176.43184,37.736813,87.848358,11.4391,10.999887,3.1243138,7.53511,7.1675434,2.7567475,232.60823,97.171249,66.652031,15.71,0.40063059,5.8579812,3.3681695,9.2583628,419.69983,569.56506,2.503756,0,0,0,391.64999,0,2.503756,366.54898,1895,34,132,0.060676016,0.76668346,0.3,1,0,1 584,O(CC(COC(=O)N)c1ccccc1)C(=O)N,Felbamate,1,Zhu LD,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,34.103104,1,0,0,2,2,0,6,0,31,2,4,17,9,52.22337,1.6846248,0,0,11,0,0,14,0,2,4,0,0,2.3925843,-2.5378742,-0.64933169,0.69735616,2.5649433,-2.6157649,-0.53807992,0.80591482,2.5520563,-2.3050883,-0.49986199,0.85431087,2.7959194,19.732899,5,0.29411766,6,31,2,17,4,7,0.41176471,23,0,12.673362,9.1660089,6.378315,7.2591486,8.0922241,4.9870524,3.0158553,3.9663265,0,0,0.78359365,8,0,-0.79350585,-0.38992777,0.079304665,2.3941097,-1.3710597,-0.26386139,0.16445385,2.44134,-0.51052493,-0.21605732,0.19305076,2.6444216,15.058824,8.1632652,6.4793386,10.781568,5.7106528,4.4491758,3.6217525,6,4,1,0,0.389,-2.0052299,6.1990976,0,1,6,1,1,5,0,4.494,-4.494,2.1053524,-2.1053524,0.17009667,0.16424641,4.2653861,68.291061,0,34.476051,0,0,38.399021,2.2085397,61.274521,0,0,27.133842,5.0075121,13.302238,0.67037576,0.42824122,0.17865986,0.32962424,0.57175881,0.15096436,170.51556,108.92665,45.443592,83.842613,145.43152,38.399021,0.5,1,4.494,-4.494,0.17356475,0.17801513,0.41727349,0.42824122,0.17865986,0.58272654,0.57175881,0.40406668,106.13692,108.92665,45.443592,148.22125,145.43152,102.77766,4,0,1,0.17356475,0.17801513,1,0.96079999,65.794373,14.633273,21.999775,41.852516,3.185575,0,4.4107962,88.215919,0,47.724434,6.0253801,69.724205,0,0,7.5963712,65.794373,88.215919,56.48579,0,104.64,0.52255934,5.0874629,2.9554999,7.8871717,254.35817,304.03897,27.133842,0,0,35.484978,127.5765,43.406532,62.61882,238.243,564,19,76,0.021745712,0.019065697,0.0,0,0,1 585,O(CC(N)C)c1c(cccc1C)C,Mexiletine,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,0,1,Chen,6/7,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,32.597481,1,1,0,0,2,0,6,0,30,1,3,13,11,39.666103,1.3222034,0,0,11,0,0,17,0,1,1,0,0,2.3703382,-2.5631149,-0.24550092,0.283829,2.5164366,-2.7610083,-0.18360293,0.36829358,2.5018735,-2.308167,-0.07639125,0.4011223,2.7638113,19.840519,3,0.23076923,6,30,0,13,4,3,0.23076923,24,0,9.8449354,8.5021067,7.5165076,8.1378279,6.1090608,4.555748,3.7296154,4.6234622,1,1,0.64868432,7,0,-0.83162719,-0.30879024,-0.0089260954,2.3592436,-1.3633435,-0.21709536,0.084853664,2.4654477,-0.51750708,-0.10750045,0.038037252,2.6240244,11.076923,5.0242214,3.3240998,9.1026993,4.0550556,2.6420894,2.839381,2,2,1,0,2,-1.77477,5.5025616,0,1,6,1,1,3,0,2.0899999,-2.0910001,1.0047593,-1.0047593,0.11797035,0.34102854,45.79982,44.736744,17.238026,0,0,0,0,60.66011,36.764713,0,0,0,0,9.1548758,0.95729089,0.49721283,0.042709086,0.042709086,0.50278717,0,205.19942,106.5797,9.1548758,9.1548758,107.77459,0,0.42857143,0.75,2.0899999,-2.0910001,0.17224881,0.47345766,0.79244572,0.23482929,0.042709086,0.20755431,0.76517069,0.16484521,169.86414,50.336666,9.1548758,44.490154,164.01762,35.335281,4,0,1,0.17224881,0.47345766,1,2.0294399,43.897076,0,3.9819686,20.926258,6.37115,0,0,52.929554,0,105.22147,5.5060401,0,10.999887,0,15.596547,32.897186,52.929554,20.926258,99.978043,35.25,0.6193822,4.7004399,2.6485972,7.0880628,214.35429,276.34857,2.503756,0,0,0,177.28445,0,20.246246,179.263,256,16,60,0.28102303,0.019707287,0.0,0,0,1 586,O(CC(NC(C(O)c1ccc(O)cc1)C)C)c1ccccc1,Isoxsuprine,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,50.52224,0,0,2,3,4,0,12,0,45,3,7,22,18,63.277927,1.4061762,0,0,18,0,0,23,0,1,3,0,0,1.6505151,-2.6806824,-0.64299744,0.6804173,2.6303053,-2.8158538,-0.53807992,0.7599017,2.5993752,-2.4184031,-0.48903143,0.82735652,2.8841152,27.719761,7,0.30434781,12,46,0,23,7,7,0.30434781,34,0,15.949383,12.937985,11.13531,12.53517,10.558551,7.4689631,5.9170079,7.6791053,3,3,0.69377941,14,0,-0.8355583,-0.38173851,0.082336314,2.6150041,-1.1535548,-0.31765652,0.15273716,2.6675515,-0.51830798,-0.21605732,0.18679194,2.8627501,18.340265,9.333333,6.2040815,14.602181,7.3447256,4.8409681,4.8749552,4,3,1,0,3.302,-3.06003,8.8039207,0,1,12,1,2,7,0,3.9679999,-3.9690001,1.9208421,-1.9208421,0.11313438,0.2007661,40.415009,87.957893,8.6190128,0,20.648346,0,0,88.723511,61.274521,0,0,0,0,18.175728,0.88083977,0.5161649,0.055785593,0.11916023,0.4838351,0.063374639,286.98996,168.17375,18.175728,38.824074,157.64026,20.648346,0.5,1,3.9679999,-3.9690001,0.11340726,0.22675736,0.77413118,0.40108281,0.055785593,0.22586882,0.59891719,0.17008322,252.22279,130.67841,18.175728,73.591232,195.13562,55.415501,7,0,2,0.11340726,0.22675736,1,2.9667001,79.78109,0,7.9639373,20.926258,3.185575,0,0,158.78867,6.4686494,77.138885,8.7174301,0,61.77034,18.01075,28.105019,0,158.78867,20.926258,66.652031,61.720001,0.4530769,5.523562,3.5505486,8.5859385,325.81403,434.41183,2.503756,0,0,0,264.13504,0,35.320175,301.38599,1247,29,106,0.27099136,0.14091201,0.0,2,0,0 587,O(CC(O)=O)C,Methoxyacetic Acid,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,11.686758,1,1,0,0,3,0,0,0,12,2,5,6,2,18,1.5,0,0,3,0,0,6,0,0,3,0,0,2.6925194,-2.3033743,-0.29214519,0.20164175,2.3296838,-2.4289529,-0.15631557,0.2151382,2.1858864,-2.0754614,-0.033946302,0.27195722,2.5340774,9.4332418,2,0.40000001,0,11,1,5,4,2,0.40000001,10,0,4.9915638,3.4708169,2.2071068,2.284457,2.7700555,1.4782077,0.35355338,0.40824831,0,0,0.83757615,4,0,-0.7949751,-0.39223754,-0.023557268,1.7236828,-0.9210555,-0.30208087,-0.011959895,1.6188506,-0.49661496,-0.15071376,0.037336972,1.9173536,6,3.2,5.3333335,5.03652,2.57372,4.1069999,2.1604321,3,1,1,0,-0.287,0.27098,2.0392635,0,1,0,1,0,2,0,1.78,-1.78,0.96514559,-0.96514559,0.29584607,0.38647255,24.997658,21.326929,14.951293,0,10.324173,14.708499,0,0,0,0,0,0,13.566921,10.271297,0.55631119,0.2164223,0.2164223,0.44368881,0.78357768,0.22726651,61.275879,23.838217,23.838217,48.870888,86.308556,25.032671,0.5,1,1.78,-1.78,0.37022471,0.36516854,0.19362284,0.2164223,0.2164223,0.80637717,0.78357768,0.58995485,21.326929,23.838217,23.838217,88.819839,86.308556,64.981621,2,0,0,0.37022471,0.36516854,1,-0.28259999,0,7.7454643,34.862103,46.311485,0,35.383869,0,0,0,0,1.95118,34.862103,0,25.385227,0,0,0,28.671722,35.383869,46.529999,0.85240519,3.321928,1.9086127,4.7417293,110.14677,107.54604,2.503756,0,0,0,57.716904,14.708499,29.637598,90.077995,32,3,20,0.12369943,0.0010733429,0.0,0,0,1 588,O(CC(O)=O)c1c2CC3C(Cc2ccc1)C(CCC(O)CCCCC)C(O)C3,Treprostinil,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,67.160965,0,0,4,5,5,0,6,0,62,4,9,28,22,80.534866,1.2989495,0,0,23,0,0,34,0,0,5,0,0,1.5251213,-2.7581015,-0.52984005,0.56605494,2.8698504,-2.7128744,-0.51344597,0.53882086,2.9063845,-2.5120654,-0.38843796,0.65133017,3.1161647,40.043037,10,0.33333334,6,64,1,30,10,10,0.33333334,57,0,20.095648,16.848007,14.68987,15.38854,13.490402,10.80645,9.3695221,10.272753,5,5,0.70518893,17,0,-0.80659068,-0.38599113,0.077812076,3.0601299,-0.94311041,-0.33030912,0.077840574,3.1281393,-0.53918678,-0.22925824,0.15194418,3.2903507,22.68,10.857822,6.016376,20.095673,9.5755415,5.2881713,6.8723912,5,3,1,0,4.5009999,-4.6161499,10.892916,0,1,15,1,3,10,0,3.6800001,-3.681,2.3777609,-2.3777609,0.12031174,0.16477104,102.36926,48.12608,14.951293,0,30.972517,14.708499,0,68.87986,69.361427,0,0,0,13.566921,25.806377,0.78120637,0.4568955,0.10128382,0.2187936,0.54310447,0.11750978,303.68793,177.61458,39.373299,85.054314,211.12766,45.681019,0.47058824,0.8888889,3.6800001,-3.681,0.17907609,0.18473241,0.71751082,0.20721979,0.10128382,0.28248915,0.79278022,0.18120533,278.92679,80.555092,39.373299,109.81547,308.18716,70.442169,9,0,3,0.17907609,0.18473241,0.14285715,3.5831399,61.77034,7.7454643,36.799515,46.311485,19.603539,37.736813,0,52.929554,132.07884,38.569443,10.74574,23.862217,61.77034,38.617615,24.551876,0,222.74521,28.671722,33.326015,86.989998,0.38983503,5.9068904,3.7433639,9.293458,388.74225,553.78064,2.503756,0,0,0,277.58713,14.708499,56.771439,390.51999,2278,42,142,0.20439754,0.58954072,0.6,1,0,0 589,O(CC(O)=O)c1cc(OC\C=C(\C)/C)ccc1C(=O)\C=C\c1ccc(OC\C=C(\C)/C)cc1,Sofalcone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,72.335793,0,0,3,4,6,0,12,0,63,2,8,33,25,85.470177,1.3566695,0,0,27,0,0,30,0,0,6,0,0,1.7406842,-2.4063373,-0.53659141,0.49142715,2.3579111,-2.4082894,-0.47487897,0.58355838,2.4835448,-2.1287577,-0.33147681,0.67108399,2.6386383,40.460209,12,0.35294119,12,64,5,34,4,12,0.35294119,47,0,24.216969,19.460629,16.972174,19.095648,15.740091,10.577738,8.4674845,11.283296,0,0,0.70900589,20,0,-0.78469187,-0.40132451,0.017121051,2.5304761,-0.94319081,-0.33423266,0.11917856,2.6565976,-0.48383504,-0.20228039,0.16965711,2.81569,29.231834,15.884297,11.995002,21.959496,11.818588,8.8625565,7.8645525,6,1,1,1,5.1009998,-6.4245501,12.890744,0,1,15,0,2,12,3,5.3670001,-5.3709998,2.677984,-2.677984,0.10682393,0.12721753,51.184631,129.99825,14.951293,8.458519,10.324173,14.708499,0,150.72867,65.691597,0,0,0,27.133842,15.278809,0.86192203,0.52989769,0.086829625,0.13807796,0.47010231,0.051248331,421.01297,258.83292,42.412651,67.44532,229.62537,25.032671,0.5,1,5.3670001,-5.3709998,0.1227874,0.12102029,0.69355702,0.37185094,0.14605042,0.30644298,0.62814903,0.16039255,338.77368,181.63367,71.339539,149.6846,306.82462,78.34507,10,1,2,0.1227874,0.12102029,1,5.7361002,32.999664,13.433075,23.862217,88.164001,30.233366,6.37115,0,176.43184,17.643185,149.03435,12.92313,47.724434,32.999664,25.385227,28.472584,0,176.43184,93.855034,133.30406,82.059998,0.33706582,6.0874629,4.0722466,9.7682962,488.45828,635.44043,21.07819,0,0,0,391.91238,23.167019,48.212032,450.53098,3982,43,156,0.50495708,0.17742307,1.0,3,3,1 590,O(CC(O)=O)c1nn(c2c1cccc2)Cc1ccccc1,Bendazac,,,1,Fourches,,,,,,,,,,,,,,,,,1,1,Chen,2/2,Fourches Chen,Positive,1,42.101101,1,0,0,1,3,0,15,0,35,2,5,21,14,55.467049,1.5847728,0,0,16,0,0,14,0,2,3,0,0,1.5816214,-2.3301711,-0.60890943,0.61938548,2.3475332,-2.401509,-0.52104783,0.71462011,2.4612851,-2.0352504,-0.44439515,0.80860651,2.6346462,20.158897,5,0.2173913,16,37,1,23,2,5,0.2173913,20,0,14.656489,11.268503,9.1103659,10.664926,10.237184,6.5791121,4.6951408,6.6161566,0,0,0.75366229,11,0,-0.82818925,-0.41392493,0.074008085,2.4507864,-0.94357932,-0.36355516,0.14205529,2.5784342,-0.4778859,-0.22112148,0.19742759,2.749181,15.879017,7.5130072,4.0500002,11.019496,5.10957,2.7117805,2.6811852,5,1,1,0,2.9690001,-3.68699,7.9820204,0,1,16,1,3,5,0,3.914,-3.915,1.8396174,-1.8396174,0.15553746,0.17912614,0,77.55043,14.951293,12.949531,10.324173,14.708499,0,26.718348,85.784325,9.4210396,0,0,13.566921,10.271297,0.82308918,0.52765292,0.086293481,0.17691085,0.47234708,0.090617366,227.37497,145.76193,23.838217,48.870888,130.48393,25.032671,0.45454547,0.83333331,3.914,-3.915,0.16836995,0.18058749,0.64022964,0.55190504,0.12039731,0.35977039,0.44809496,0.23937307,176.86078,152.46149,33.259258,99.385078,123.78438,66.125824,6,0,3,0.16836995,0.18058749,1,2.8144,10.999887,26.185041,23.862217,46.311485,3.185575,0,0,163.50577,0,23.254179,7.86128,23.862217,29.439466,25.385227,8.0001755,4.7171016,177.22824,28.671722,0,64.349998,0.48250595,5.523562,3.2233322,8.49055,276.24585,374.56964,9.4210396,0,0,0,195.75107,30.161787,36.554882,282.29898,957,29,108,0.053986408,0.43024454,0.2,0,0,1 591,O(CC(O)CNC(C)(C)C)c1c2CC(O)C(O)Cc2ccc1,Nadolol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,52.231411,0,0,3,4,5,0,6,0,49,4,9,22,17,69.251953,1.4133052,0,0,17,0,0,27,0,1,4,0,0,1.7927685,-2.71155,-0.4635601,0.56610936,2.6647453,-2.8415015,-0.4627136,0.47932032,2.6212933,-2.445873,-0.3651441,0.66491699,2.9064999,32.09259,5,0.2173913,6,50,0,23,7,6,0.26086956,44,0,16.328062,13.542418,11.292529,11.913849,10.259839,7.7883997,5.9174504,6.7659864,3,3,0.70930517,12,0,-0.84483641,-0.33010644,0.07352981,2.7155361,-1.1534374,-0.3928563,-0.0085166907,2.733012,-0.52492577,-0.18898454,0.14973328,2.9551597,18.340265,7.7134986,5.5514975,16.400309,6.8589878,4.9164505,5.1131597,5,4,1,0,1.126,-1.79511,8.5020657,0,1,11,1,2,7,0,4.04,-4.0409999,2.1578438,-2.1578438,0.097287633,0.18022844,94.575745,72.247688,8.6190128,0,30.972517,0,0,72.915016,24.509808,0,0,0,0,25.943268,0.82741445,0.37408864,0.078667678,0.17258555,0.62591136,0.093917862,272.86728,123.3681,25.943268,56.915787,206.41496,30.972517,0.5,1,4.04,-4.0409999,0.099009901,0.22271715,0.67131966,0.20354308,0.078667678,0.32868034,0.79645693,0.25001267,221.38985,67.125061,25.943268,108.3932,262.65799,82.449936,6,0,2,0.099009901,0.22271715,0.5,0.63474,105.16632,0,19.405949,39.365837,6.37115,37.736813,0,52.929554,0,105.22147,8.5121098,0,87.155563,18.01075,31.020525,0,90.666367,39.365837,99.978043,81.949997,0.4530769,5.523562,3.4130127,8.599021,329.78305,436.20999,2.503756,0,0,0,247.87695,0,48.887096,309.40601,1168,31,112,0.23166969,0.18006265,0.0,0,0,0 592,O(CC(O)CNC(C)(C)C)c1c2CCC(=O)Nc2ccc1,Carteolol ,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,48.769032,0,0,1,2,4,0,6,0,45,3,7,21,15,66.339401,1.474209,0,0,16,0,0,24,0,2,3,0,0,1.7457244,-2.7111499,-0.4830654,0.48867556,2.6438966,-2.8413069,-0.46186623,0.47634685,2.6193528,-2.4450235,-0.34402546,0.64792836,2.9009144,30.430967,5,0.22727273,6,46,1,22,7,6,0.27272728,39,0,15.457819,12.901539,10.637828,11.336499,9.8491554,7.3262959,5.2676201,6.1161566,1,1,0.70930946,12,0,-0.84483176,-0.35400441,0.049528331,2.6290214,-1.1534374,-0.32090941,0.037958927,2.6671596,-0.52417016,-0.19577622,0.15291439,2.877871,17.355371,7.5130072,5.6055365,14.345784,6.147161,4.5506463,4.199326,5,3,1,0,1.265,-2.2491701,8.1727266,0,1,11,1,2,6,0,3.6530001,-3.654,1.9207309,-1.9207309,0.11743091,0.20213008,94.782516,53.907059,8.6190128,8.6190128,23.273705,0,0,89.454155,12.254904,0,0,0,13.566921,10.545078,0.84957987,0.39940357,0.076540597,0.15042013,0.60059643,0.073879525,267.63666,125.82106,24.112,47.385704,189.20131,23.273705,0.5,1,3.6530001,-3.654,0.15576239,0.24630542,0.6899513,0.20025642,0.076540597,0.3100487,0.79974359,0.23350811,217.35008,63.085251,24.112,97.672272,251.93712,73.56028,6,0,2,0.15576239,0.24630542,1,1.69907,54.395866,23.269535,30.330866,39.365837,3.185575,18.868406,0,52.929554,18.868406,107.97822,8.2650204,23.862217,36.385113,18.01075,14.897653,20.767498,90.666367,44.624619,99.978043,70.589996,0.46827638,5.4594316,3.3930619,8.4585724,315.02237,412.2023,16.070677,0,0,5.6825762,235.45093,12.949531,41.00275,292.379,1044,28,106,0.19344996,0.17775881,0.0,0,0,0 593,O(CC(O)CNC(C)(C)C)c1c2c(ccc1)C(=O)CCC2,Levobunolol ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,50.095825,0,0,1,2,4,0,6,0,46,2,6,21,16,63.745689,1.3857758,0,0,17,0,0,25,0,1,3,0,0,1.7684948,-2.7112243,-0.46266904,0.56059188,2.6442988,-2.8413129,-0.42728305,0.47797281,2.6556334,-2.4451206,-0.36276308,0.66157877,2.9013016,30.864176,5,0.22727273,6,47,1,22,7,6,0.27272728,40,0,15.457819,13.108645,11.344935,12.043606,9.8659916,7.5762959,6.0176201,6.9494896,1,1,0.69321966,11,0,-0.84483463,-0.33046219,0.027065996,2.6548057,-1.1534364,-0.32069987,-0.0085364934,2.6970146,-0.52428603,-0.18608844,0.14919004,2.9004259,17.355371,7.5130072,5.2897959,14.732832,6.3222804,4.4216642,4.4354806,4,2,1,0,2.2690001,-2.5537601,8.3273182,0,1,11,1,2,7,0,3.1059999,-3.1070001,1.6867025,-1.6867025,0.12446269,0.23017544,96.613739,53.907059,8.6190128,8.458519,10.324173,0,0,88.1091,24.509808,0,0,0,13.566921,10.408187,0.89094603,0.4342984,0.076228455,0.10905398,0.5657016,0.032825533,280.21725,136.59402,23.975109,34.299282,177.9225,10.324173,0.45454547,0.83333331,3.1059999,-3.1070001,0.13618803,0.2896685,0.73157096,0.20014325,0.076228455,0.26842901,0.79985672,0.19220056,230.09116,62.94836,23.975109,84.425362,251.56816,60.450253,6,1,2,0.13618803,0.2896685,1,2.33337,54.395866,5.6876111,6.4686494,39.365837,30.233366,18.868406,0,52.929554,37.736813,105.22147,8.2967997,23.862217,36.385113,18.01075,18.083227,0,109.53477,45.053448,99.978043,58.560001,0.46827638,5.4594316,3.3472898,8.4626532,314.51651,420.34436,16.070677,0,0,0,246.76842,8.458519,35.320175,291.39099,1030,29,106,0.20397304,0.18283102,0.0,0,0,0 594,O(CC(O)CNC(C)(C)C)c1ccccc1C1CCCC1,Penbutolol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,-1,0,Chen,2/7,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Negative,0,53.720997,0,0,1,2,3,0,6,0,50,2,5,21,18,64.252708,1.2850542,0,0,18,0,0,29,0,1,2,0,0,1.7421476,-2.7111797,-0.48956165,0.57703984,2.725174,-2.8412743,-0.46183875,0.59143955,2.8901923,-2.4450479,-0.3806794,0.68016976,2.9852803,34.279003,6,0.27272728,6,51,0,22,7,7,0.31818181,45,0,15.294683,13.562204,12.206742,12.880469,9.955308,8.10357,6.7490187,7.6161566,1,1,0.65698481,11,0,-0.8448422,-0.32518005,0.042381302,2.7234797,-1.1534367,-0.25890702,0.084673233,2.818176,-0.53139472,-0.19338053,0.15085778,2.966073,17.355371,8.0222225,5.9504132,15.432723,7.0893698,5.2334948,5.209918,3,2,1,0,3.6389999,-4.1005998,8.6838636,0,1,11,1,2,8,0,2.6860001,-2.687,1.6136115,-1.6136115,0.13010043,0.2406016,98.500046,58.172443,8.6190128,0,10.324173,0,0,88.1091,54.167339,0,0,0,0,10.408187,0.93684942,0.46507612,0.031703252,0.0631506,0.53492391,0.031447344,307.56793,152.68463,10.408187,20.732361,175.61568,10.324173,0.45454547,0.83333331,2.6860001,-2.687,0.14892033,0.33494604,0.80993038,0.18774378,0.031703252,0.19006963,0.81225622,0.15836638,265.90039,61.636341,10.408187,62.399921,266.66397,51.991734,6,0,2,0.14892033,0.33494604,1,3.4719999,54.395866,0,6.4686494,39.365837,3.185575,0,4.4107962,70.572739,75.473625,105.22147,8.6908503,0,36.385113,18.01075,19.308449,0,146.04636,39.365837,99.978043,41.490002,0.46827638,5.4594316,3.3556952,8.4694977,328.30029,443.59473,2.503756,0,0,0,278.38541,0,21.753254,291.435,1043,25,104,0.41749778,0.41581458,0.2,2,0,0 595,O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1,Pindolol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/6,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,41.779861,1,0,0,1,3,0,9,0,38,3,6,18,14,55.679714,1.4652556,0,0,14,0,0,20,0,2,2,0,0,1.6920015,-2.6555574,-0.53510761,0.60728562,2.5983658,-2.8162689,-0.50428295,0.6401751,2.5240669,-2.3942378,-0.41964453,0.71392292,2.8450823,25.10014,6,0.31578946,10,39,0,19,7,6,0.31578946,29,0,12.957819,10.811128,8.9556656,9.8364992,8.6647034,6.2691245,4.3372226,5.3626084,1,1,0.69702917,10,0,-0.86311293,-0.36543348,0.085167795,2.4815667,-1.1534545,-0.32841846,0.13754538,2.5397334,-0.5215894,-0.20298532,0.1603924,2.7428613,14.409972,6.9632001,4.2666669,11.595988,5.526351,3.3516457,3.5601945,4,3,1,0,2.0680001,-1.94398,7.2254133,0,1,10,1,2,6,0,2.9949999,-2.997,1.6615289,-1.6615289,0.12634841,0.23366286,80.380768,62.437828,8.6190128,8.6190128,10.324173,0,0,74.260063,12.254904,0,0,0,0,10.545078,0.92196685,0.36292157,0.039429575,0.078033149,0.63707846,0.038603574,246.57159,97.060051,10.545078,20.869251,170.3808,10.324173,0.5,1,2.9949999,-2.997,0.13355593,0.3003003,0.66007131,0.30987513,0.10153312,0.33992866,0.69012487,0.23839554,176.53003,82.873268,27.154102,90.910812,184.56757,63.756706,5,0,2,0.13355593,0.3003003,1,1.9056,54.395866,0,27.236147,39.365837,0,0,0,92.504196,0,71.895454,7.29392,0,36.385113,34.79628,15.694046,4.7171016,87.787094,39.365837,66.652031,57.279999,0.52150291,5.2479277,3.2162623,8.0063391,267.44086,356.26343,2.503756,0,0,5.6825762,217.23305,0,27.435829,248.32599,687,22,88,0.051919285,0.16305025,0.0,0,0,0 596,O(CC(O)CNC(C)C)c1c2c(ccc1)cccc2,Propranolol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,0,1,Chen,2/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Negative,0,44.866653,1,0,0,1,3,0,10,0,40,2,5,19,16,54.638458,1.3659614,0,0,16,0,0,21,0,1,2,0,0,1.7214029,-2.6556277,-0.53371018,0.60639012,2.598294,-2.8162746,-0.48806208,0.65175492,2.5241952,-2.3942652,-0.41052818,0.71554154,2.8450408,25.533346,6,0.30000001,11,41,0,20,7,6,0.30000001,30,0,13.664926,11.465828,10.110366,11.250712,9.1647034,6.685791,5.2925644,6.7708569,1,1,0.67726994,11,0,-0.84581339,-0.3644008,0.076439716,2.5032368,-1.1534548,-0.35613731,0.13959073,2.586658,-0.52159369,-0.19923459,0.16494144,2.7723877,15.39,7.6952662,4.7950053,12.340882,6.089324,3.7551539,3.9551384,3,2,1,0,2.921,-3.53196,7.7901144,0,1,11,1,2,6,0,2.9920001,-2.993,1.5277174,-1.5277174,0.13741516,0.2541292,56.935299,70.968605,8.6190128,0,10.324173,0,0,51.958797,73.529427,0,0,0,0,10.408187,0.92667431,0.48063496,0.036811411,0.073325686,0.51936501,0.036514271,262.01114,135.89641,10.408187,20.732361,146.84709,10.324173,0.45454547,0.83333331,2.9920001,-2.993,0.13368984,0.30070165,0.768179,0.34021124,0.036811411,0.231821,0.65978879,0.19500959,217.19762,96.192513,10.408187,65.545883,186.55098,55.137691,6,0,2,0.13368984,0.30070165,1,2.5775001,54.395866,0,10.450618,39.365837,0,0,0,128.64822,0,71.895454,7.85885,0,36.385113,18.01075,15.694046,5.1459289,123.50229,39.365837,66.652031,41.490002,0.5023343,5.321928,3.2804704,8.1682978,282.7435,382.93295,2.503756,0,0,0,239.86801,0,21.753254,259.349,792,25,92,0.13952503,0.1022923,0.0,0,0,0 597,O(CC(O)CNC(C)C)c1ccc(NC(=O)CCC)cc1C(=O)C,Acebutolol,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,55.758205,0,0,2,3,5,0,6,0,52,3,8,24,16,76.758278,1.4761207,0,0,18,0,0,28,0,2,4,0,0,2.4301541,-2.6557071,-0.51830316,0.5122866,2.5988503,-2.8163993,-0.49844545,0.47623497,2.599313,-2.3944333,-0.34369755,0.62863028,2.8455191,35.761795,10,0.41666666,6,52,2,24,7,11,0.45833334,44,0,18.11252,14.887137,12.215178,12.991199,11.328607,8.3213663,6.0198913,6.9635625,1,1,0.70658863,15,0,-0.84580445,-0.36889893,0.06238623,2.5793147,-1.1534563,-0.34245369,0.042919848,2.623009,-0.52279031,-0.20522237,0.14830863,2.8339682,22.041666,11.583767,8.792388,17.932814,9.3344889,7.0363655,6.9747357,6,3,1,0,1.7970001,-2.8927901,9.4400902,0,1,6,1,1,10,0,4.079,-4.0799999,2.2358656,-2.2358656,0.10073199,0.17364086,114.99002,53.907059,8.6190128,17.077532,23.273705,0,0,101.70906,18.747677,0,0,0,27.133842,10.545078,0.83789325,0.42057022,0.10020909,0.16210675,0.57942981,0.061897658,315.05035,158.13565,37.678921,60.952625,217.86732,23.273705,0.46666667,0.875,4.079,-4.0799999,0.13949497,0.22058824,0.67329067,0.19798681,0.10020909,0.3267093,0.80201322,0.22650021,253.1593,74.443634,37.678921,122.84367,301.55936,85.164757,8,1,1,0.13949497,0.22058824,1,2.3655,54.395866,28.957146,34.312836,39.365837,27.047791,0,0,52.929554,37.736813,141.30423,9.4624701,47.724434,36.385113,18.01075,18.879622,20.767498,90.666367,50.312233,133.30406,87.660004,0.41381684,5.5849624,3.6266034,8.853137,376.00299,476.13556,29.637598,0,0,5.6825762,271.55893,21.408051,54.569672,336.43201,1568,31,110,0.07870955,0.2238602,0.3,0,0,1 598,O(CC(O)CNC(C)C)c1ccc(cc1)CC(=O)N,Atenolol ,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,3/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,43.915447,0,0,1,2,4,0,6,0,41,3,7,19,13,61.494282,1.4998605,0,0,14,0,0,22,0,2,3,0,0,2.0923667,-2.6557279,-0.54978114,0.53369218,2.5983081,-2.8163364,-0.52488357,0.53635091,2.5236678,-2.3943934,-0.37793788,0.66722882,2.8449204,26.924555,8,0.42105263,6,41,1,19,7,8,0.42105263,34,0,14.250712,11.426482,9.0854216,9.8364992,8.9692345,6.3856969,4.499671,5.4206867,1,1,0.70906228,13,0,-0.84582663,-0.37746561,0.078623474,2.4665761,-1.3703803,-0.35748768,0.088685401,2.483628,-0.52159441,-0.21184398,0.15954033,2.7097878,17.052631,9.03125,8,13.794971,7.213623,6.3266873,5.2374587,5,4,1,0,0.73199999,-1.96767,7.4711394,0,1,6,1,1,8,0,4.0549998,-4.0570002,1.9965822,-1.9965822,0.11156432,0.19445109,63.25753,66.873756,8.6190128,17.238026,23.273705,0,0,64.213699,24.509808,0,0,0,13.566921,17.059307,0.8194983,0.39968196,0.10256203,0.1805017,0.60031801,0.077939674,244.71184,119.34974,30.626228,53.899933,179.26202,23.273705,0.46153846,0.85714287,4.0549998,-4.0570002,0.1403206,0.2218388,0.58255899,0.2741164,0.10256203,0.41744098,0.7258836,0.31487897,173.95898,81.854385,30.626228,124.65279,216.75739,94.026566,7,0,1,0.1403206,0.2218388,1,0.45207,87.293053,5.2587838,34.312836,39.365837,3.185575,18.868406,0,70.572739,0,71.895454,7.3980899,23.862217,36.385113,18.01075,18.879622,32.897186,89.441139,44.624619,66.652031,84.580002,0.48546076,5.2479277,3.5080242,8.1378775,298.61176,375.62427,16.070677,0,0,17.742489,206.04248,12.949531,53.062664,266.341,890,21,86,0.029300803,0.036924005,0.0,0,0,0 599,O(CC(O)CNC(C)C)c1ccc(cc1)CCC(OC)=O,Esmolol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,-1,0,Chen,0/5,Zhu LiuR LiuZ_SIDER Rodgers Chen,Negative,0,49.137825,0,0,1,2,4,0,6,0,46,2,6,21,15,65.987442,1.4345096,0,0,16,0,0,25,0,1,4,0,0,2.0773673,-2.6557524,-0.50749278,0.55656087,2.5983565,-2.8163352,-0.49885365,0.56602257,2.5256412,-2.3944128,-0.38360265,0.65677661,2.8449926,32.780174,9,0.42857143,6,46,1,21,7,10,0.47619048,39,0,15.664926,12.964487,10.792529,11.543606,10.007239,7.2093945,4.999671,5.9206867,1,1,0.70249271,15,0,-0.84582675,-0.38180134,0.076458752,2.5061386,-1.1534548,-0.34816432,0.10585039,2.5433092,-0.52160484,-0.20348637,0.13872719,2.7489424,19.047619,10.680473,8.8888893,16.169367,8.9877386,7.4300942,6.9202881,5,2,1,0,1.818,-1.9792,8.3007307,0,1,6,1,1,9,0,3.6860001,-3.687,1.9654649,-1.9654649,0.13341303,0.19752966,105.48727,70.968605,8.6190128,0,10.324173,14.708499,0,72.915016,24.509808,0,0,0,13.566921,12.911943,0.84577906,0.37095663,0.07927537,0.15422097,0.62904334,0.074945599,282.49973,123.90369,26.478865,51.511536,210.10756,25.032671,0.46666667,0.875,3.6860001,-3.687,0.17878459,0.2441009,0.63677055,0.23264791,0.07927537,0.36322942,0.7673521,0.28395405,212.68854,77.707016,26.478865,121.32272,256.30423,94.843849,8,0,1,0.17878459,0.2441009,1,1.52987,54.395866,7.7454643,45.312721,39.365837,3.185575,54.252274,0,70.572739,18.868406,71.895454,8.1419497,34.862103,36.385113,18.01075,18.879622,0,108.30955,47.111301,102.0359,67.790001,0.45371634,5.3923173,3.6828113,8.4245405,334.01126,420.47266,16.070677,0,0,0,257.5094,17.212255,35.320175,295.379,1212,24,94,0.074770495,0.067965798,0.0,0,0,0 600,O(CC(O)CNC(C)C)c1ccc(cc1)CCOC,Metoprolol,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,I ,0,Rodgers,0,1,Chen,4/6,Zhu Fourches LiuR LiuZ_SIDER Rodgers Chen,Positive,1,46.575825,0,0,1,2,4,0,6,0,44,2,6,19,15,60.760342,1.3809168,0,0,15,0,0,25,0,1,3,0,0,2.0583003,-2.6557579,-0.48085845,0.51564044,2.598336,-2.8163364,-0.47578451,0.53541982,2.5240347,-2.3944163,-0.35273215,0.6390534,2.8449683,31.822174,9,0.47368422,6,44,0,19,7,9,0.47368422,38,0,14.087576,12.056239,10.292529,10.966255,9.1133919,6.736268,4.6461177,5.5124388,1,1,0.6771155,14,0,-0.84582686,-0.3622686,0.031086612,2.4899631,-1.1534545,-0.32271358,0.067715079,2.5234833,-0.52160704,-0.19660515,0.12734115,2.7324431,17.052631,9.8336487,8,14.96606,8.5640497,6.9253221,6.7457933,4,2,1,0,1.8789999,-1.83175,7.7433338,0,1,6,1,1,9,0,3.2460001,-3.247,1.7482945,-1.7482945,0.12007789,0.22206648,88.255188,94.450668,8.6190128,0,10.324173,0,0,72.915016,24.509808,0,0,0,0,12.911943,0.92552191,0.35365957,0.041386317,0.07447812,0.64634043,0.033091802,288.74969,110.33677,12.911943,23.236116,201.64905,10.324173,0.5,1,3.2460001,-3.247,0.12322859,0.27717894,0.65383494,0.2055866,0.041386317,0.34616506,0.79441339,0.30477875,203.98723,64.140099,12.911943,107.99859,247.8457,95.086639,7,0,1,0.12322859,0.27717894,1,1.61317,54.395866,0,21.450506,60.292095,3.185575,54.252274,0,70.572739,0,71.895454,7.6662502,10.999887,36.385113,18.01075,18.879622,0,89.441139,60.292095,102.0359,50.720001,0.48546076,5.2479277,3.5550549,8.1345682,311.98581,394.86465,5.0075121,0,0,0,263.7594,0,24.25701,267.36899,906,21,84,0.13368586,0.07779754,0.0,0,0,1 601,O(CC(O)CNC(C)C)c1ccc(cc1)CCOCC1CC1,Betaxolol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,54.522999,0,0,2,3,4,0,6,0,51,2,6,22,18,68.598709,1.3450726,0,0,18,0,0,29,0,1,3,0,0,1.4551371,-2.6557617,-0.51921695,0.58293062,2.7836044,-2.8163366,-0.46828422,0.57665139,2.8744833,-2.3944197,-0.3982299,0.68056029,3.0291786,36.195004,11,0.47826087,6,52,0,23,7,11,0.47826087,46,0,15.786246,13.75491,11.991199,12.664926,10.63103,8.3414392,6.3708625,7.2371836,1,1,0.67678559,16,0,-0.84582698,-0.37323606,0.078476757,2.5481145,-1.1534547,-0.31688994,0.11709244,2.592756,-0.52160937,-0.20761541,0.14914632,2.7892566,18.340265,9.9881096,7.421875,16.400309,8.8816147,6.5728722,6.6209645,4,2,1,0,2.698,-2.4604599,8.9214544,0,1,9,1,2,11,1,3.8410001,-3.842,1.8579402,-1.8579402,0.11299154,0.20896131,84.584465,105.13657,8.6190128,0,10.324173,0,0,90.317642,24.509808,0,0,0,0,12.911943,0.93092787,0.37972063,0.038382296,0.069072135,0.62027937,0.030689839,313.16751,127.7394,12.911943,23.236116,208.66422,10.324173,0.5,1,3.8410001,-3.842,0.10413954,0.23425299,0.70882529,0.24239551,0.038382296,0.29117471,0.75760448,0.25279242,238.45139,81.542725,12.911943,97.952225,254.86089,85.040276,8,0,2,0.10413954,0.23425299,0.36363637,2.3933699,54.395866,0,21.450506,81.218353,7.5963712,18.868406,0,70.572739,37.736813,71.895454,8.8329496,10.999887,36.385113,22.421547,18.879622,0,127.17796,81.218353,66.652031,50.720001,0.4530769,5.523562,3.7939191,8.5513487,336.40363,454.2561,5.0075121,0,0,0,283.98495,0,24.25701,307.43399,1427,24,104,0.1006547,0.087168626,0.0,0,0,0 602,O(CC(O)CNC(C)C)c1ccc(cc1)COCCOC(C)C,Bisoprolol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,0,1,Chen,2/6,Zhu Fourches LiuR LiuZ_SIDER Rodgers Chen,Negative,0,56.658585,0,0,2,3,5,0,6,0,54,2,7,23,18,74.125191,1.3726887,0,0,18,0,0,31,0,1,4,0,0,2.0021701,-2.6557391,-0.45442384,0.47507867,2.5983138,-2.8163326,-0.45327082,0.5050444,2.5402968,-2.3944054,-0.3220841,0.62186652,2.8449152,40.297417,12,0.52173913,6,54,0,23,8,12,0.52173913,48,0,17.07914,14.748944,12.576985,13.250712,10.969234,8.2957726,5.8008184,6.6671391,1,1,0.67969877,17,0,-0.84582698,-0.34754562,-0.014274658,2.5310004,-1.1534549,-0.29397032,0.029606799,2.5775158,-0.52443171,-0.18978612,0.11597345,2.7690315,21.043478,12.375,11.22449,18.913815,11.066024,9.9985285,9.1000319,5,2,1,0,2.2637401,-2.5673399,9.2861938,0,1,6,1,1,12,1,3.806,-3.8069999,2.1595168,-2.1595168,0.09721227,0.17977984,80.319077,137.78896,8.6190128,0,10.324173,0,0,101.70906,24.509808,0,0,0,0,15.4157,0.93202841,0.37401608,0.040708419,0.067971587,0.62598395,0.027263165,352.94589,141.63457,15.4157,25.739872,237.05121,10.324173,0.47058824,0.8888889,3.806,-3.8069999,0.11140305,0.23640662,0.68229014,0.17598721,0.040708419,0.31770983,0.82401282,0.27700141,258.37357,66.643852,15.4157,120.3122,312.04193,104.8965,9,0,1,0.11140305,0.23640662,1,2.6322999,54.395866,0,38.919044,81.218353,3.185575,0,0,70.572739,0,159.47374,9.2031498,21.999775,36.385113,18.01075,25.34827,0,91.498993,81.218353,133.30406,59.950001,0.42622864,5.523562,3.878197,8.6787691,378.68579,478.8136,7.5112681,0,0,0,323.68481,0,26.760765,325.44901,1650,25,102,0.16301395,0.17038709,0.0,0,0,0 603,O(CC(O)CNCCC)c1ccccc1C(=O)CCc1ccccc1,Propafenone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,0,LiuZ_Pfizer,,,,0,Ekins,A ,1,Rodgers,,,,4/6,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,58.46941,0,0,3,4,4,0,12,0,52,2,6,25,20,71.047348,1.3662952,0,0,21,0,0,27,0,1,3,0,0,1.7045739,-2.6363702,-0.63076788,0.63489199,2.5857437,-2.8016388,-0.53807992,0.67750871,2.5449069,-2.378613,-0.45611182,0.79206473,2.8280821,33.050591,11,0.42307693,12,53,1,26,8,11,0.42307693,40,0,17.907566,14.779854,13.016144,14.493353,12.202708,8.8809729,7.2187438,9.13976,1,1,0.68241614,16,0,-0.84580672,-0.3900249,0.079273805,2.5838232,-1.1534145,-0.33893999,0.15456104,2.6409988,-0.52430725,-0.21605732,0.17216511,2.8405576,21.301775,12.398438,8.0443211,16.779224,9.6624584,6.2191262,6.4851422,4,2,1,0,3.5420001,-3.5448401,10.199699,0,1,12,1,2,11,1,4.006,-4.007,2.0162182,-2.0162182,0.10412143,0.19255739,79.552193,79.499374,8.6190128,8.458519,10.324173,0,0,57.313297,104.53201,0,0,0,13.566921,10.408187,0.90786541,0.49915001,0.064401835,0.09213458,0.50085002,0.027732749,337.9744,185.82042,23.975109,34.299282,186.45328,10.324173,0.5,1,4.006,-4.007,0.10559161,0.22460693,0.7377798,0.36660606,0.064401835,0.2622202,0.63339394,0.19781838,274.65601,136.47778,23.975109,97.617683,235.7959,73.642578,8,1,2,0.10559161,0.22460693,1,3.24137,54.395866,5.6876111,6.4686494,57.805416,30.233366,18.868406,0,158.78867,37.736813,38.569443,10.0198,23.862217,36.385113,18.01075,18.083227,0,215.39388,63.493027,33.326015,58.560001,0.41335541,5.7004399,3.6993747,8.970088,372.27368,500.35596,16.070677,0,0,0,303.10199,8.458519,35.320175,341.45099,1786,32,116,0.46667996,0.97607821,0.0,0,0,1 604,O(CC(O)COC(=O)N)c1ccccc1OC,Methocarbamol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,34.471893,0,0,1,2,4,0,6,0,32,2,6,17,10,51.733253,1.6166642,0,0,11,0,0,15,0,1,5,0,0,2.1946871,-2.5099769,-0.59433377,0.62413079,2.5500479,-2.6881731,-0.54790461,0.65510339,2.4474545,-2.2977343,-0.43027383,0.76203293,2.7488489,22.444105,6,0.35294119,6,32,1,17,4,7,0.41176471,25,0,12.673362,9.4585218,6.8009648,7.5520415,8.130229,4.992816,2.6438468,3.4663265,1,1,0.78485578,10,0,-0.79359645,-0.42159903,0.05719934,2.3086095,-1.3703313,-0.38119984,0.11969042,2.3767617,-0.5202803,-0.21207796,0.16699044,2.5500572,15.058824,8.1632652,5.9281664,11.85678,6.3235188,4.5326972,4.4103866,6,3,1,0,0.17773999,-1.6384799,6.1332269,0,1,6,1,1,6,0,3.8039999,-3.806,2.1288791,-2.1288791,0.16824536,0.18187876,24.997658,81.087219,21.821968,17.238026,10.324173,0,19.199511,24.509808,24.509808,0,0,13.566921,2.503756,19.426172,0.74913466,0.32608545,0.13695563,0.25086531,0.67391455,0.11390968,194.16449,84.516464,35.496849,65.020531,174.66855,29.523684,0.5,1,3.8039999,-3.806,0.20504732,0.21019442,0.45188293,0.32608545,0.13695563,0.54811704,0.67391455,0.41116142,117.12128,84.516464,35.496849,142.06374,174.66855,106.56688,5,0,1,0.20504732,0.21019442,1,0.5302,80.282188,7.3166366,17.468536,41.852516,0,35.383869,0,70.572739,0,34.349072,6.0031199,34.862103,47.385002,0,16.955505,32.897186,70.572739,49.169155,35.383869,91.010002,0.52255934,5.0874629,3.2026117,7.8442349,259.18503,307.37241,18.574432,0,0,17.742489,168.38492,21.703266,49.883842,241.243,606,20,76,0.10586619,0.12725064,0.0,0,0,0 605,O(CC)c1cc(ccc1C(O)=O)CC(=O)NC(CC(C)C)c1ccccc1N1CCCCC1,Repaglinide,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,76.932549,0,0,3,4,4,0,12,0,69,3,7,33,25,96.988922,1.4056365,0,0,27,0,0,36,0,2,4,0,0,1.6058148,-2.7517073,-0.57442898,0.56776315,2.6752307,-2.7426877,-0.48905826,0.66170824,2.7592602,-2.4728057,-0.37777427,0.73989505,2.9546812,45.827454,10,0.2857143,12,71,2,35,6,11,0.31428573,57,0,23.794317,19.972179,17.353006,18.802753,15.884249,12.008862,9.4894695,11.277623,1,1,0.69403988,15,0,-0.83838344,-0.39720371,0.062224954,2.9153628,-1.1327614,-0.31500968,0.14844838,3.0034089,-0.53313816,-0.2126767,0.16478996,3.1783254,27.585306,13.921231,8.2734842,21.667448,10.847159,6.4088984,7.1221294,6,2,1,1,5.8530002,-5.94835,13.141317,0,1,18,0,3,12,3,5.0570002,-5.059,2.5875478,-2.5875478,0.11352091,0.13485378,135.45346,80.119484,0,8.6190128,23.273705,14.708499,0,86.033409,95.216286,0,0,0,27.133842,10.408187,0.84297383,0.45490071,0.078055494,0.15702617,0.54509932,0.078970678,405.44165,218.79172,37.54203,75.524231,262.17416,37.982204,0.46666667,0.875,5.0570002,-5.059,0.12537077,0.16564539,0.71447778,0.2655977,0.078055494,0.28552225,0.7344023,0.20746675,343.63943,127.74344,37.54203,137.32646,353.22244,99.784431,8,0,3,0.12537077,0.16564539,0.63636363,5.3153701,32.134953,13.004248,23.862217,83.190643,37.829739,18.868406,0,123.50229,79.455589,107.97822,13.123,47.724434,10.999887,50.931087,18.782122,2.7567475,217.84431,70.809662,99.978043,78.870003,0.3442024,6.129283,3.7242553,9.8121052,480.96588,652.1167,16.070677,0,0,5.6825762,371.27655,27.65803,48.887096,452.595,3368,50,164,0.030585015,0.53477609,0.8,3,4,1 606,O(CC)c1cc(ccc1OCC)\C=C\1/NCCc2cc(OCC)c(OCC)cc/12,Drotaverine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,67.218582,0,0,3,4,4,0,12,0,60,1,5,29,24,82.79425,1.3799042,0,0,24,0,0,31,0,1,4,0,0,1.6033574,-2.5572472,-0.51415652,0.39874378,2.4965835,-2.6363573,-0.47777697,0.50806844,2.5537527,-2.2628658,-0.2735334,0.62702018,2.7971585,42.213417,9,0.29032257,12,62,1,31,3,9,0.29032257,49,0,20.639618,17.839735,15.706742,17.104084,14.193733,10.476816,7.9020653,9.6524916,0,0,0.68997586,15,0,-0.82426721,-0.40472817,-0.068831883,2.7124085,-1.1196753,-0.32473108,0.074104503,2.8419969,-0.51608485,-0.18916675,0.090864897,3.0006006,23.658689,12.142772,6.2571902,19.384979,9.8744602,5.0600739,6.6005592,5,1,1,0,4.9404802,-5.1588802,11.596,0,1,18,1,3,10,1,3.3889999,-3.3929999,2.0764811,-2.0764811,0.061494552,0.16489093,88.138054,119.52058,42.453091,0,0,0,0,151.59216,12.254904,0,0,0,0.13689101,10.015024,0.97606307,0.41026783,0.023936948,0.023936948,0.58973217,0,413.95877,173.99898,10.151916,10.151916,250.11172,0,0.46666667,0.875,3.3889999,-3.3929999,0.11802892,0.25611553,0.78362155,0.2025176,0.023936948,0.21637847,0.79748243,0.19244152,332.34229,85.889877,10.151916,91.768425,338.22083,81.616508,8,1,3,0.11802892,0.25611553,1,4.9251699,62.010303,0,0,102.14462,9.5567245,18.868406,0,90.972672,17.643185,154.27777,11.71377,0,43.99955,18.01075,30.530437,2.7567475,107.08433,119.7878,133.30406,48.950001,0.3796615,5.9541965,3.6281934,9.4263477,424.11069,576.12885,10.015024,0,0,5.6825762,383.9859,0,15.6976,397.51498,2364,46,144,0.4322128,0.37059793,0.4,0,1,0 607,O(CC)c1ccc(NC(=O)C)cc1,Phenacetin,,,1,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Fourches LiuZ_Pfizer Ekins,Positive,1,28.972309,1,1,0,0,2,0,6,0,26,1,3,13,9,38.886436,1.4956322,0,0,10,0,0,13,0,1,2,0,0,2.1692662,-2.3949041,-0.55775917,0.45740521,2.3526998,-2.3997908,-0.50892776,0.51047862,2.4280369,-2.1486683,-0.33148101,0.65700781,2.6187718,17.745691,3,0.23076923,6,26,1,13,3,4,0.30769232,19,0,9.681798,7.8330045,6.5165076,7.2675848,6.2195454,4.2253976,3.0284741,3.9174502,0,0,0.70360875,9,0,-0.81445849,-0.39548597,0.032467872,2.1858342,-0.99736345,-0.30290365,0.087626867,2.3232136,-0.51349115,-0.20599772,0.16414545,2.4747834,11.076923,5.671875,4.1522493,8.0346708,3.9918823,2.847913,2.4671893,3,1,1,0,1.494,-1.97192,5.2013879,0,1,6,1,1,3,0,2.079,-2.0799999,1.1168053,-1.1168053,0.19890186,0.30888343,51.039543,49.002129,0,8.6190128,12.949531,0,0,67.767296,0,0,0,0,13.566921,2.6406472,0.85817504,0.40846768,0.078836307,0.14182498,0.59153229,0.062988669,176.42798,83.974861,16.207567,29.157099,121.61021,12.949531,0.44444445,0.80000001,2.079,-2.0799999,0.27368927,0.27403846,0.74352515,0.31727585,0.078836307,0.25647485,0.68272412,0.17763856,152.85767,65.22718,16.207567,52.727406,140.35789,36.519836,5,0,1,0.27368927,0.27403846,1,2.0437,10.999887,23.269535,23.862217,20.926258,0,0,0,70.572739,0,74.652206,5.1914701,23.862217,10.999887,0,5.2434282,20.767498,70.572739,26.185041,66.652031,38.330002,0.6193822,4.7004399,2.9094779,7.0426092,205.58508,254.71399,16.070677,0,0,5.6825762,159.26743,12.949531,21.753254,179.21899,280,14,58,0.18326616,0.010792878,0.0,0,0,1 608,O(CC)c1nc2c(n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)c(ccc2)C(O)=O,Candesartan,,,1,Fourches,,,,LiuZ_PLOS_SIDER,2,0,,,,,,0,Ekins,,,,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Positive,1,64.581863,0,0,4,6,7,0,26,0,53,4,11,33,21,86.837463,1.6384426,0,0,24,0,0,20,0,6,3,0,0,1.2034327,-2.3983707,-0.59592837,0.62196952,2.3862226,-2.4057648,-0.50954539,0.71315306,2.498327,-2.1522434,-0.40969753,0.80644995,2.6714368,28.698139,7,0.1891892,27,57,1,37,3,7,0.1891892,29,0,22.785881,17.764845,13.765066,15.965891,16.152199,10.429007,7.2033944,9.881341,0,0,0.76812494,14,0,-0.81269211,-0.39751652,0.074120916,2.6621599,-0.96363866,-0.3802025,0.15713461,2.7939394,-0.51367235,-0.2071774,0.23413987,2.9636788,24.68371,11.372781,5.4043913,16.748856,7.6153126,3.5839882,3.8650842,9,2,1,0,5.2779999,-7.4778399,12.335483,0,1,27,0,5,7,2,5.4260001,-5.4260001,2.5504363,-2.5504363,0.11500129,0.12838532,15.004698,107.73205,0,0,47.574291,14.708499,0,63.042606,110.29414,18.842079,7.6138182,5.6825762,13.566921,10.271297,0.7784304,0.55345207,0.071248963,0.22156958,0.44654796,0.15032062,322.52939,229.31343,29.520794,91.803581,185.01953,62.282791,0.5,1,5.4260001,-5.4260001,0.11684482,0.13029857,0.59872335,0.49533689,0.14848535,0.40127668,0.50466311,0.25279132,248.07082,205.23441,61.522377,166.26215,209.09856,104.73978,7,0,5,0.11684482,0.13029857,1,4.2950001,10.999887,76.296585,16.540485,46.311485,30.233366,0,0,210.24794,0,56.151367,12.2218,23.862217,79.55101,41.925713,10.756924,16.172918,212.5146,28.671722,33.326015,118.81,0.35823497,6.2094536,3.6954794,9.7944946,414.33298,573.42621,28.263119,0,0,0,270.10168,45.843361,77.977501,440.46298,3326,54,178,0.039237469,0.71447325,0.8,3,4,1 609,O(CC=C)C=O,Allyl-formate,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,12.644758,1,1,0,0,1,0,0,0,12,0,1,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.3946855,-2.2482858,-0.39532822,0.29288721,2.231998,-2.2881811,-0.27808273,0.36326391,2.2154891,-1.9926095,-0.17025608,0.37680194,2.4826918,9.4332418,2,0.40000001,0,11,2,5,3,3,0.60000002,9,0,4.8284273,3.3854108,2.5689142,3.1213202,2.9142137,1.5765762,0.81649661,1.2071068,0,0,0.73236108,5,0,-0.75688124,-0.38700923,-0.024991138,1.6851368,-0.84404266,-0.27255261,0.044074211,1.7092168,-0.47473076,-0.16376984,0.047135431,1.928406,6,5,5.3333335,4.2896795,3.283824,3.2082205,2.3477588,2,0,1,0,0.824,-0.39122,2.3531163,0,1,1,1,0,2,0,1.5880001,-1.5880001,0.74791294,-0.74791294,0.33347264,0.4191896,0,36.278225,4.2653861,0,24.754864,0,0,0,12.254904,22.301268,0,0,13.566921,2.503756,0.64782894,0.43671951,0.13862957,0.35217103,0.56328052,0.21354146,75.099785,50.62685,16.070677,40.825539,65.29847,24.754864,0.40000001,0.66666669,1.5880001,-1.5880001,0.41561714,0.35894206,0.22076553,0.43671951,0.43671951,0.77923447,0.56328052,0.34251496,25.592316,50.62685,50.62685,90.333008,65.29847,39.706158,3,0,0,0.41561714,0.35894206,1,0.34540001,0,0,57.065178,20.926258,0,0,0,17.643185,0,32.100792,2.2212999,34.862103,0,0,0,0,17.643185,20.926258,54.303867,26.299999,0.85240519,3.321928,2.1492555,4.7043028,115.92532,117.5513,13.566921,0,0,0,67.275421,30.81221,13.566921,86.089996,35,3,18,0.40199906,0.0027505246,0.0,0,0,1 610,O(CC=C)c1ccccc1OC[C@@H](O)CNC(C)C,Oxprenolol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu Fourches,Negative,0,45.242241,0,0,1,2,4,0,6,0,42,2,6,19,15,59.07716,1.406599,0,0,15,0,0,23,0,1,3,0,0,2.2421184,-2.6556182,-0.54313713,0.6162926,2.5987363,-2.8162894,-0.50218832,0.64173287,2.5248821,-2.3944397,-0.42130867,0.7272777,2.8450735,29.635761,9,0.47368422,6,42,1,19,7,9,0.47368422,35,0,14.087576,11.633589,9.8698788,10.966255,9.130229,6.50107,4.6150441,5.8281336,1,0,0.68220633,12,0,-0.84578729,-0.3685945,0.067858808,2.471617,-1.1534545,-0.33139828,0.14327005,2.5143833,-0.52159864,-0.20701426,0.16436285,2.7124641,17.052631,9.8336487,7.3727999,14.310369,8.1665001,6.0730801,6.1508222,4,2,1,0,2.0687399,-2.20069,7.6908898,0,1,7,1,1,9,0,3.4920001,-3.494,1.81938,-1.81938,0.1153863,0.21339005,54.726761,85.992149,25.536053,0,10.324173,0,0,62.005161,36.764713,22.301268,0,0,0,12.911943,0.92518049,0.43142107,0.041576028,0.07481952,0.5685789,0.033243492,287.32611,133.98309,12.911943,23.236116,176.57913,10.324173,0.5,1,3.4920001,-3.494,0.11970218,0.25758442,0.62147003,0.31068727,0.15284576,0.37852997,0.6893127,0.2256842,193.00511,96.487732,47.468117,117.5571,214.07449,70.088989,6,0,1,0.11970218,0.25758442,1,1.9891,65.395752,0,10.450618,60.292095,0,0,0,88.215919,0,109.23968,7.6774502,0,47.385002,18.01075,20.937473,0,88.215919,60.292095,98.752823,50.720001,0.48546076,5.2479277,3.3638358,8.1738729,310.56223,388.96295,5.0075121,0,0,0,263.7594,0,24.25701,265.353,834,22,84,0.081284635,0.074252546,0.0,0,0,0 611,O(CCC)c1cc2[nH]c(nc2cc1)NC(OC)=O,Oxybendazole,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,36.827896,0,0,1,2,4,0,9,0,33,3,7,18,10,55.332321,1.6767371,0,0,12,0,0,15,0,3,3,0,0,1.770404,-2.4996402,-0.55755079,0.51419002,2.4617162,-2.4665112,-0.50552773,0.62236035,2.5407031,-2.2627001,-0.35332102,0.70642722,2.6984558,23.828106,4,0.21052632,10,34,1,19,4,6,0.31578946,23,0,12.957819,10.318223,7.6462646,8.4222851,8.723877,5.7016501,2.9451406,3.6734333,0,0,0.76445204,12,0,-0.81436801,-0.41889679,0.017505383,2.3346014,-0.99336743,-0.32286346,0.13475424,2.4531963,-0.52339023,-0.19671363,0.15410346,2.6237569,14.409972,6.9632001,3.9958377,10.529164,4.9853969,2.8179359,2.9162259,6,2,1,0,2.1800001,-3.26459,6.7356877,0,1,10,1,2,4,0,3.0220001,-3.0239999,1.854548,-1.854548,0.19787997,0.18583186,46.324589,70.931999,0,17.238026,15.681574,0,19.199511,45.466026,18.747677,0,0,19.249496,0.13689101,5.1444035,0.76982862,0.34381074,0.095036313,0.23017135,0.65618926,0.13513505,198.70831,88.744492,24.53079,59.411877,169.3757,34.881084,0.5,1,3.0220001,-3.0239999,0.25810722,0.18849206,0.52285206,0.26289365,0.094505973,0.47714791,0.73710632,0.38264194,134.95868,67.858162,24.3939,123.16151,190.26204,98.767616,6,0,2,0.25810722,0.18849206,1,2.53,10.999887,42.112919,27.785418,20.926258,0,35.383869,0,57.217827,18.868406,64.33075,6.79074,34.862103,27.785418,16.78553,5.2434282,24.198118,71.797958,28.242895,68.709885,76.239998,0.52150291,5.2479277,3.2552075,8.0022039,258.12021,326.07669,16.070677,0,0,5.6825762,172.21695,37.384842,33.118404,249.26999,676,23,88,0.19581637,0.22373411,0.0,0,0,1 612,O(CCC)c1ccc(cc1N)C(OCCN(CC)CC)=O,Proxymetacaine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,50.102619,1,0,0,1,3,0,6,0,47,1,4,21,15,68.099358,1.4489225,0,0,16,0,0,26,0,2,3,0,0,2.2556872,-2.6683722,-0.18277743,0.10195327,2.5711501,-2.7461274,-0.021065954,0.19382447,2.5436935,-2.3931065,0.068985224,0.20175678,2.835799,34.533382,9,0.42857143,6,47,1,21,6,10,0.47619048,40,0,15.664926,13.224,10.974691,11.673362,10.116922,7.5364351,5.109354,5.92098,0,0,0.6874572,14,0,-0.85589266,-0.35393736,-0.058046732,2.4969678,-1.3342606,-0.25710449,0.030961923,2.5443547,-0.52356958,-0.11047347,-0.031163966,2.7475648,19.047619,10.680473,6.7429762,15.744579,8.7387896,5.4740343,6.5518365,5,2,1,0,2.6800001,-2.6191599,8.4618139,0,1,6,1,1,9,0,3.5220001,-3.523,1.825285,-1.825285,0.16101569,0.18799882,94.611977,68.218811,17.238026,0,0,14.708499,0,71.850677,56.243034,0,0,0,13.566921,11.658631,0.88527882,0.44045037,0.072467111,0.11472119,0.55954963,0.042254075,308.16251,153.31926,25.225552,39.934052,194.77731,14.708499,0.5,1,3.5220001,-3.523,0.18001136,0.25546411,0.63615948,0.17808352,0.072467111,0.36384052,0.82191646,0.2913734,221.44493,61.990265,25.225552,126.65164,286.10629,101.42609,7,0,1,0.18001136,0.25546411,1,2.5562,43.897076,10.869778,10.999887,97.171249,27.047791,0,0,52.929554,18.868406,107.97822,8.4710903,34.862103,14.124202,0,8.4290028,2.7567475,104.69514,104.91672,99.978043,64.790001,0.45371634,5.3923173,3.5528688,8.4458103,348.09656,428.23758,16.070677,0,0,17.742489,273.8414,17.212255,33.813168,294.39499,1124,28,94,0.3057327,0.058552094,0.0,0,0,0 613,O(CCCC(C(O)=O)(C)C)c1cc(ccc1C)C,Gemfibrozil,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,0,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,43.475445,0,0,1,2,3,0,6,0,40,2,5,18,14,51.411381,1.2852845,0,0,15,0,0,22,0,0,3,0,0,2.216861,-2.6696084,-0.092544995,0.056486338,2.6818664,-2.629828,-0.037286155,0.12787536,2.7411695,-2.4410307,0.091671653,0.19968177,2.9105384,26.924555,6,0.33333334,6,40,1,18,6,6,0.33333334,33,0,13.759149,11.617082,10.353372,11.052042,8.3262043,6.2621174,5.3415871,6.2632556,0,0,0.67824817,10,0,-0.79097635,-0.27415681,-0.10351367,2.5557902,-0.89042896,-0.20906083,-0.037,2.6486506,-0.52705801,-0.094911948,-0.017290046,2.7905452,16.055555,6.9632001,5.2674899,13.235535,5.6702304,4.2505913,4.1693625,3,1,1,0,3.6960001,-2.7544899,7.2621903,0,1,6,1,1,6,0,2.3199999,-2.3210001,1.3945767,-1.3945767,0.19021976,0.24697281,68.246178,44.736744,0,0,10.324173,14.708499,0,71.569962,62.005161,0,0,0,13.566921,10.271297,0.83457649,0.53282982,0.08069019,0.1654235,0.46717018,0.084733315,246.55804,157.41335,23.838217,48.870888,138.01559,25.032671,0.5,1,2.3199999,-2.3210001,0.28405172,0.28005171,0.78396773,0.2200868,0.08069019,0.21603227,0.77991319,0.13534208,231.60675,65.020012,23.838217,63.822182,230.40892,39.983967,5,0,1,0.28405172,0.28005171,1,3.57324,10.999887,7.7454643,23.862217,46.311485,6.37115,0,0,52.929554,37.736813,138.54749,7.2061801,23.862217,10.999887,25.385227,11.614578,0,90.666367,28.671722,133.30406,46.529999,0.50325835,5.1699252,3.2100329,8.005497,295.42892,369.09497,2.503756,0,0,0,231.61035,14.708499,29.637598,250.338,705,24,86,0.15412349,0.062416118,0.0,0,0,1 614,O(CCCC)c1ccc(cc1)C(=O)CCN1CCCCC1,Dyclonine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,52.387409,0,0,1,2,3,0,6,0,48,0,3,21,17,62.637589,1.3049498,0,0,18,0,0,27,0,1,2,0,0,1.5776426,-2.7816551,-0.54848897,0.5128125,2.6940036,-2.7910297,-0.47327551,0.60885054,2.7425756,-2.5100296,-0.35966182,0.69896227,2.9605243,34.37059,8,0.36363637,6,49,1,22,5,8,0.36363637,42,0,14.916003,13.144179,11.880469,12.631546,10.292025,8.2776337,6.6320271,7.5816817,0,0,0.6609745,15,0,-0.85595232,-0.38549122,-0.012462813,2.6207485,-0.9521386,-0.28872341,0.12527135,2.6799686,-0.52831972,-0.19658813,0.13471706,2.8661599,17.355371,9.9039783,6.328125,14.732832,8.3343096,5.2895885,5.8470469,3,0,1,0,3.925,-3.31833,8.7310791,0,1,12,1,2,10,0,2.342,-2.3429999,1.3798079,-1.3798079,0.11912952,0.24981213,113.67529,49.002129,0,8.458519,0,0,0,101.5082,36.150303,0,0,0,13.566921,2.503756,0.95053124,0.47320926,0.049468767,0.049468767,0.52679074,0,308.79443,153.72919,16.070677,16.070677,171.13593,0,0.46666667,0.875,2.342,-2.3429999,0.18061486,0.34571064,0.75664526,0.20036098,0.049468767,0.24335474,0.79963905,0.19388597,245.80765,65.090294,16.070677,79.057465,259.77481,62.986786,8,1,2,0.18061486,0.34571064,1,3.9242001,10.999887,8.8119249,0,76.244995,27.047791,0,0,70.572739,113.21043,38.569443,8.6083498,23.862217,14.124202,0,8.4290028,0,183.78317,81.932602,33.326015,29.540001,0.46827638,5.4594316,3.61764,8.4291878,324.86511,437.8671,16.070677,0,0,0,281.11746,8.458519,16.070677,289.41901,1156,26,98,0.46733129,0.40259203,0.0,0,0,0 615,O(CCCC)c1ccc(cc1)CC(=O)NO,Bufexamac,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,35.961479,1,0,0,1,3,0,6,0,33,2,5,16,11,49.203701,1.4910213,0,0,12,0,0,17,0,1,3,0,0,2.096333,-2.5728309,-0.55266899,0.53396386,2.5277147,-2.5076187,-0.49678957,0.63303614,2.6379991,-2.3324478,-0.37116748,0.70902163,2.7673824,20.798519,6,0.375,6,33,1,16,5,7,0.4375,26,0,11.803119,9.4015388,7.6378284,8.3889055,7.7575502,5.4061108,4.2355809,5.1565967,0,0,0.71799845,12,0,-0.82426274,-0.39913943,0.083636597,2.3361342,-1.1687511,-0.33926171,0.1255769,2.4397519,-0.52830434,-0.22102614,0.15468921,2.5945344,14.0625,8.1440439,5.7777777,10.89325,6.1917849,4.3313136,4.2155414,4,2,1,0,2.345,-2.5964401,6.3061562,1,1,6,1,1,6,0,2.5050001,-2.507,1.4998955,-1.4998955,0.16555393,0.22981136,38.388474,57.703442,0,8.6190128,23.273705,0,0,35.419662,51.958797,0,0,5.3395767,24.733065,2.503756,0.77474302,0.483807,0.1313885,0.22525698,0.51619303,0.093868479,192.08939,119.95486,32.576397,55.850101,127.98463,23.273705,0.5,1,2.5050001,-2.507,0.2271457,0.22736338,0.64458376,0.33800405,0.1313885,0.35541624,0.66199595,0.22402774,159.81776,83.80455,32.576397,88.121719,164.13493,55.545322,6,0,1,0.2271457,0.22736338,1,1.91337,31.624971,5.2587838,49.46632,20.926258,3.185575,18.868406,0,70.572739,37.736813,38.569443,6.13205,23.862217,10.999887,46.229187,8.4290028,0,127.17796,26.185041,33.326015,58.560001,0.54356444,5,3.2935269,7.6353159,247.93948,310.96445,16.070677,0,0,10.885262,172.79344,12.949531,43.921463,223.27199,538,18,70,0.18412757,0.069794983,0.0,0,0,0 616,O(CCCC)c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC,Cinchocaine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.440998,0,0,2,3,3,0,10,0,54,1,4,25,18,76.689026,1.4201672,0,0,20,0,0,29,0,3,2,0,0,1.8720945,-2.6817255,-0.51558584,0.52529049,2.574573,-2.791074,-0.43005794,0.60312891,2.6366537,-2.3992803,-0.32787544,0.6783399,2.8485868,38.537003,10,0.38461539,11,55,1,26,7,11,0.42307693,43,0,18.070704,15.547422,13.336499,14.372033,12.189402,9.2223949,6.526021,7.7543135,0,0,0.67804229,14,0,-0.85719514,-0.37851602,0.025524581,2.6200683,-1.1614565,-0.30260107,0.12977228,2.6698694,-0.52830899,-0.17878254,0.15769723,2.8877745,21.301775,11.658402,6.5850339,16.891518,9.1493731,5.1278033,6.1818719,5,1,1,0,3.7590001,-4.0777001,10.239572,0,1,11,1,2,10,0,3.842,-3.8429999,1.9399496,-1.9399496,0.13033967,0.18080138,130.4212,53.717087,0,21.568544,0,12.949531,0,47.340866,101.70906,0,0,5.6825762,13.566921,2.6406472,0.91057497,0.43876189,0.056186717,0.089425035,0.56123811,0.033238322,354.75674,170.94006,21.890144,34.839676,218.65636,12.949531,0.5,1,3.842,-3.8429999,0.14159292,0.21077283,0.66419518,0.21346362,0.056186717,0.33580482,0.7865364,0.27961811,258.76807,83.164665,21.890144,130.82837,306.43176,108.93822,7,0,2,0.14159292,0.21077283,1,3.4853001,29.010639,25.168627,0,94.68457,27.047791,0,0,92.933022,37.736813,104.79265,10.22672,23.862217,30.909731,18.01075,8.0001755,4.7171016,125.95274,99.943352,99.978043,54.459999,0.41335541,5.7004399,3.5395558,8.9908381,389.59644,506.56277,19.249496,0,0,5.6825762,313.25793,28.402819,24.932074,343.47098,1654,36,118,0.40488914,0.56764495,0.6,0,0,0 617,O(CCCCC)c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)NC1CC(O)C(O)NC(=O)[C@H]2N(CC(C)C2O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(CC(O)C2)C(=O)[C@@H](NC1=O)C(O)C)C(O)C(O)c1ccc(O)cc1)C(O)C,Anidulafungin,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,172.08989,0,0,3,5,17,0,24,0,155,14,31,82,50,247.04083,1.5938119,0,0,58,0,0,73,0,7,17,0,0,1.0805914,-2.6463897,-0.64129227,0.70002359,2.8002536,-2.8851583,-0.55618817,0.57105708,2.6999185,-2.4138546,-0.49986199,0.8218435,3.0338485,95.686111,14,0.15909091,24,161,7,88,6,15,0.17045455,130,0,59.688412,45.740047,35.054714,38.291069,38.96545,27.278484,18.778175,22.587286,15,10,0.77276546,36,0,-0.83299315,-0.40945074,0.098577634,3.3381836,-1.1682682,-0.40311918,0.068797007,3.229327,-0.53250682,-0.23951069,0.19305076,3.5647969,69.473396,32.653061,18.348091,54.307552,25.443516,14.265869,16.850914,24,14,0,3,1.085,-10.39139,29.642357,0,1,53,0,6,27,5,17.837999,-17.839001,9.1996098,-9.1996098,0.027461533,0.042388499,152.63046,196.51117,33.590549,52.491005,170.61475,12.949531,0,130.76878,177.44702,0,0,0,94.968445,73.096077,0.67889768,0.43493229,0.15347408,0.32110229,0.56506771,0.16762823,743.43903,476.28033,168.06451,351.62878,618.78748,183.56427,0.5,1,17.837999,-17.839001,0.032514855,0.040921576,0.54462546,0.33454689,0.15347408,0.45537454,0.66545314,0.30190048,596.40179,366.35153,168.06451,498.66602,728.71625,330.60147,18,0,7,0.032514855,0.040921576,0.902439,-0.83160001,329.52069,43.060112,211.91682,57.805416,34.644161,0,0,295.03326,100.81068,143.79091,29.349621,167.03551,245.71556,94.464546,92.070183,12.7423,376.63297,94.616898,133.30406,377.42001,0.17483048,7.4594316,4.7278819,12.428274,1095.0677,1475.5498,97.472198,0,0,28.41288,644.05341,103.59624,247.98737,1140.254,39238,144,428,0.33069617,0.95705229,0.2,3,4,0 618,O(CCCCCCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N,Hexamidine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,58.540619,0,0,4,6,4,0,12,0,52,4,8,26,18,77.772873,1.4956322,0,0,20,0,0,26,0,4,2,0,0,1.3699011,-2.6520557,-0.641617,0.70420671,2.6102643,-2.572911,-0.53807992,0.80591482,2.722415,-2.4106827,-0.49986199,0.85431087,2.8508644,30.935383,11,0.4074074,12,53,2,27,7,11,0.4074074,39,0,18.777811,14.83264,11.861443,13.363597,12.558551,8.7056837,6.6427345,8.4326534,0,0,0.70103538,19,0,-0.84476227,-0.39126152,0.083224416,2.5224798,-1.3703756,-0.30340591,0.16445385,2.6297989,-0.53018594,-0.21605732,0.19305076,2.774946,22.29081,12.456747,8.7100592,16.319445,8.9970808,6.2301941,5.6472058,6,6,1,1,3.9760001,-4.9928198,10.365983,0,1,14,0,2,11,2,5.3239999,-5.3260002,2.5020816,-2.5020816,0.075253323,0.15329719,38.540169,98.004257,22.381124,51.714077,0,0,0,115.44186,17.402626,0,0,0,24.393608,18.309752,0.88942325,0.45456639,0.11057676,0.11057676,0.54543364,0,343.4841,175.54785,42.703362,42.703362,210.63963,0,0.47368422,0.89999998,5.3239999,-5.3260002,0.077761084,0.15959445,0.6201297,0.3644411,0.11057676,0.3798703,0.6355589,0.26929355,239.48633,140.74258,42.703362,146.70116,245.44489,103.99779,10,0,2,0.077761084,0.15959445,1,3.2729399,87.794151,4.6558404,0,41.852516,6.37115,0,0,204.48941,75.473625,10.486856,10.43742,0,21.999775,63.343933,16.858006,65.794373,216.61909,46.508358,0,118.2,0.40176207,5.7548876,4.0636106,9.0192614,386.18747,505.61499,5.0075121,0,0,35.484978,255.153,22.381124,75.97747,354.45398,2419,33,122,0.048137855,0.021624809,0.0,0,0,0 619,O(CCCCCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N,Pentamidine,0,Zhu LD,,,0,1,LiuR_2015,,,,,,,,,,,I ,0,Rodgers,,,,1/3,Zhu LiuR Rodgers,Negative,0,55.447033,0,0,3,5,4,0,12,0,49,4,8,25,17,74.371063,1.5177767,0,0,19,0,0,24,0,4,2,0,0,1.3968046,-2.6203601,-0.641617,0.70420671,2.5876272,-2.5692053,-0.53807992,0.80591482,2.6738293,-2.3826513,-0.49986199,0.85431087,2.8238041,28.748968,10,0.38461539,12,50,2,26,6,10,0.38461539,36,0,18.070704,14.125533,11.154336,12.656489,12.058551,8.2056837,6.1427345,7.932653,0,0,0.70747513,18,0,-0.84477311,-0.39009136,0.083224416,2.483592,-1.3704436,-0.31347024,0.16445385,2.5858016,-0.52860278,-0.21605732,0.19305076,2.7423282,21.301775,11.658402,8.0443211,15.38554,8.2969465,5.6616168,5.1061201,6,6,1,1,3.5339999,-4.79105,9.8966808,0,1,14,1,2,10,1,5.3239999,-5.3260002,2.4490266,-2.4490266,0.076883584,0.15661816,30.009396,98.004257,22.381124,51.714077,0,0,0,124.14317,0,0,0,0,24.393608,18.309752,0.88425875,0.45221329,0.11574125,0.11574125,0.54778671,0,326.25201,166.84653,42.703362,42.703362,202.10886,0,0.5,1,5.3239999,-5.3260002,0.077761084,0.15959445,0.60238785,0.38146237,0.11574125,0.39761215,0.61853766,0.2818709,222.25424,140.74258,42.703362,146.70116,228.2128,103.99779,9,0,2,0.077761084,0.15959445,1,2.8828399,87.794151,4.6558404,0,41.852516,6.37115,0,0,204.48941,56.605217,10.486856,9.9757204,0,21.999775,63.343933,16.858006,65.794373,197.75069,46.508358,0,118.2,0.41335541,5.7004399,3.9830697,8.9081993,368.95538,481.18579,5.0075121,0,0,35.484978,239.34451,22.381124,75.97747,340.427,2120,32,118,0.065462008,0.016013071,0.0,0,0,0 620,O(CCCCc1nnnn1C1CCCCC1)c1cc2CCC(=O)Nc2cc1,Cilostazol,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,60.307411,0,0,3,4,5,0,11,0,54,1,6,27,18,82.333763,1.5246992,0,0,20,0,0,27,0,5,2,0,0,1.099682,-2.7680881,-0.55950344,0.45655435,2.7307701,-2.6235137,-0.51360315,0.54304057,2.8843625,-2.5228314,-0.36811876,0.65596485,2.9762321,35.03059,7,0.23333333,11,57,1,30,5,7,0.23333333,45,0,18.47648,15.692926,12.587576,13.363597,13.292827,10.117527,7.6151905,8.5075684,0,0,0.72867578,17,0,-0.81284672,-0.41393608,0.0056607616,2.7283082,-0.99888182,-0.32042181,0.10493679,2.8179073,-0.53064835,-0.22838004,0.1848453,2.9639127,20.280001,10.15625,5.5384617,15.881892,7.87392,4.2617769,4.6315832,7,1,1,0,2.5840001,-3.0836,10.416666,0,1,22,1,4,9,0,2.8299999,-2.8299999,1.7683507,-1.7683507,0.12754889,0.19491757,109.4099,52.14809,0,19.809576,12.949531,0,0,108.79882,26.103939,9.4210396,0,0,13.566921,2.6406472,0.91783226,0.45239416,0.045674618,0.082167745,0.54760587,0.03649313,325.69138,160.53137,16.207567,29.157099,194.31709,12.949531,0.47058824,0.8888889,2.8299999,-2.8299999,0.20106007,0.20141342,0.77890873,0.21913964,0.10930894,0.2210913,0.78086036,0.11178236,276.39456,77.76136,38.788109,78.453911,277.0871,39.665798,9,0,4,0.20106007,0.20141342,1,3.5601399,10.999887,74.790085,23.862217,20.926258,5.513495,37.736813,0,52.929554,154.92921,8.0001755,10.18757,23.862217,62.520435,0,14.738892,20.767498,241.6136,26.185041,0,81.93,0.41024774,5.9068904,3.8453016,9.1583252,354.84845,507.04169,51.810722,0,0,5.6825762,251.63507,24.140093,57.493298,369.46899,2301,38,140,0.20721863,0.73396111,0.2,0,0,1 621,O(CCCN(C)C)c1nn(c2c1cccc2)Cc1ccccc1,Benzydamine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,52.878239,0,0,2,3,2,0,15,0,46,0,2,23,18,64.576416,1.4038351,0,0,19,0,0,23,0,3,1,0,0,1.5002095,-2.6312537,-0.52810299,0.58253276,2.5488114,-2.6939278,-0.42941537,0.68013829,2.522898,-2.3625481,-0.39981762,0.7165615,2.8037508,31.01976,7,0.28,16,48,0,25,6,7,0.28,32,0,16.070704,13.774468,12.02458,13.501789,11.237184,8.0084829,5.3415871,7.2079082,0,0,0.67844945,13,0,-0.86354625,-0.35247672,0.058910225,2.56181,-0.95343018,-0.27645382,0.13844293,2.6688163,-0.52087367,-0.18311535,0.15794361,2.8443129,17.811199,8.909091,4.9886622,13.380568,6.599102,3.6557429,3.8391187,4,0,1,0,3.783,-3.7908101,9.4188614,0,1,16,1,3,7,0,3.5039999,-3.5050001,1.6081486,-1.6081486,0.12231839,0.20302351,55.846184,92.501724,0,12.949531,0,0,0,81.897041,85.784325,9.4210396,0,0,0,2.503756,0.99265552,0.5268532,0.0073444694,0.0073444694,0.47314677,0,338.39984,179.60616,2.503756,2.503756,161.29744,0,0.46153846,0.85714287,3.5039999,-3.5050001,0.11386986,0.23109843,0.66944426,0.38464546,0.034979966,0.33055577,0.61535454,0.2955758,228.21596,131.12703,11.924796,112.68764,209.77658,100.76286,7,0,3,0.11386986,0.23109843,1,3.6815,10.999887,21.563892,0,39.365837,3.185575,65.794373,0,163.50577,18.868406,23.254179,9.4147997,0,32.563782,0,8.0001755,4.7171016,196.09665,39.365837,65.794373,30.290001,0.45137304,5.643856,3.4567494,8.7376728,340.90359,456.05902,9.4210396,0,0,0,299.65799,15.453287,9.4210396,309.41299,1307,31,116,0.3732219,0.82011724,0.1,0,0,0 622,O(CCCNC(=O)CO)c1cc(ccc1)CN1CCCCC1,Roxatidine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,51.862617,0,0,2,3,4,0,6,0,48,2,6,22,16,69.625015,1.4505211,0,0,17,0,0,26,0,2,3,0,0,1.5523502,-2.7719285,-0.54689568,0.52202326,2.6820328,-2.7457998,-0.51087546,0.590334,2.7516649,-2.4999781,-0.36366996,0.70766717,2.9495547,33.937382,8,0.34782609,6,49,1,23,5,9,0.39130434,42,0,15.62311,13.091393,10.880469,11.631546,10.775188,8.0938616,5.5284739,6.4494896,0,0,0.69916236,15,0,-0.85179538,-0.40572673,0.072058141,2.6268811,-1.1626755,-0.34615946,0.050588429,2.710959,-0.52415735,-0.21486755,0.16204305,2.8774509,18.340265,10.714286,7.421875,15.300183,8.8563261,6.0939789,6.1592455,5,2,1,0,1.7970001,-2.2326601,8.7539597,0,1,12,1,2,10,0,3.8959999,-3.8970001,2.0032241,-2.0032241,0.12303793,0.19248766,94.630829,57.532902,14.951293,8.6190128,23.273705,0,0,79.20694,33.211121,0,0,0,13.566921,10.408187,0.85912734,0.40665713,0.071481943,0.14087264,0.5933429,0.069390699,288.1521,136.39317,23.975109,47.248814,199.00774,23.273705,0.46666667,0.875,3.8959999,-3.8970001,0.14604723,0.2078522,0.58694297,0.22421902,0.071481943,0.41305706,0.77578098,0.34157512,196.86119,75.203262,23.975109,138.5397,260.19763,114.56461,8,0,2,0.14604723,0.2078522,1,1.8163,54.395866,8.3830976,23.862217,97.171249,3.185575,0,0,70.572739,75.473625,23.683006,8.5982504,23.862217,39.50943,18.01075,8.4290028,0,164.48593,102.43004,0,61.799999,0.4530769,5.523562,3.6748013,8.5699368,335.40091,438.24725,16.070677,0,0,5.6825762,262.44998,12.949531,35.320175,306.40601,1338,26,102,0.12824275,0.50611758,0.0,0,0,1 623,O(CCCOC)c1cc(ccc1OC)CC(C(C)C)CC(N)C(O)CC(C(C)C)C(=O)NCC(C(=O)N)(C)C,Aliskiren,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,LiuR LiuZ_SIDER,Negative,0,96.252029,0,0,4,6,7,0,6,0,92,4,11,39,28,129.11653,1.4034406,0,0,30,0,0,53,0,3,6,0,0,2.7220669,-2.7861774,-0.42931068,0.35022789,2.7599976,-2.8625858,-0.38209993,0.41985911,2.7822731,-2.5390642,-0.26921642,0.55314684,3.002692,64.94397,19,0.48717949,6,92,2,39,11,20,0.51282054,84,0,29.750347,25.289055,21.145901,21.921921,18.226488,14.028563,10.334458,11.200779,4,4,0.68656671,21,0,-0.83945233,-0.34922618,0.0031674064,3.0913119,-1.3708283,-0.27094388,0.054200001,3.1229508,-0.53819609,-0.18863386,0.094489425,3.3158,37.025642,18.519758,13.235152,32.261253,16.075804,11.457483,13.298092,9,6,0,2,3.31074,-5.6690402,15.548096,0,1,6,0,1,19,4,6.2179999,-6.2199998,3.7466793,-3.7466793,0.060255259,0.10415471,222.04263,79.571625,34.155064,25.857038,36.223236,0,0,99.018959,87.245613,0,0,0,27.133842,28.717939,0.85612512,0.37832692,0.087273054,0.14387487,0.62167305,0.056601815,547.89093,242.11635,55.85178,92.075012,397.84961,36.223236,0.47619048,0.90909094,6.2179999,-6.2199998,0.091508523,0.15916398,0.6307441,0.14817199,0.087273054,0.3692559,0.85182798,0.28198284,403.65475,94.825035,55.85178,236.31119,545.14093,180.45941,11,0,1,0.091508523,0.15916398,0.61538464,3.2934699,131.19012,10.517568,69.174942,60.292095,20.82876,89.636139,0,52.929554,56.605217,210.44295,15.45433,58.724319,47.385002,35.653934,24.123049,65.794373,128.40317,70.809662,270.72382,146.13,0.29181826,6.2854023,4.1219673,10.274205,639.96594,803.66406,34.645111,0,0,23.425066,465.96127,25.899061,89.379585,551.76898,5882,58,184,0.011274081,0.78471613,0.3,4,4,0 624,O(CCCc1ncccc1)c1ccccc1,Phenoxypropazine,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,36.543896,0,0,1,2,2,0,12,0,31,0,2,16,14,41.673759,1.3443148,0,0,14,0,0,15,0,1,1,0,0,1.4787138,-2.5181031,-0.6092515,0.62275344,2.5040114,-2.512346,-0.52802873,0.74373913,2.5382888,-2.2811961,-0.43511048,0.79060954,2.740612,19.634106,5,0.29411766,12,32,0,17,4,5,0.29411766,20,0,11.054195,9.1729345,8.3174725,9.6399822,7.9494896,5.5275173,4.5529122,6.1329932,0,0,0.6691826,11,0,-0.79042625,-0.38259774,0.06533391,2.31233,-0.88765085,-0.26386139,0.15362233,2.4180446,-0.5202471,-0.20880046,0.16837908,2.5740392,12.456747,7.3499999,4.8166351,8.9469347,5.15096,3.3135426,2.8803313,2,0,1,0,2.9089999,-2.3611801,6.6988282,0,1,12,1,2,5,0,2.1819999,-2.1830001,1.0226454,-1.0226454,0.081106886,0.33704981,40.507011,70.329056,0,0,0,0,0,66.422241,49.019615,0,0,0,5.6825762,2.503756,0.96508497,0.5272795,0.034915052,0.034915052,0.47272053,0,226.27792,123.62819,8.1863317,8.1863317,110.83607,0,0.45454547,0.83333331,2.1819999,-2.1830001,0.12832265,0.28401282,0.90131706,0.45305654,0.034915052,0.098682955,0.54694349,0.063767895,211.32663,106.22556,8.1863317,23.137625,128.23869,14.951293,6,0,2,0.12832265,0.28401282,1,3.0931699,10.999887,16.78553,0,20.926258,2.7567475,18.868406,0,158.35983,18.868406,5.2434282,6.4495001,0,27.785418,0,8.0001755,0,196.09665,20.926258,0,22.120001,0.56510133,5.0874629,3.2556953,7.6328359,234.46426,318.71719,8.1863317,0,0,0,215.601,0,8.1863317,213.28,544,17,74,0.24136969,0.11367752,0.0,0,0,1 625,O(CCN(C)C)c1ccc(cc1)\C(=C(\CC)/c1ccccc1)\c1ccccc1,Tamoxifen,1,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,66.999001,0,0,2,3,2,0,18,0,57,0,2,28,26,69.381851,1.2172254,0,0,26,0,0,29,0,1,1,0,0,1.6070825,-2.5950856,-0.59359735,0.64228922,2.4974806,-2.7039783,-0.49128035,0.75208807,2.578306,-2.3192675,-0.44184619,0.80989122,2.7593744,35.599003,8,0.26666668,18,59,1,30,5,8,0.26666668,40,0,19.769375,17.059687,16.204224,18.484917,13.685872,9.9068489,8.2033949,11.214675,0,0,0.64398539,14,0,-0.8587603,-0.38339546,0.066538081,2.6915967,-0.96180791,-0.26386139,0.14830479,2.8437617,-0.5169329,-0.19680193,0.17418523,2.9938288,22.68,12,6.7600002,16.802382,8.7840004,4.9061375,5.2711473,2,0,1,1,6.698,-6.83044,11.874652,0,1,19,1,3,8,1,3.494,-3.497,1.6107378,-1.6107378,0.047348086,0.21321435,68.642342,91.655991,0,0,0,0,0,90.731201,165.80652,0,0,0,0,2.503756,0.99402928,0.61773646,0.0059707095,0.0059707095,0.38226357,0,416.83606,259.04147,2.503756,2.503756,160.29832,0,0.5,1,3.494,-3.497,0.080137379,0.23162711,0.81608051,0.42564404,0.0059707095,0.18391946,0.57435596,0.17794876,342.21506,178.48949,2.503756,77.124756,240.85033,74.620995,7,0,3,0.080137379,0.23162711,1,5.8133898,10.999887,3.1243138,0,42.551411,9.5567245,65.794373,0,250.19016,18.868406,38.569443,11.852,0,14.124202,3.185575,14.800153,3.185575,265.87299,39.365837,99.120392,12.47,0.38983503,5.9068904,3.568749,9.3255863,419.33981,576.9137,2.503756,0,0,0,396.194,0,2.503756,371.52399,2141,41,138,0.72282988,0.37961307,1.0,0,0,1 626,O(CCN(C)C)c1ccccc1Cc1ccccc1,Phenyltoloxamine,0,Zhu LD,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,45.824654,0,0,1,2,2,0,12,0,40,0,2,19,17,51.151588,1.2787898,0,0,17,0,0,21,0,1,1,0,0,1.7487907,-2.5961111,-0.52324945,0.58465022,2.4997466,-2.7042806,-0.42401356,0.68400502,2.4806545,-2.3201289,-0.39261836,0.72364277,2.7625203,26.853348,6,0.30000001,12,41,0,20,5,6,0.30000001,29,0,13.501789,11.672935,10.817472,12.217332,9.2540197,6.6485949,4.9451408,6.7828231,0,0,0.64721429,11,0,-0.85877025,-0.34277907,0.058797304,2.4781113,-0.96183532,-0.26386139,0.13837461,2.5870464,-0.5170514,-0.1835604,0.15783836,2.7559099,15.39,8.3232002,5.4791913,11.783929,6.2707052,4.0760565,3.8891339,2,0,1,0,3.7850001,-3.13608,8.0596733,0,1,12,1,2,6,0,2.809,-2.8110001,1.2404231,-1.2404231,0.064253792,0.27664098,64.547501,70.329056,0,0,0,0,0,63.149361,98.03923,0,0,0,0,2.503756,0.99161416,0.54825652,0.0083858566,0.0083858566,0.45174348,0,296.06516,163.69235,2.503756,2.503756,134.87656,0,0.45454547,0.83333331,2.809,-2.8110001,0.10217159,0.28815368,0.71254188,0.39258933,0.0083858566,0.28745815,0.60741067,0.27907228,212.74284,117.21497,2.503756,85.826065,181.35393,83.322311,6,0,2,0.10217159,0.28815368,1,3.2177701,10.999887,3.1243138,0,39.365837,6.37115,84.662781,0,158.78867,0,5.2434282,7.9738998,0,14.124202,0,11.614578,0,177.65706,39.365837,65.794373,12.47,0.5023343,5.321928,3.2455714,8.1850481,298.56891,394.55399,2.503756,0,0,0,281.11746,0,2.503756,255.36099,784,23,90,0.17171402,0.23095894,0.0,0,0,0 627,O(CCN(CC)CC)c1c(OCCN(CC)CC)cccc1OCCN(CC)CC,Gallamine Triethiodide,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,77.951683,0,0,3,4,6,0,6,0,75,0,6,30,24,100.47914,1.3397218,0,0,24,0,0,45,0,3,3,0,0,2.6273403,-2.6745751,-0.09347304,0.057768956,2.5766633,-2.7541876,-0.054424983,0.123,2.547143,-2.3979862,0.1057,0.13701706,2.8431506,60.882317,18,0.60000002,6,75,0,30,6,18,0.60000002,69,0,22.192024,20.283718,17.717333,18.338652,14.624784,11.811106,7.4866576,8.2258043,0,0,0.64748549,14,0,-0.85646468,-0.3019022,-0.10223151,2.7720792,-0.96340233,-0.28678909,-0.037,2.8247805,-0.52310628,-0.085307516,-0.054299999,3.0127678,28.033333,17.543209,10.933885,25.855427,16.133488,10.034681,13.904607,6,0,1,0,2.95048,-3.19295,12.582871,0,1,6,1,1,18,1,3.9660001,-3.9690001,2.3739629,-2.3739629,0.057289548,0.14354664,193.13087,83.242355,25.375559,0,0,0,0,103.66376,124.74097,0,0,0,0,7.5112681,0.9860298,0.43877897,0.01397017,0.01397017,0.56122106,0,530.1535,235.916,7.5112681,7.5112681,301.74878,0,0.5,1,3.9660001,-3.9690001,0.0706001,0.20408164,0.68177927,0.082348675,0.01397017,0.3182207,0.91765136,0.30425054,366.5687,44.275982,7.5112681,171.09607,493.38879,163.58481,7,0,1,0.0706001,0.20408164,1,3.8484001,32.999664,9.372942,0,228.73499,0,0,0,52.929554,0,215.68637,12.6291,0,42.372604,0,15.730285,0,52.929554,228.73499,199.95609,37.41,0.35335934,5.9068904,3.6918459,9.543189,537.66479,654.28802,7.5112681,0,0,0,498.12271,0,7.5112681,423.642,2827,41,132,0.23317583,0.10251204,0.2,0,0,0 628,O(CCOC)c1cc2c(ncnc2Nc2cc(ccc2)C#C)cc1OCCOC,Erlotinib,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,60.56424,0,0,3,4,6,0,16,0,52,1,7,29,20,81.518555,1.5676645,0,0,22,0,0,23,0,3,4,0,0,1.5939776,-2.463881,-0.5350486,0.54058129,2.441875,-2.5564489,-0.48091644,0.63599151,2.4720778,-2.2235014,-0.33708531,0.7579819,2.6760747,36.107761,10,0.32258064,17,54,0,31,5,11,0.3548387,36,1,20.47648,16.474649,13.447229,15.526733,14.245045,9.1077995,5.2647429,7.3813415,0,0,0.72823054,15,0,-0.81188321,-0.39634827,-0.0028783854,2.5625989,-0.92431486,-0.26724949,0.105287,2.6943269,-0.51561022,-0.18753758,0.16329986,2.855284,23.658689,12.7575,7,17.723438,9.4513397,5.1434999,5.7762151,7,1,1,0,2.33922,-5.3442502,11.187799,0,1,18,1,3,11,1,4.8340001,-4.836,2.5222101,-2.5222101,0.053536456,0.15093701,61.111946,151.81244,66.494316,0,0,0,0,61.274521,28.063398,25.854858,0,11.502043,0,10.015024,0.94829226,0.32852793,0.051707741,0.051707741,0.67147207,0,394.61148,136.70984,21.517067,21.517067,279.4187,0,0.46666667,0.875,4.8340001,-4.836,0.097227968,0.12820514,0.5696916,0.32852793,0.051707741,0.4303084,0.67147207,0.37860066,237.06494,136.70984,21.517067,179.06361,279.4187,157.54654,8,0,3,0.097227968,0.12820514,1,3.405108,21.999775,51.58181,21.999775,100.73561,34.673759,70.767738,0,127.36174,0,15.571524,11.19397,21.999775,55.570835,0,30.703005,27.812519,122.64464,115.19321,70.767738,74.730003,0.3796615,5.9541965,3.6301103,9.4338923,416.12854,540.27258,21.380177,0,0,5.6825762,334.3519,35.981079,27.062754,393.44299,2396,43,142,0.71334851,0.70484102,0.8,0,1,0 629,O(CC[N+](C)(C)C)C([O-])=N,Carbachol,0,Zhu LD,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu Fourches LiuZ_SIDER,Negative,0,23.699102,1,0,0,1,1,1,0,1,24,1,2,10,5,37.226357,1.5510982,0,0,6,0,0,14,0,2,2,0,0,3.2164783,-2.7367072,-0.1530869,0.089433283,2.6632092,-2.8722961,-0.054570738,0.123,2.5249424,-2.5151207,0.086023562,0.1057,2.8702974,20.818897,3,0.33333334,0,23,1,9,5,4,0.44444445,22,0,8.1986704,6.6779237,4.9142137,4.9915638,4.416502,3.1047919,0.5,0.5,0,0,0.70793718,6,0,-0.89643979,-0.32702893,-0.070566714,2.3553176,-1.0104592,-0.27719104,-0.037,2.2674639,-0.6101054,-0.11973582,-0.054299999,2.5339863,10,4,9.1428576,9.0641108,3.5821042,8.1070004,3.2468591,4,1,1,0,-0.041999999,0.10808,3.8346715,0,1,1,1,0,4,0,3.1530001,-3.1530001,1.5345285,-1.5345285,0.060232293,0.2793583,23.482065,157.64616,0,0,0,0,0,0,0,0,0,0,0,28.267481,0.86500448,0.13499552,0.13499552,0.13499552,0.86500448,0,181.12822,28.267481,28.267481,28.267481,181.12822,0,0.5,1,3.1530001,-3.1530001,0.15953061,0.32096416,0.26480973,0.13499552,0.13499552,0.73519027,0.86500448,0.60019475,55.45002,28.267481,28.267481,153.94569,181.12822,125.67821,3,0,0,0.15953061,0.32096416,1,0.074469998,0,0.59099782,53.683231,39.365837,0,98.691559,0,31.671967,0,0,3.72646,53.683231,0,31.671967,0,0,0,39.956833,98.691559,56.139999,0.68007702,4.1699252,2.517863,6.2744012,209.39571,206.50137,13.566921,13.566921,0,0,144.05637,21.703266,31.30941,146.19,139,7,42,0.29397491,0.0021736093,0.0,0,0,0 630,O(CCn1c2c(nc1N1CCCN(CC1)C)cccc2)CC,Emedastine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,52.458618,0,0,1,2,3,0,9,0,48,0,3,22,16,68.379898,1.4245813,0,0,17,0,0,26,0,4,1,0,0,1.6610709,-2.6221404,-0.33537102,0.35312539,2.6569269,-2.7221391,-0.31790635,0.42593697,2.6001332,-2.3450727,-0.091893382,0.61518055,2.9361784,37.59938,5,0.20833333,10,50,0,24,6,5,0.20833333,40,0,15.363597,13.663358,11.466255,12.217332,10.792025,8.258194,4.5344572,5.3569369,0,0,0.68171299,11,0,-0.85807538,-0.34589931,-0.069711961,2.7683434,-0.98906571,-0.30369574,0.011487467,2.8028307,-0.52050495,-0.12788585,0.13215582,3.0367146,16.84375,8.203125,4.1103301,13.69772,6.600915,3.282263,4.1098857,5,0,1,0,2.1860001,-2.94609,8.8733225,0,1,17,1,3,8,0,3.5090001,-3.5090001,1.7253566,-1.7253566,0.1077247,0.21924488,135.96677,71.004257,0,15.681574,0,0,0,88.389816,24.509808,0,0,5.6825762,0,2.503756,0.97618443,0.35226178,0.023815578,0.023815578,0.64773822,0,335.55222,121.08595,8.1863317,8.1863317,222.6526,0,0.45454547,0.83333331,3.5090001,-3.5090001,0.10515817,0.23425478,0.5645808,0.1859131,0.023815578,0.43541917,0.81408691,0.4116036,194.06819,63.905499,8.1863317,149.67036,279.83304,141.48402,6,0,3,0.10515817,0.23425478,1,2.4811001,3.1243138,21.808937,10.999887,115.61083,0,32.897186,0,74.861008,18.868406,53.664684,9.0757999,10.999887,21.808937,3.1243138,0,6.187367,107.88072,115.61083,66.223206,33.529999,0.46637034,5.5849624,3.1706772,8.6429033,343.73856,443.62073,8.1863317,0,0,0,301.36395,15.681574,8.1863317,302.422,1041,35,112,0.14392704,0.58278394,0.0,0,0,0 631,O(C[C@@H](O)CNC(C)(C)C)c1ccc(NC(=O)N(CC)CC)cc1C(=O)C,Celiprolol,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,63.71217,0,0,2,3,5,0,6,0,60,3,8,27,18,88.754982,1.4792497,0,0,20,0,0,33,0,3,4,0,0,2.5030448,-2.7109551,-0.27667749,0.22951446,2.6434445,-2.8412538,-0.12754302,0.32805595,2.6186764,-2.4448581,-0.052674342,0.34718111,2.900327,43.207832,10,0.37037036,6,60,2,27,7,12,0.44444445,52,0,20.61252,17.257,14.137828,14.913849,12.567899,9.3376064,6.2187438,7.1077204,1,0,0.69902968,15,0,-0.84482324,-0.33299536,-0.070394523,2.6656694,-1.1534365,-0.25163788,0.0085360529,2.6949296,-0.52413434,-0.13156395,0.043732941,2.916873,25.037037,11.869978,9.3599997,20.443108,9.6119432,7.5328455,7.2777028,7,3,1,0,1.8099999,-2.8852999,10.624217,0,1,6,1,1,10,0,4.7389998,-4.7399998,2.5385022,-2.5385022,0.12727319,0.15293959,150.85432,53.907059,8.6190128,17.077532,10.324173,0,17.440542,149.25078,0,0,0,13.566921,13.566921,10.545078,0.85298598,0.41992298,0.084642753,0.14701402,0.58007705,0.062371265,379.70871,186.9297,37.678921,65.443634,258.22266,27.764715,0.46666667,0.875,4.7389998,-4.7399998,0.14560033,0.18987341,0.66174865,0.16723181,0.084642753,0.33825135,0.8327682,0.25360858,294.57898,74.443634,37.678921,150.57338,370.70871,112.89445,8,1,1,0.14560033,0.18987341,1,2.8907001,54.395866,31.652632,6.4686494,76.244995,27.047791,0,0,52.929554,0,231.81848,10.76437,47.724434,39.50943,18.01075,14.897653,20.767498,52.929554,86.762558,199.95609,90.900002,0.38094658,5.7548876,3.7279716,9.1963043,445.15234,542.89679,29.637598,0,0,5.6825762,332.65829,25.899061,54.569672,379.50101,2154,37,128,0.17573921,0.33602345,0.0,0,0,1 632,O(C[C@@H](O)CO)c1ccccc1OC,Guaifenesin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,30.143103,0,0,1,2,4,0,6,0,28,2,6,14,10,40.083687,1.4315603,0,0,10,0,0,14,0,0,4,0,0,2.2716398,-2.5098579,-0.63968253,0.631262,2.5357416,-2.6788964,-0.57590902,0.59909415,2.4443495,-2.2946427,-0.44693631,0.80032283,2.7365274,19.136898,5,0.35714287,6,28,0,14,5,5,0.35714287,22,0,10.388906,8.0118885,6.3009648,6.9746914,6.7743869,4.3234453,2.6438468,3.4663265,1,0,0.74812269,8,0,-0.79203761,-0.42414129,0.063591637,2.2608337,-0.94898003,-0.40803921,0.056711469,2.3494766,-0.52287406,-0.21764037,0.17007729,2.5076361,12.071428,6.4775085,3.96,10.072048,5.3230319,3.2164485,3.8295596,4,2,1,0,0.30074,-1.08056,5.2535777,0,1,6,1,1,5,0,2.684,-2.6860001,1.6410552,-1.6410552,0.12795138,0.23910671,24.997658,81.087219,21.821968,0,20.648346,0,0,24.509808,24.509808,0,0,0,0,20.542593,0.81115246,0.31892094,0.094181359,0.18884756,0.68107903,0.094666198,176.92645,69.56221,20.542593,41.190937,148.55519,20.648346,0.5,1,2.684,-2.6860001,0.1490313,0.25316456,0.53696442,0.31892094,0.094181359,0.46303555,0.68107903,0.36885419,117.12128,69.56221,20.542593,100.99611,148.55519,80.453514,4,0,1,0.1490313,0.25316456,1,0.42719999,72.770226,0,6.4686494,41.852516,0,35.383869,0,70.572739,0,10.486856,5.1581602,0,72.770226,0,16.955505,0,70.572739,41.852516,35.383869,58.919998,0.59167278,4.8073549,2.8450811,7.2945628,218.1174,264.95386,5.0075121,0,0,0,168.38492,0,32.141354,198.218,331,17,62,0.19255677,0.063634068,0.0,0,0,0 633,O(C[C@@](CCC)(COC(=O)N)C)C(=O)NC(C)C,Carisoprodol,,,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Fourches LiuR LiuZ_SIDER,Negative,0,42.531033,1,0,0,1,2,0,0,0,42,2,4,18,10,63.418682,1.5099686,0,0,12,0,0,24,0,2,4,0,0,4.1604595,-2.7280655,-0.21671136,0.091793887,2.718756,-2.7396231,0.10829495,0.24757381,2.7643354,-2.4955704,0.068511821,0.12241975,2.9487133,31.984968,7,0.41176471,0,41,2,17,6,10,0.58823532,39,0,14.181798,11.616121,8.905777,9.0604782,8.2875118,6.1436648,3.9224675,3.9224675,1,0,0.7197808,10,0,-0.8229835,-0.37096208,-0.068206109,2.6176825,-1.3703434,-0.12132055,-0.0066,2.6428714,-0.53190851,-0.12318329,-0.054299999,2.8275216,18,8.9917355,9.6000004,15.225525,7.5257559,7.9721465,6.3657546,6,3,1,0,1.898,-2.4854801,6.9094276,0,1,0,1,0,7,0,3.53,-3.53,2.0574675,-2.0574675,0.17540559,0.16806903,71.392136,51.229515,0,25.857038,0,0,38.399021,46.196667,46.196667,0,0,27.133842,5.0075121,6.7880106,0.75698215,0.41270438,0.12234228,0.24301787,0.58729565,0.12067559,240.87202,131.32271,38.929363,77.328384,186.87772,38.399021,0.5,1,3.53,-3.53,0.22096318,0.2266289,0.57186109,0.12234228,0.12234228,0.42813888,0.87765771,0.30579659,181.96645,38.929363,38.929363,136.23398,279.27106,97.304604,5,0,0,0.22096318,0.2266289,1,2.0227001,50.90794,14.633273,25.981745,41.852516,0,0,0,0,37.736813,181.02849,6.8170099,69.724205,0,18.01075,3.9819686,32.897186,37.736813,56.48579,133.30406,90.650002,0.48445687,5.0874629,3.1839283,8.0393486,318.20041,361.68509,27.133842,0,0,23.425066,200.06729,43.406532,50.558907,260.33398,692,20,78,0.22800711,0.043941945,0.0,0,0,0 634,O(C[C@H](OC(=O)CCC(O)=O)CN(C)C)c1ccccc1CCc1cc(OC)ccc1,Sarpogrelate,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,68.822586,0,0,3,4,6,0,12,0,62,2,8,31,22,90.031212,1.4521163,0,0,24,0,0,31,0,1,6,0,0,1.8038722,-2.6345561,-0.53035271,0.53086114,2.6099679,-2.7670953,-0.46922201,0.59938681,2.5391722,-2.3812692,-0.36275193,0.69679141,2.8412478,43.533417,13,0.40625,12,63,2,32,6,14,0.4375,49,0,22.639618,18.374462,15.438793,16.940947,14.867413,10.266935,6.8794274,8.7323132,1,0,0.7185365,17,0,-0.85825539,-0.40919471,0.045524508,2.6985219,-0.96072721,-0.34685543,0.10572656,2.7562144,-0.51886016,-0.20367254,0.16213371,2.9483895,27.246094,15.008924,11.115312,21.828997,11.930717,8.784936,8.4011478,7,1,1,0,3.18874,-3.7292299,12.011708,0,1,12,1,2,13,1,5.2420001,-5.244,2.6833727,-2.6833727,0.098014571,0.12965165,123.83878,91.583733,4.9049287,0,10.324173,29.416998,0,105.0618,61.274521,0,0,0,27.133842,15.278809,0.82476377,0.44526693,0.090467274,0.17523623,0.5547331,0.084768943,386.66376,208.74896,42.412651,82.153824,260.06863,39.741173,0.47058824,0.8888889,5.2420001,-5.244,0.12571537,0.15446225,0.6018123,0.30900922,0.090467274,0.39818773,0.69099075,0.30772045,282.1402,144.86896,42.412651,186.6774,323.94864,144.26476,9,0,2,0.12571537,0.15446225,1,3.19734,21.999775,18.615242,65.19297,64.75106,6.37115,138.91505,0,141.14548,37.736813,10.486856,11.76428,58.724319,25.12409,25.385227,23.326654,0,216.61909,54.856766,101.17825,85.300003,0.35309514,6,3.8546479,9.6155777,468.8176,597.76086,18.574432,0,0,0,365.30991,31.920755,45.708275,429.513,3154,40,146,0.51830143,0.95250839,0.5,2,2,1 635,O(Cc1ccccc1)c1ccc(O)cc1,Alba,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,32.485516,0,0,1,1,2,0,12,0,27,1,3,15,13,35.256695,1.3058035,0,0,13,0,0,12,0,0,2,0,0,1.6136479,-2.3334801,-0.6413486,0.70108616,2.2926526,-2.1975884,-0.53807992,0.80591482,2.4587493,-2.0447071,-0.49986199,0.85431087,2.5814755,15.034484,3,0.1875,12,28,0,16,2,3,0.1875,16,0,10.510225,8.2587214,7.4032593,8.8031187,7.3433366,4.8020101,4.0856042,5.857738,0,0,0.69658166,10,0,-0.78055012,-0.40152466,0.081457719,2.2238581,-0.76170051,-0.28180039,0.16445385,2.4053524,-0.47796854,-0.21605732,0.19305076,2.5134664,11.484375,5.915,3.8109641,8.1245642,4.070169,2.5631008,2.2045565,2,1,1,0,3.342,-2.8412099,6.0336976,0,1,12,1,2,3,0,2.388,-2.3889999,1.1361877,-1.1361877,0.19126531,0.31669989,0,78.787575,0,0,10.324173,0,0,51.228157,61.274521,0,0,0,0,10.271297,0.90279919,0.57943487,0.048475642,0.097200833,0.42056516,0.048725192,191.29025,122.77397,10.271297,20.595469,89.111748,10.324173,0.5,1,2.388,-2.3889999,0.18844222,0.22268732,0.83223617,0.57943487,0.048475642,0.16776384,0.42056516,0.1192882,176.33896,122.77397,10.271297,35.546761,89.111748,25.275465,5,0,2,0.18844222,0.22268732,1,3.2376001,36.385113,0,0,0,3.185575,0,0,158.78867,0,31.413115,5.9085798,0,36.385113,0,13.672431,0,179.71492,0,0,29.459999,0.59002918,5,3.0677631,7.4599185,211.88573,287.4566,2.503756,0,0,0,183.46051,0,16.070677,200.237,420,17,72,0.28375027,0.059714526,0.0,0,0,0 636,O(Cc1ccccc1)c1nc(nc2nc[nH]c12)N,O6-Benzylguanine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.756721,0,0,1,1,4,0,15,0,29,3,7,18,8,48.198509,1.6620176,0,0,12,0,0,11,0,5,1,0,0,1.5127836,-2.3130822,-0.60902572,0.70243412,2.2970297,-2.330301,-0.52425361,0.78960121,2.4308906,-2.03438,-0.46367651,0.8905772,2.5770094,17.901278,3,0.15000001,16,31,0,20,2,3,0.15000001,15,0,12.372033,9.4984474,6.6712084,7.8364987,8.8264999,5.4606194,2.7642369,3.8914115,0,0,0.77392787,9,0,-0.82654178,-0.42566934,0.11446408,2.2850823,-1.335179,-0.32956946,0.21214701,2.4003737,-0.47799003,-0.20706318,0.24407944,2.5727959,13.005,5.9698215,3.1346939,8.515461,3.8009181,1.9546061,1.7981428,6,3,1,0,1.35706,-3.9240999,6.6903481,1,1,16,1,3,3,0,4.059,-4.0599999,1.8548644,-1.8548644,0.10949446,0.18320565,0,66.045921,28.202963,32.759106,15.681574,0,0,2.2085397,61.274521,0,11.365152,5.6825762,6.6511192,2.6406472,0.86815345,0.38631344,0.064402416,0.13184653,0.61368656,0.067444116,201.8562,89.822556,14.974342,30.655916,142.68956,15.681574,0.44444445,0.80000001,4.059,-4.0599999,0.17738359,0.22167487,0.54052889,0.41453844,0.1126935,0.45947111,0.58546156,0.34677762,125.67952,96.385216,26.202604,106.8326,136.12691,80.629997,5,0,3,0.17738359,0.22167487,1,1.7805001,43.897076,50.35659,16.78553,0,3.185575,0,0,108.8609,0,27.639952,6.70751,0,61.356476,16.78553,8.0001755,5.7585392,158.82489,0,0,89.709999,0.53921634,5.321928,3.0485296,8.0267887,232.51212,311.72672,11.365152,0,0,17.742489,110.00904,67.115944,40.472794,241.254,632,24,94,0.136251,0.40415031,0.0,0,0,0 637,O(OC(=O)c1ccccc1)C(=O)c1ccccc1,Benzoyl peroxide,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,34.51593,1,1,0,0,2,0,12,0,28,0,2,18,12,40.083687,1.4315603,0,0,14,0,0,10,0,0,4,0,0,1.6656952,-2.179553,-0.64750725,0.69894296,2.2175646,-2.1706071,-0.53807992,0.80591482,2.2808094,-1.8818003,-0.49986199,0.85431087,2.5047369,14.76407,3,0.15789473,12,29,2,19,1,5,0.2631579,15,0,12.794683,9.406496,7.7735028,9.3804693,8.7708569,5.3045306,4.3213673,6.2996597,0,0,0.76944852,11,0,-0.7470457,-0.38752839,0.08014828,2.1570807,-0.81581825,-0.26386139,0.16445385,2.2354896,-0.43943968,-0.21605732,0.19305076,2.4380603,14.409972,7.5555553,4.5659928,9.663084,4.9349594,2.9244299,2.6492739,4,0,1,0,3.454,-4.0545998,6.6972742,0,1,12,1,2,3,0,2.9400001,-2.9400001,1.3646642,-1.3646642,0.23671652,0.1880708,4.4170794,42.653858,0,0,0,0,29.416998,49.019615,73.529427,14.466941,0,0,27.133842,0,0.76499599,0.68214488,0.11275804,0.23500402,0.31785509,0.12224598,184.08691,164.14983,27.133842,56.550838,76.487938,29.416998,0.45454547,0.83333331,2.9400001,-2.9400001,0.21564625,0.19387755,0.76499599,0.68214488,0.11275804,0.23500402,0.31785509,0.12224598,184.08691,164.14983,27.133842,56.550838,76.487938,29.416998,6,1,2,0.21564625,0.19387755,1,2.6154001,0,15.490929,27.431234,0,54.095581,0,0,176.43184,0,0,6.3715,75.15567,0,0,6.37115,0,176.43184,15.490929,0,52.599998,0.52150291,5.2479277,3.2346704,8.0095797,240.63776,314.80988,27.133842,0,0,0,162.50203,43.883938,27.133842,242.23,689,23,86,0.14095087,0.010987747,0.0,0,0,0 638,O([C@@H](CN1CCN(CC1)C[C@H](C(=O)c1ccccc1)C)c1ccccc1)CC,Eprazinone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,67.381378,0,0,3,4,4,0,12,0,60,0,4,28,23,80.374336,1.3395723,0,0,24,0,0,32,0,2,2,0,0,1.3903599,-2.799083,-0.53719479,0.59072524,2.707587,-2.9090261,-0.44037023,0.68449771,2.6330695,-2.5181708,-0.40072873,0.72646207,2.9784286,41.816624,9,0.30000001,12,62,1,30,6,9,0.30000001,49,0,19.769375,17.088875,15.377951,16.907566,13.669035,10.375539,7.749671,9.7339468,2,0,0.66672987,16,0,-0.85575467,-0.36439019,0.059450004,2.8541982,-0.96396703,-0.26495469,0.13901778,2.8602421,-0.52075142,-0.19264151,0.16130592,3.0987966,22.68,12,7.038734,18.356659,9.6318693,5.616241,6.3146048,4,0,1,0,3.661,-3.9558499,11.522623,0,1,18,1,3,11,1,4.3940001,-4.3940001,1.9556158,-1.9556158,0.085477546,0.18969157,177.35611,60.354946,0,8.458519,0,0,0,20.956217,141.29672,0,0,0,13.566921,2.503756,0.96214151,0.42008591,0.037858505,0.037858505,0.57991409,0,408.42252,178.32361,16.070677,16.070677,246.16959,0,0.5,1,4.3940001,-4.3940001,0.096495219,0.18434228,0.7089721,0.3317562,0.037858505,0.2910279,0.66824377,0.25316942,300.95383,140.82826,16.070677,123.53937,283.66495,107.46869,8,1,3,0.096495219,0.18434228,1,3.9963,0,11.936239,10.999887,131.56372,34.644161,0,0,176.43184,6.4686494,66.652031,11.37365,34.862103,6.2486277,4.4107962,12.839799,0,176.43184,137.25134,66.652031,32.779999,0.38983503,5.9068904,3.7836537,9.287941,424.49319,570.7439,16.070677,0,0,0,375.84149,8.458519,16.070677,380.53198,2404,40,138,0.067848146,0.41966823,0.4,0,0,0 639,O([C@@H](OC(=O)NCC1(CCCCC1)CC(O)=O)C)C(=O)C(C)C,Gabapentin Enacarbil,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,52.075413,0,0,2,3,4,0,0,0,50,3,7,23,12,74.301071,1.4860214,0,0,16,0,0,27,0,1,6,0,0,2.4101965,-2.8388877,-0.43539685,0.32280406,2.8056393,-2.7999897,-0.35064343,0.34202403,2.9053307,-2.5907094,-0.19078976,0.44696268,3.0523827,36.882587,7,0.30434781,0,50,3,23,5,10,0.43478259,47,0,17.457819,14.092903,11.104448,11.336499,10.738488,8.1076784,5.7884927,5.887846,1,0,0.74771059,12,0,-0.81861401,-0.43243614,0.0012919209,2.7842884,-1.1611955,-0.30644274,0.013331243,2.8315759,-0.52920836,-0.2046303,0.095142566,2.9994287,21.043478,10.095734,8.0808077,18.160233,8.6508827,6.887198,6.830524,7,2,1,0,2.7320001,-2.7936299,8.5158825,0,1,6,1,1,9,0,3.95,-3.95,2.3540616,-2.3540616,0.15418401,0.14077462,124.2629,4.2653861,0,19.773922,10.324173,29.416998,19.199511,36.150303,63.599297,0,0,13.566921,32.141354,7.9044313,0.6878764,0.42529145,0.14867425,0.3121236,0.57470858,0.16344935,248.0518,153.3623,53.612705,112.55339,207.24289,58.940681,0.5,1,3.95,-3.95,0.19746836,0.18481013,0.59645718,0.14867425,0.14867425,0.40354282,0.85132575,0.25486857,215.08556,53.612705,53.612705,145.51964,306.99249,91.906929,6,0,1,0.19746836,0.18481013,0.47826087,2.6830001,18.01075,22.807566,78.25071,43.824806,4.4107962,0,0,0,113.21043,123.84026,8.2646503,93.586426,0,47.806774,8.5265026,0,113.21043,41.247143,99.978043,101.93,0.42622864,5.523562,3.4793954,8.7383652,360.60519,440.53543,27.133842,0,0,5.6825762,205.58437,68.33252,59.95026,329.39301,1362,30,108,0.094807163,0.043070387,0.0,0,0,1 640,O([C@@](Cc1ccccc1)(C(CN(C)C)C)c1ccccc1)C(=O)CC,Propoxyphene,,,1,Fourches,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,2/3,Zhu Fourches LiuZ_SIDER,Positive,1,60.760998,0,0,2,3,2,0,12,0,54,0,2,25,21,69.774979,1.2921293,0,0,22,0,0,29,0,1,2,0,0,2.2744987,-2.7232893,-0.52802706,0.58747566,2.7055199,-2.7360218,-0.43048629,0.68348509,2.7522314,-2.471704,-0.39592147,0.72461289,2.949512,36.557003,8,0.30769232,12,55,1,26,7,9,0.34615386,42,0,18.286245,15.735884,14.472174,16.001789,11.9752,8.9364357,7.1134081,9.0730991,2,1,0.65551835,9,0,-0.86306226,-0.36738217,0.059118815,2.8936288,-0.95448852,-0.26386139,0.13860148,2.9716659,-0.52747631,-0.19329205,0.159007,3.1431735,21.301775,10.364081,6,16.779224,8.0770264,4.6386456,5.4210496,3,0,1,0,5.1880002,-4.1065402,10.439218,0,1,12,1,2,8,1,3.598,-3.598,1.6735451,-1.6735451,0.15699162,0.18403246,111.63728,42.653858,0,0,0,14.708499,0,50.894459,160.04439,0,0,0,13.566921,2.503756,0.92227662,0.57324308,0.040581577,0.077723391,0.42675689,0.037141815,365.23001,227.00952,16.070677,30.779177,168.99965,14.708499,0.44444445,0.80000001,3.598,-3.598,0.18315731,0.22512507,0.77159905,0.36119565,0.040581577,0.22840098,0.63880432,0.18781939,305.5603,143.03679,16.070677,90.448875,252.97238,74.378204,5,0,2,0.18315731,0.22512507,0.2,4.5869699,0,10.869778,34.862103,18.439579,10.781946,84.662781,0,176.43184,18.868406,66.652031,10.2484,34.862103,3.1243138,4.4107962,6.37115,0,214.16866,26.185041,132.44641,29.540001,0.41335541,5.7004399,3.0032611,9.064311,396.00919,517.87872,13.566921,0,0,0,343.24289,17.212255,13.566921,339.479,1364,38,122,0.26511389,0.25249609,0.6,0,0,1 641,O([C@H](C(C[C@@H](N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)C,Levacetylmethadol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,63.854584,0,0,2,3,2,0,12,0,57,0,2,26,22,72.852722,1.2781179,0,0,23,0,0,31,0,1,2,0,0,2.4384968,-2.7500539,-0.54411072,0.59919739,2.7254057,-2.7770689,-0.45230907,0.6756376,2.7312183,-2.490751,-0.40513742,0.74206442,2.9788766,38.743416,8,0.2962963,12,58,1,27,9,9,0.33333334,45,0,19.15649,16.606127,15.342417,16.872032,12.412757,9.3611259,7.5645494,9.5308762,2,0,0.65185481,8,0,-0.86241663,-0.35962915,0.05976069,3.0029283,-0.9535383,-0.26386139,0.12752129,3.0673208,-0.5272404,-0.19412023,0.16257541,3.2573178,22.29081,10.518627,5.5177011,17.731131,8.2854319,4.3158669,5.6503878,3,0,1,0,6.0560002,-4.30831,10.88546,0,1,12,1,2,8,1,3.5969999,-3.598,1.7374799,-1.7374799,0.14925705,0.1789223,107.20135,51.824173,0,0,0,14.708499,0,87.044762,141.29672,0,0,0,13.566921,2.503756,0.92639136,0.58451366,0.038433153,0.073608652,0.41548634,0.035175495,387.367,244.41216,16.070677,30.779177,173.73404,14.708499,0.5,1,3.5969999,-3.598,0.18320823,0.22512507,0.79598653,0.34207365,0.038433153,0.20401344,0.65792632,0.16558029,332.83875,143.03679,16.070677,85.307442,275.10941,69.236763,4,0,2,0.18320823,0.22512507,0.11538462,4.6546001,0,10.869778,45.312721,0,6.37115,65.794373,0,176.43184,37.736813,99.978043,10.7275,34.862103,3.1243138,0,16.821768,0,214.16866,7.7454643,165.77242,29.540001,0.40176207,5.7548876,2.8909116,9.1937876,418.14618,542.30786,13.566921,0,0,0,365.30136,17.212255,13.566921,353.50598,1436,43,128,0.10581215,0.13836905,0.3,2,0,0 642,O([C@H](C)c1c2[nH]c(\C=C\3/N=C(\C=C\4/N\C(=C/C5=N[C@H](C2)C(C)=C5C)\C(C)=C/4CCC(O)=O)C(CCC(O)=O)=C/3C)c1C)C(=O)CCC=1/C=2/N\C(=C/C3=N[C@H](Cc4[nH]c(\C=C\5/N=C(\C=2)C(CCC(O)=O)=C/5C)c(C)c4[C@H](O[C@H](C)c2c4[nH]c(\C=C\5/N=C(\C=C\6/N\C(=C/C7=N[C@H](C4)C(C)=C7C)\C(C)=C/6CCC(O)=O)C(CCC(O)=O)=C/5C)c2C)C)C(C)=C3C)\C=1C,Porfimer sodium,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,271.21323,0,0,4,6,18,0,15,0,234,16,34,124,87,348.28421,1.488394,0,0,99,0,0,110,0,12,13,0,0,0.63568556,-2.5608685,-0.5155583,0.44851854,2.5889187,-2.4910059,-0.47556797,0.46681887,2.6947124,-2.3083982,-0.30371848,0.60932535,2.8651941,141.71277,24,0.17391305,15,248,30,138,6,25,0.18115942,203,0,88.779022,73.952194,62.766857,67.879532,58.871048,42.979366,33.938301,41.089245,6,0,0.72626787,45,0,-0.85969818,-0.45408884,-0.078087807,3.4843976,-1.0866134,-0.32811749,0.041993711,3.5752695,-0.51927805,-0.21805198,0.20135511,3.761178,98.508507,41.911404,21.414555,74.71006,31.710915,16.176697,19.105843,25,11,0,4,10.747,-15.34255,47.021507,0,1,84,0,12,39,6,20.02,-20.028999,8.7834415,-8.7834415,0.029945776,0.041508906,523.62445,148.42941,25.857038,25.857038,51.620865,88.250992,0,546.33954,0,0,0,17.047728,98.859924,44.255886,0.80891204,0.44996101,0.10200571,0.19108796,0.55003899,0.089082249,1270.1075,706.50311,160.16354,300.0354,863.63983,139.87186,0.48888889,0.95652175,20.02,-20.028999,0.032917082,0.034749612,0.71823388,0.2313479,0.11876444,0.28176612,0.76865208,0.16300167,1127.7299,363.24927,186.47714,442.41306,1206.8937,255.93591,23,0,15,0.032917082,0.034749612,0.15322581,18.67557,54.032253,63.013271,227.47557,126.92613,35.653934,239.46947,0,105.85911,298.75638,599.86829,48.31712,165.17308,100.71318,231.31497,149.15686,0,388.88519,115.94283,599.86829,379.64999,0.12977056,8.1085243,5.1865029,13.608855,1570.1429,2307.7434,50.166134,0,0,34.095455,1107.7284,130.95206,219.9308,1676.0399,122627,230,694,0.094374768,0.90832031,1.0,4,4,0 643,O([C@]([C@H](CNC)C)(Cc1ccccc1)c1ccccc1)C(=O)CC,Norpropoxyphene,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,57.667412,0,0,2,3,2,0,12,0,51,1,3,24,20,66.673065,1.307315,0,0,21,0,0,27,0,1,2,0,0,2.2462609,-2.7039318,-0.5769785,0.62597895,2.6980486,-2.7462549,-0.47943375,0.68653178,2.7455087,-2.4572275,-0.43664703,0.76297194,2.9404569,33.050591,8,0.31999999,12,52,1,25,7,9,0.36000001,39,0,17.416002,14.78867,13.472174,15.001789,11.619357,8.5793333,7.1134081,9.0730991,2,0,0.66171139,9,0,-0.85308248,-0.38956782,0.066298425,2.8499601,-1.1528718,-0.26386139,0.14759065,2.9296138,-0.52708411,-0.21605732,0.17141427,3.1013155,20.313601,10.222222,5.4970255,15.830972,7.8740115,4.1987882,5.1938853,3,1,1,0,4.9200001,-3.97559,10.002775,0,1,12,1,2,8,0,3.688,-3.688,1.6738809,-1.6738809,0.15696011,0.19034532,98.841125,42.653858,8.6190128,0,0,14.708499,0,27.655767,160.04439,0,0,0,13.566921,2.6406472,0.91615534,0.55299979,0.043955084,0.083844677,0.44700024,0.039889593,337.81418,203.90773,16.207567,30.916067,164.82249,14.708499,0.44444445,0.80000001,3.688,-3.688,0.17868763,0.24403471,0.79397923,0.38828844,0.043955084,0.20602079,0.61171156,0.16206571,292.76413,143.17369,16.207567,75.966095,225.55655,59.758526,5,0,2,0.17868763,0.24403471,0.20833333,4.2447701,18.01075,7.7454643,34.862103,18.439579,10.781946,51.765594,0,176.43184,18.868406,66.652031,9.7856703,34.862103,0,22.421547,6.37115,0,214.16866,26.185041,99.549217,38.330002,0.42571631,5.643856,2.9820681,8.942934,368.73022,491.83374,13.566921,0,0,0,309.34341,17.212255,19.249496,325.452,1226,37,116,0.16358443,0.30562189,0.1,0,0,0 644,O([N+](=O)[O-])C(CO[N+](=O)[O-])CO[N+](=O)[O-],Glyceryl Trinitrate,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/3,Zhu Fourches LiuZ_SIDER,Positive,1,19.131966,1,0,0,1,0,0,0,0,20,0,0,15,6,36.789822,1.8394911,0,0,3,0,0,5,0,3,9,0,0,3.8478408,-2.4810448,-0.11930875,0.043919496,2.5685465,-2.661756,0.0065179765,0.123,2.3922567,-2.3132515,0.1057,0.33669999,2.7367582,11.022035,8,0.5714286,0,19,3,14,4,8,0.5714286,16,0,11.844935,7.0074391,1.9915638,1.9915638,6.9135914,3.2727168,0.81649661,0.81649661,0,0,1.2112261,8,0,-0.70656252,-0.31121883,-0.1160805,2.1100345,-0.91551405,-0.22264151,-0.037,1.9813063,-0.54907036,-0.054299999,0.1767,2.2646253,15,8.1868515,10.285714,12.017122,6.446003,7.9840508,5.1641603,12,0,1,1,0.031479999,-2.2710099,3.5340359,0,1,0,1,0,8,1,3.9330001,-3.9330001,1.200581,-1.200581,0.20320244,0.13568114,21.326929,34.807514,0,0,27.69216,0,0,0,0,101.79314,17.707079,0,0,0,0.8638047,0.5877248,0,0.1361953,0.41227517,0.1361953,175.63467,119.50022,0,27.69216,83.826607,27.69216,0.5,1,3.9330001,-3.9330001,0.26214087,0.13221459,0.1048899,0.5877248,0.5877248,0.89511013,0.41227517,0.3073853,21.326929,119.50022,119.50022,181.99989,83.826607,62.499676,4,1,0,0.26214087,0.13221459,1,-1.0201,0,29.099846,40.124939,194.65755,0,0,0,0,0,0,3.7760201,62.756138,0,152.80502,6.4686494,0,0,41.852516,0,165.14999,0.54200274,4.8073549,2.9254699,7.5114875,203.32683,187.48357,0,0,0,0,80.267624,119.50022,0,227.08499,424,14,62,0.14410301,0.011840933,0.0,0,0,1 645,O(c1cc(ccc1)C(C(O)=O)C)c1ccccc1,Fenoprofen,,,,,,,,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,3/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,38.141102,0,0,1,2,2,0,12,0,32,2,4,18,14,43.338783,1.354337,0,0,15,0,0,14,0,0,3,0,0,1.7954082,-2.4242201,-0.62212217,0.68026048,2.4719605,-2.3806345,-0.52091944,0.78390366,2.5476272,-2.1822038,-0.47993791,0.83010918,2.7177579,18.178898,4,0.21052632,12,33,1,19,3,4,0.21052632,20,0,12.957819,10.037213,8.7735023,10.250712,8.6647034,5.7227306,4.8867512,6.6935067,1,1,0.71786207,10,0,-0.75981766,-0.42763957,0.070354819,2.3659179,-0.87403697,-0.32490727,0.16009121,2.5206907,-0.50069314,-0.2266043,0.18966471,2.6462493,14.409972,6.9632001,4.2666669,10.248212,4.8433371,2.9191182,2.75753,3,1,1,0,3.688,-3.4002299,7.030056,0,1,12,1,2,4,0,2.8770001,-2.8789999,1.404139,-1.404139,0.19000715,0.2356029,17.061544,55.305511,0,0,10.324173,14.708499,0,69.97583,61.274521,0,0,0,13.566921,10.271297,0.80644298,0.61424065,0.094413154,0.19355704,0.38575938,0.099143893,203.61742,155.08858,23.838217,48.870888,97.399727,25.032671,0.5,1,2.8770001,-2.8789999,0.22905804,0.22577284,0.81635928,0.53998893,0.084496833,0.18364072,0.46001104,0.099143893,206.12117,136.3409,21.334461,46.367134,116.14741,25.032671,5,0,2,0.22905804,0.22577284,0.3888889,3.6670001,10.999887,7.7454643,23.862217,25.385227,3.185575,0,4.4107962,158.78867,0,43.81287,6.9008799,23.862217,10.999887,25.385227,18.083227,0,158.78867,7.7454643,33.326015,46.529999,0.52150291,5.2479277,3.1283426,8.0269279,252.4883,337.49377,0,0,0,0,193.01901,17.212255,27.133842,242.27399,650,24,88,0.055395879,0.063654922,0.0,0,0,1 646,O(c1ccc(cc1)CN1CCC2(N(CCCC)C(=O)C(NC2=O)C(O)C2CCCCC2)CC1)c1ccc(cc1)C(O)=O,Aplaviroc,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,94.864098,0,0,4,6,6,0,12,0,85,4,10,42,30,124.73917,1.4675198,0,0,33,0,0,43,0,3,6,0,0,1.0972826,-2.8434007,-0.64111716,0.6888051,2.8344321,-2.9707401,-0.53807992,0.72913188,2.8765693,-2.5901988,-0.49986199,0.85342014,3.0819187,56.4179,10,0.2173913,12,89,3,46,5,10,0.2173913,74,0,29.69166,24.465088,20.543242,22.122746,20.301699,15.435566,11.68234,13.526954,2,2,0.72350591,23,0,-0.85323262,-0.42225954,0.082652286,3.1740232,-1.1645825,-0.3452374,0.14179143,3.1597836,-0.53238684,-0.22035562,0.19305076,3.4042745,33.365784,15.526628,8.0578508,27.03318,12.511879,6.4688802,8.0532351,9,3,1,1,5.1500001,-6.9648399,16.073399,0,1,30,0,5,14,5,6.7480001,-6.7490001,3.5868127,-3.5868127,0.081196815,0.10844713,182.93942,64.47583,3.1459606,8.6190128,46.547409,14.708499,0,119.24453,78.062737,0,0,0,40.700764,18.175728,0.79166102,0.44428533,0.10210624,0.20833898,0.55571467,0.10623273,456.48749,256.18375,58.876492,120.1324,320.43613,61.255905,0.47826087,0.91666669,6.7480001,-6.7490001,0.093953766,0.12001778,0.67557859,0.27596042,0.09776412,0.32442141,0.72403961,0.2266573,389.55203,159.12427,56.372734,187.06784,417.49564,130.69511,12,0,5,0.093953766,0.12001778,0.69047618,4.8463998,54.395866,24.51166,58.175049,80.703964,34.644161,0,0,141.14548,169.81564,62.252449,15.84978,71.586647,42.633743,47.806774,27.308624,0,329.4007,73.581764,33.326015,119.41,0.29547828,6.523562,4.2558475,10.450952,576.61987,798.50348,27.133842,0,0,5.6825762,418.05161,43.111317,73.517181,577.72198,7244,73,222,0.29214123,0.85119933,1.0,4,4,1 647,O1C(/C(=C/C2CC(OC)C(O)CC2)/C)C(C)C(O)CC(=O)C(\C=C(\CC(CC(OC)C2O[C@@](O)(C(=O)C(=O)N3C(CCCC3)C1=O)C(CC2OC)C)C)/C)CC=C,Tacrolimus (Fk-506),,,1,Fourches,,,,LiuZ_PLOS_SIDER,7,1,,,,,,,,,,,0,1,Chen,5/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Positive,1,134.17271,0,0,3,5,11,0,0,0,126,3,14,57,39,174.41454,1.3842424,0,0,44,0,0,69,0,1,12,0,0,1.7103463,-2.7902093,-0.47550935,0.51924145,2.8292644,-2.8811934,-0.42368194,0.42893934,2.8028491,-2.5703771,-0.34521177,0.6147964,3.0377088,90.82328,7,0.11666667,0,129,7,60,4,7,0.11666667,122,0,42.18914,35.393082,29.929993,31.076258,26.983057,20.886057,15.720017,17.019678,14,13,0.71982431,19,0,-0.82371378,-0.37677863,0.048212972,3.4193258,-0.98279423,-0.30315867,-0.008580978,3.420964,-0.53534335,-0.20596427,0.13635814,3.6353018,49.653332,22.904272,12.565097,44.182018,20.33662,11.139701,15.763385,13,3,0,2,4.572,-6.4347701,21.577118,0,1,38,0,3,25,4,9.3660002,-9.3660002,5.407846,-5.407846,0.054771904,0.072303794,284.5636,123.26807,16.509409,0,32.081062,36.11655,0,126.71703,95.216286,22.301268,0,0,54.267685,35.8214,0.80856949,0.40432808,0.10895294,0.19143052,0.59567189,0.082477584,668.57562,334.32367,90.089088,158.2867,492.53867,68.197609,0.42105263,0.72727275,9.3660002,-9.3660002,0.070360877,0.072603032,0.56958491,0.18572879,0.18572879,0.43041509,0.81427121,0.24468631,470.96832,153.57214,153.57214,355.89404,673.29022,202.32188,11,1,4,0.070360877,0.072603032,0.21052632,4.6389999,76.155678,27.503784,199.71082,18.439579,22.05398,112.52275,0,52.929554,207.55246,198.73087,21.259239,150.4483,79.279991,22.05398,55.633663,0,260.48203,42.819046,304.88248,178.36,0.22805569,6.9068904,3.9525137,11.446915,826.86237,1116.9822,64.282707,0,0,0,606.41339,48.18737,104.98347,804.03101,12629,105,292,0.64778852,0.92598969,0.7,4,4,1 648,O1C(=O)C(C)C(=O)C(C)C(OC2OC(CC(N(C)C)C2O)C)[C@@](OC)(CC(C)C(=O)C(C2N(CCCCn3cc(nc3)-c3cccnc3)C(O[C@]2(C)C1CC)=O)C)C,Telithromycin,,,,,,,,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,6/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,132.54155,0,0,3,5,11,0,11,0,123,1,12,58,37,184.31708,1.4985127,0,0,43,0,0,65,0,5,10,0,0,1.3848861,-2.7985461,-0.45565209,0.3396036,2.8477018,-2.9015496,-0.39489967,0.37055182,2.7690725,-2.5685315,-0.26394475,0.52599198,3.0716941,93.050453,11,0.17741935,11,127,4,62,5,11,0.17741935,112,0,42.68914,36.122219,29.764702,31.007343,27.359154,20.765272,13.505831,14.504508,13,11,0.72740471,24,0,-0.85737401,-0.34969071,-0.061209247,3.5018082,-0.97335792,-0.30023327,-0.011824756,3.4779046,-0.53309613,-0.19848204,0.096000351,3.7111921,49.022373,21.119093,11.03872,41.906742,18.002087,9.3910198,13.00705,15,1,0,3,3.8427401,-5.3373899,21.881191,0,1,35,0,4,25,4,8.7580004,-8.757,5.1931467,-5.1931467,0.070142664,0.074177511,315.97845,105.51263,17.628834,19.613428,10.324173,14.708499,19.199511,189.48447,74.990707,0,0,19.249496,48.887096,17.782564,0.84748363,0.41060558,0.10068338,0.15251635,0.58939439,0.051832978,723.20856,350.39432,85.919159,130.15134,502.96555,44.232182,0.5,1,8.7580004,-8.757,0.089061432,0.092497431,0.64992434,0.14902842,0.12030689,0.35007566,0.85097158,0.22976877,554.61932,127.17488,102.66507,298.74051,726.185,196.07545,12,1,5,0.089061432,0.092497431,0.63793105,5.1956,25.385227,68.156105,168.95113,18.439579,17.643185,101.17825,0,109.6573,94.342026,308.90991,21.44558,150.4483,67.104004,17.643185,42.365036,5.9423227,216.49658,44.8769,367.78638,171.85001,0.2277095,6.9541965,4.2529845,11.439185,853.35986,1116.3221,73.144104,0,0,0,615.85736,95.331581,86.711021,812.01801,14388,109,308,0.068212308,0.92117929,0.4,4,4,1 649,O1C(=O)C(C)C(OC2OC(C)C(O)[C@](OC)(C2)C)C(C)C(OC2OC(CC(N(C)C)C2O)C)[C@](O)(CC(CN(C)C(C)C(O)[C@@](O)(C)C1CC)C)C,Azithromycin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,,,,0,Ekins,,,,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers,Positive,1,126.7131,0,0,3,5,13,0,0,0,124,5,18,52,35,173.64494,1.4003625,0,0,38,0,0,72,0,2,12,0,0,2.1699839,-2.8237693,-0.19827665,0.10599933,2.8394163,-2.9134974,-0.11147048,0.123,2.7768312,-2.5950146,0.053445451,0.16403291,3.0563562,95.124901,7,0.12962963,0,126,1,54,5,7,0.12962963,125,0,39.670479,34.184021,28.195787,28.273138,23.908682,19.142532,12.604514,12.649172,18,15,0.71737373,14,0,-0.85633355,-0.32564446,-0.10762479,3.5735762,-0.96484202,-0.33204842,-0.037,3.5450194,-0.53772414,-0.12661241,-0.041192144,3.7743726,46.382717,18.507767,10.699624,45.574188,18.178772,10.50689,15.932362,14,5,0,2,3.4289999,-3.6912899,19.448305,0,1,27,0,2,25,3,8.8199997,-8.8199997,5.4299173,-5.4299173,0.049328651,0.071331121,283.51407,79.974663,14.714787,22.309816,51.620865,14.708499,0,208.30608,74.990707,0,0,0,13.566921,53.860237,0.83639681,0.42898515,0.08247298,0.1636032,0.57101488,0.081130221,683.81012,350.72394,67.427162,133.75652,466.84268,66.329361,0.42857143,0.75,8.8199997,-8.8199997,0.074716553,0.091836736,0.62143302,0.08247298,0.08247298,0.37856698,0.91752702,0.296094,508.0629,67.427162,67.427162,309.50375,750.13947,242.07658,8,1,3,0.074716553,0.091836736,0.59615386,1.9007,126.92613,13.994092,166.62769,18.439579,13.232388,134.07542,0,0,75.473625,333.26016,19.4179,89.861542,133.17476,13.232388,76.766136,0,75.473625,26.185041,467.33557,180.08,0.24202083,6.7548876,3.6935883,11.194571,817.56665,1044.0806,26.085701,0,0,0,602.66766,46.629253,93.920303,748.99597,9356,101,274,0.20874485,0.85932118,0.2,3,2,1 650,O1C(=O)C(C)C(OC2OC(C)C(O)[C@](OC)(C2)C)C(C)C(OC2OC(CC(N(C)C)C2O)C)[C@](OC)(CC(C)C(=O)C(C)C(O)[C@@](O)(C)C1CC)C,Clarithromycin,,,,,,,,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,124.41472,0,0,3,5,13,0,0,0,121,4,17,52,34,168.1673,1.3898125,0,0,38,0,0,69,0,1,13,0,0,2.2121906,-2.8196146,-0.4350872,0.31272385,2.8435957,-2.9128621,-0.38756916,0.32279649,2.7787206,-2.5954459,-0.26175544,0.4891513,3.0582118,92.739281,8,0.14814815,0,123,2,54,5,8,0.14814815,121,0,39.670479,33.898983,27.988682,28.143381,23.986179,18.882883,12.773616,12.907591,18,15,0.72653437,14,0,-0.85631603,-0.32661736,-0.083474942,3.570291,-0.9631409,-0.32363093,-0.037,3.5442231,-0.53469998,-0.20048891,0.07443057,3.7702613,46.382717,18.507767,10.123967,44.775112,17.853701,9.7614403,15.373104,14,4,0,2,3.1247399,-3.9065599,19.261175,0,1,26,0,2,25,3,8.46,-8.46,5.3695073,-5.3695073,0.049883626,0.072293691,270.8465,97.675751,18.268377,22.309816,41.296692,14.708499,0,166.3197,93.738388,0,0,0,27.133842,48.596455,0.83551449,0.41926694,0.094557196,0.16448554,0.58073306,0.069928341,669.15857,335.78839,75.730293,131.73549,465.10562,56.005188,0.42857143,0.75,8.46,-8.46,0.077895984,0.095744684,0.62371814,0.094557196,0.094557196,0.37628189,0.90544277,0.28172469,499.5321,75.730293,75.730293,301.36191,725.16376,225.63161,8,1,3,0.077895984,0.095744684,0.59615386,2.4396999,101.54091,16.557388,197.50781,0,17.643185,136.56212,0,0,75.473625,333.26016,19.10482,124.72365,104.66522,17.643185,72.784164,0,75.473625,13.433075,469.82227,182.91,0.24202083,6.7548876,3.6708479,11.196647,800.89404,1029.4957,42.15638,0,0,0,579.63611,55.087772,96.424065,747.96399,9201,104,274,0.10249062,0.65562952,0.5,3,4,1 651,O1C(C(O)=O)C(O)C(O)C(O)C1OC1CCC2C3C(CC[C@]12C)c1c(cc(O)cc1)CC3,Estradiol 17b glycuronide,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,69.993378,0,0,3,5,8,0,6,0,64,6,14,32,22,89.960899,1.4056391,0,0,24,0,0,32,0,0,8,0,0,1.2892259,-2.8870142,-0.54786372,0.64656061,2.9338958,-2.8990679,-0.61358416,0.56272668,3.008559,-2.6331506,-0.42357218,0.7118215,3.1833532,39.772625,3,0.083333336,6,68,1,36,4,3,0.083333336,61,0,22.783728,18.131657,14.670844,15.369514,15.202233,11.601578,9.2328348,10.105138,10,9,0.77580655,15,0,-0.79422295,-0.44188014,0.097002991,3.2660496,-0.95400292,-0.39263979,0.026457544,3.3289676,-0.53595287,-0.24982177,0.2103636,3.4901736,23.728395,8.8966837,3.9780521,21.357857,7.9796181,3.5591145,5.3258605,8,5,1,0,2.1340001,-4.1240001,11.312523,0,1,26,1,5,5,1,5.6500001,-5.6500001,3.3505218,-3.3505218,0.086991429,0.11532167,76.776947,51.751923,14.714787,16.059837,51.620865,14.708499,0,81.134766,31.002581,0,0,0,13.566921,43.845215,0.68687493,0.42904115,0.14528011,0.31312507,0.57095885,0.16784495,271.44086,169.54948,57.412136,123.74149,225.63286,66.329361,0.46666667,0.875,5.6500001,-5.6500001,0.11663717,0.12035398,0.59658861,0.24948971,0.14528011,0.40341136,0.75051028,0.25813127,235.76129,98.593925,57.412136,159.42105,296.58841,102.00892,8,1,5,0.11663717,0.12035398,1,1.5256701,101.54091,7.7454643,86.731743,25.385227,15.192742,18.868406,4.4107962,52.929554,94.342026,38.569443,11.1914,45.861992,101.54091,34.206818,56.895123,0,166.13998,7.7454643,33.326015,136.67999,0.36708876,6.1699252,3.6483958,9.7002926,395.18234,578.12347,5.0075121,0,0,0,233.47871,29.416998,86.409035,448.51199,2881,64,184,0.093047507,0.37440065,0.4,0,0,1 652,O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc2OC(=CC(=O)c2c(O)c1O)c1ccccc1,Baicalin,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,57.784275,0,0,3,5,10,0,12,0,50,7,17,32,18,76.841743,1.536835,0,0,21,0,0,18,0,0,11,0,0,1.4578446,-2.6721783,-0.6784662,0.71850789,2.7774591,-2.8937738,-0.67094189,0.68872672,2.5665298,-2.4839871,-0.50580311,0.86612141,2.9476073,27.341726,4,0.11428571,12,53,3,35,3,4,0.11428571,38,0,23.153971,16.152727,11.428204,13.032651,15.184448,9.3605375,6.1873927,8.1161566,5,5,0.86590624,14,0,-0.78102034,-0.47852322,0.15098888,2.7086759,-0.9551971,-0.41800871,0.13293369,2.7383513,-0.52225387,-0.24846068,0.24622071,2.9430709,25.103674,10.318048,5.0347223,19.723616,8.0397778,3.9001248,4.9554214,11,6,0,2,0.428,-3.4354,10.364232,0,1,23,0,4,6,2,7.0089998,-7.0120001,3.9849563,-3.9849563,0.073141791,0.096961565,26.718348,70.310211,40.090343,24.518356,61.945034,14.708499,0,0,61.274521,0,0,0,27.133842,54.116508,0.58535349,0.37426209,0.21335874,0.41464651,0.62573791,0.20128776,222.91177,142.52487,81.250351,157.90388,238.2908,76.653534,0.5,1,7.0089998,-7.0120001,0.094021969,0.096976608,0.48890424,0.43862346,0.20678402,0.51109576,0.56137657,0.30431175,186.18239,167.03468,78.746597,194.63327,213.78099,115.88668,7,0,4,0.094021969,0.096976608,1,-0.015,148.9259,13.433075,69.263206,25.385227,30.233366,0,0,128.74571,0,20.973713,10.40943,58.724319,148.9259,25.385227,61.74596,5.2434282,123.50229,13.433075,0,183.21001,0.3597711,6.129283,3.6013985,9.7213507,380.81567,515.48767,18.574432,0,0,0,191.20322,40.379272,113.54288,446.36398,2888,60,174,0.52356917,0.92079145,0.0,0,0,1 653,O1C(C(O)C(O)CO)C(NC(=O)C)C(\N=C(\N)/N)C=C1C(O)=O,Zanamivir,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,44.46986,0,0,3,5,8,0,0,0,43,8,16,23,9,76.219788,1.7725532,0,0,12,0,0,20,0,4,7,0,0,3.0556719,-2.68963,-0.59495062,0.65552872,2.7488787,-2.8994393,-0.61893934,0.52647752,2.5602937,-2.4700527,-0.44313833,0.76268286,2.9568703,26.35614,6,0.26086956,0,43,4,23,6,7,0.30434781,39,0,17.731686,12.286722,7.1712084,7.6103659,10.66681,6.6157284,3.11359,3.4687619,5,5,0.85331416,9,0,-0.84228355,-0.47971821,0.10933341,2.7277477,-1.3841395,-0.48879328,0.054200001,2.6009829,-0.52560532,-0.25009164,0.21684274,2.9468048,21.043478,9.4746094,6.094183,16.665178,7.4182444,4.73037,5.3750591,11,9,0,2,-3.1259999,-0.2203,7.57441,0,1,7,0,1,7,3,7.6009998,-7.6009998,3.7070503,-3.7070503,0.084734142,0.10584591,31.543835,55.366302,23.173306,58.776638,54.246223,0,14.708499,12.254904,0,0,0,5.6825762,27.133842,47.013046,0.54900104,0.27912882,0.2419814,0.45099896,0.72087115,0.20901756,181.11499,92.084366,79.829468,148.78418,237.8148,68.95472,0.44444445,0.80000001,7.6009998,-7.6009998,0.092882514,0.11182739,0.22469121,0.27912882,0.27912882,0.77530879,0.72087115,0.49617997,74.125443,92.084366,92.084366,255.77373,237.8148,163.68936,5,0,1,0.092882514,0.11182739,1,-3.7855,159.9608,14.90334,86.094208,46.311485,0,22.028957,0,17.643185,0,33.326015,7.6893702,58.724319,92.941208,43.395977,32.613312,65.794373,17.643185,35.829597,33.326015,200.72,0.42622864,5.523562,2.9782541,8.8145313,329.89917,389.43805,21.753254,0,0,41.167557,114.5086,43.339603,130.75542,332.31299,1114,35,110,0.17933887,0.059606612,0.0,0,0,0 654,O1C(C(O)CO)C(=O)C(O)=C1O,Ascorbate,0,Zhu Calibration,1,Fourches,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/4,Zhu Fourches LiuZ_Pfizer Ekins,Negative,0,20.706345,0,0,2,3,6,0,0,0,20,5,11,12,4,31.419012,1.5709506,0,0,6,0,0,8,0,0,6,0,0,2.5968134,-2.4913599,-0.73092741,0.71920168,2.6331143,-2.6953835,-0.78042603,0.63610721,2.4313483,-2.2933729,-0.55068696,0.85813326,2.8219824,11.619656,2,0.16666667,0,20,2,12,5,2,0.16666667,18,0,9.3009653,5.9671583,3.3618073,3.5938582,5.5745859,3.1958475,1.5302567,1.7415817,2,2,0.94384623,6,0,-0.79031008,-0.47064722,0.18313727,2.2330563,-0.94874924,-0.57365108,0.071898535,2.0987062,-0.52118754,-0.27331367,0.26575059,2.4283657,10.083333,3.8062284,1.8595041,8.6589355,3.2191904,1.5539644,2.322897,6,4,1,0,-1.35,0.40355,3.5380616,0,1,5,1,1,2,0,3.3399999,-3.3410001,2.0657117,-2.0657117,0.10736284,0.18994133,0,32.012836,4.9049287,13.363448,64.463707,0,0,0,0,0,0,0,13.566921,33.573917,0.31059688,0.29119816,0.29119816,0.68940312,0.70880181,0.39820492,50.281216,47.140839,47.140839,111.60455,114.74493,64.463707,0.5,1,3.3399999,-3.3410001,0.1482036,0.20353188,0.24849969,0.29119816,0.29119816,0.75150031,0.70880181,0.46030211,40.228561,47.140839,47.140839,121.6572,114.74493,74.516357,3,0,1,0.1482036,0.20353188,1,-1.4074,50.770454,5.6876111,47.799404,71.696709,0,12.544709,0,0,0,0,3.52562,34.862103,50.770454,50.770454,25.482008,0,0,26.613869,0,107.22,0.65002245,4.5849624,2.3822954,6.878418,161.88576,186.60243,2.503756,0,0,0,47.434032,23.167019,70.338364,176.12399,188,17,58,0.27830392,0.0044903224,0.0,0,0,0 655,O1C(C)(C)C(=O)N(C)C1=O,Trimethadione,,,1,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,4/4,Fourches LiuZ_Pfizer Ekins Rodgers,Positive,1,20.067137,1,1,0,0,2,0,0,0,19,0,2,10,4,31.916636,1.6798229,0,0,6,0,0,9,0,1,3,0,0,2.7432702,-2.4703484,-0.23530415,0.045822226,2.652142,-2.5736272,0.095263831,0.123,2.5504284,-2.2670209,0.05552619,0.1057,2.8733728,15.650863,0,0,0,19,2,10,4,0,0,17,0,7.9391575,6.1719584,4.5,4.6547008,4.4491944,2.9609237,1.25,1.2886752,0,0,0.80644745,4,0,-0.77247053,-0.41517067,-0.11417777,2.2481179,-0.98265684,-0.29521847,-0.037,2.1719689,-0.51455796,-0.12463571,-0.054299999,2.4602225,8.1000004,2.25,1.2409972,6.2517467,1.680492,0.90210575,1.050601,4,0,1,0,0.39399999,-0.92451,3.4370196,0,1,5,1,1,0,0,1.99,-1.99,1.1016622,-1.1016622,0.33631265,0.2559115,61.627163,0,0,0,0,12.949531,19.199511,37.495354,0,0,0,13.566921,16.070677,0,0.61601537,0.41721028,0.18418838,0.3839846,0.58278972,0.19979621,99.12252,67.13295,29.637598,61.78664,93.776207,32.14904,0.25,0.33333334,1.99,-1.99,0.39195979,0.28643215,0.47159421,0.18418838,0.18418838,0.52840579,0.81581163,0.34421739,75.883827,29.637598,29.637598,85.02533,131.27156,55.38773,3,0,1,0.39195979,0.28643215,1,0.37360001,0,15.699734,34.862103,0,0,32.897186,0,0,0,90.514244,3.3329999,58.724319,3.1243138,0,0,0,0,12.57542,99.549217,46.610001,0.72192812,4.321928,1.8889222,6.3680511,160.90916,177.49699,27.133842,0,0,0,92.716362,34.652798,27.133842,143.142,104,14,52,0.10185821,0.0046052649,0.0,0,0,1 656,O1C(C)(C)C(OC)C(OC(=O)N)C(O)C1Oc1ccc2c(OC(O)=C(NC(=O)c3cc(C\C=C(\C)/C)c(O)cc3)C2=O)c1C,Novobiocin,,,,,,,,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,,,,4/4,Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,89.586548,0,0,4,6,9,0,12,0,80,6,15,44,26,126.00311,1.5750389,0,0,31,0,0,36,0,2,11,0,0,1.3684455,-2.7530177,-0.50544691,0.54443908,2.8158641,-2.910985,-0.47530937,0.54113603,2.6775329,-2.5470252,-0.34069189,0.6575529,3.0060937,51.809452,8,0.17021276,12,83,5,47,4,10,0.21276596,66,0,32.507343,25.165586,19.48061,21.264702,20.637974,13.716007,9.2378693,11.453379,4,4,0.78364617,21,0,-0.8012675,-0.45012888,0.058586899,2.9131875,-1.3703673,-0.33883059,0.10101897,2.9150534,-0.5225901,-0.21931382,0.13885835,3.1420083,36.829334,15.48,8.5448961,28.995363,12.1157,6.6605206,7.9840713,13,6,0,3,2.68874,-7.2410698,15.619552,0,1,24,0,4,10,3,8.4589996,-8.4619999,4.7019453,-4.7019453,0.076247923,0.081681602,101.9263,74.5756,29.872856,37.011948,54.139538,12.949531,19.199511,165.92276,14.463444,0,0,13.566921,32.141354,37.601898,0.71417785,0.44440338,0.14040133,0.28582212,0.55559659,0.14542079,423.77292,263.69638,83.310173,169.59875,329.67529,86.288582,0.47619048,0.90909094,8.4589996,-8.4619999,0.092209481,0.094540298,0.57484376,0.27548537,0.16055681,0.42515621,0.7245146,0.26459941,341.09601,163.46521,95.269859,252.27565,429.90643,157.00578,11,0,4,0.092209481,0.094540298,1,3.2949901,123.67817,18.263031,60.932114,25.385227,60.466732,67.49588,0,105.85911,0,206.22258,15.53405,104.58631,72.770226,43.395977,69.648636,32.897186,124.72751,18.263031,202.01395,196.10001,0.28022119,6.5545888,4.1745467,10.605315,593.37164,781.77118,34.645111,0,0,23.425066,361.85352,75.032074,112.33786,612.63196,7671,80,234,0.27111232,0.81244004,0.5,4,4,1 657,O1C(C)C(C)C(OC(=O)C)C(C)C(=O)[C@@]2(OC2)CC(C)C(OC2OC(CC(N(C)C)C2OC(=O)C)C)C(C)C(OC2OC(C)C(OC(=O)C)C(OC)C2)C(C)C1=O,Troleandomycin,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/4,Zhu Fourches LiuZ_Pfizer Ekins,Positive,1,129.96513,0,0,3,5,12,0,0,0,124,0,12,57,34,177.62938,1.432495,0,0,41,0,0,67,0,1,15,0,0,1.8001374,-2.8084669,-0.18901595,0.059330042,2.8629346,-2.8977084,-0.067434564,0.123,2.8001554,-2.5814817,0.055066735,0.13506633,3.0809755,99.174866,9,0.15000001,0,127,5,60,4,12,0.2,122,0,42.678551,36.214321,29.643381,30.030132,26.596876,20.316088,13.361167,13.72121,18,17,0.74655128,17,0,-0.8562457,-0.33308208,-0.10763723,3.5246325,-0.96093965,-0.28851256,-0.037,3.5007305,-0.53645128,-0.12017988,-0.054299999,3.7260458,49.653332,21.386189,12.135553,45.791355,19.693552,11.163468,15.820954,16,0,0,2,4.2374802,-5.6521401,20.718853,1,1,29,0,3,26,3,8.5279999,-8.5279999,5.4612451,-5.4612451,0.049029768,0.069019929,310.62265,117.53197,9.8098574,30.768337,0,58.833996,0,120.12304,93.738388,0,0,0,67.834602,25.037561,0.81816363,0.36765364,0.11131742,0.18183638,0.63234633,0.070518963,682.59424,306.73358,92.872162,151.70616,527.56683,58.833996,0.47058824,0.8888889,8.5279999,-8.5279999,0.077274859,0.094981238,0.63893121,0.12923817,0.11131742,0.36106881,0.87076181,0.24975139,533.06055,107.82346,92.872162,301.23987,726.47693,208.36769,9,1,4,0.077274859,0.094981238,0.80701756,3.6208999,0,39.793781,308.56277,20.926258,22.05398,101.17825,0,0,56.605217,366.58615,20.2265,229.30997,3.1243138,22.05398,79.252815,0,56.605217,57.595726,467.7644,184.19,0.22805569,6.9068904,3.8759975,11.45348,834.30042,1090.319,82.85714,0,0,0,590.30316,106.72454,82.85714,813.979,12271,103,298,0.13186809,0.78254193,0.4,4,4,1 658,O1C(C)C(NC(=O)C=2C3=Nc4c(OC3=C(C)C(=O)C=2N)c(ccc4C(=O)NC2C(OC(=O)C(N(C)C(=O)CN(C)C(=O)C3N(CCC3)C(=O)C(NC2=O)C(C)C)C(C)C)C)C)C(=O)NC(C(C)C)C(=O)N2C(CCC2)C(=O)N(CC(=O)N(C)C(C(C)C)C1=O)C,Actinomycin-D (Dactinomycin),1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,A,1,Rodgers,,,,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,192.4962,0,0,3,5,14,0,6,0,176,5,19,90,48,284.02148,1.6137583,0,0,62,0,0,86,0,12,16,0,0,1.2051396,-2.6791949,-0.42359996,0.44154981,2.7523,-2.8649671,-0.39688486,0.41901535,2.6991816,-2.4297271,-0.29211825,0.55817288,3.0045767,127.3978,8,0.083333336,6,182,16,96,4,10,0.10416666,160,0,66.976631,54.134277,41.894459,43.855679,42.101631,30.527496,18.267191,20.211027,10,10,0.76284939,28,0,-0.84131259,-0.41348457,0.035304144,3.4004416,-1.3399031,-0.35977989,0.037772082,3.3344064,-0.53069139,-0.20694824,0.11641809,3.6383469,77.353516,33.237656,17.360096,59.74408,25.592819,13.339439,16.989105,28,6,0,3,1.219,-10.72077,32.581318,0,1,56,0,5,28,5,17.405001,-17.406,9.248415,-9.248415,0.030872431,0.037040669,394.53265,115.55731,72.721848,34.476051,112.05476,55.316059,0,124.25941,162.23633,0,0,5.6825762,183.02109,8.0588322,0.7128098,0.38114345,0.15518564,0.2871902,0.61885655,0.13200457,903.78357,483.25824,196.7625,364.13333,784.65869,167.37083,0.5,1,17.405001,-17.406,0.037862685,0.051706307,0.52619547,0.17800014,0.15321094,0.47380453,0.82199985,0.3205936,667.17212,225.68939,194.25874,600.74481,1042.2275,406.48605,14,1,7,0.037862685,0.051706307,1,0.14962,115.94008,95.269005,353.1394,73.758316,47.876549,162.74561,0,35.286369,75.473625,407.91235,32.318871,332.20859,46.5313,89.686188,70.778954,35.653934,110.75999,150.28143,531.50092,355.54001,0.1617589,7.5849624,4.567575,12.728859,1267.9169,1645.7219,182.05255,0,0,40.472794,783.04614,181.58165,222.52534,1255.438,45378,178,480,0.17418317,0.9701342,0.4,2,4,1 659,O1C(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)OC1C(O)C(O)C(OC1CO)O,Acarbose ,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,1,1,Chen,6/6,Zhu Fourches Rodgers LiuR LiuZ_SIDER Chen,Positive,1,88.208099,0,0,3,5,19,0,0,0,87,14,33,44,22,136.05165,1.563812,0,0,25,0,0,43,0,1,18,0,0,1.4052668,-2.791523,-0.70472056,0.76108599,2.8386953,-2.9875352,-0.85822076,0.56765443,2.6472824,-2.5767012,-0.58039296,0.85059011,3.0331278,57.247902,9,0.19148937,0,90,1,47,4,9,0.19148937,89,0,32.618073,23.523344,15.168325,15.375433,20.745728,14.123129,7.6580839,7.9519253,19,19,0.86831015,20,0,-0.82319707,-0.44461787,0.19597015,3.1668439,-1.1558732,-0.54514498,-0.0047384794,3.0381866,-0.52804852,-0.28498676,0.24090509,3.3595922,36.829334,15.48,7.5306125,36.1703,15.196491,7.3904991,12.49231,19,14,0,3,-7.5079999,1.48217,13.819201,0,1,24,0,4,16,5,13.104,-13.104,7.1308832,-7.1308832,0.029808505,0.055023488,12.796158,166.95076,72.383087,33.464725,134.21425,0,0,20.956217,12.254904,0,0,0,0,113.6337,0.56261134,0.2591438,0.20053461,0.43738866,0.74085623,0.23685405,318.80585,146.84482,113.6337,247.84795,419.80899,134.21425,0.5,1,13.104,-13.104,0.042735044,0.068681322,0.25137725,0.22605892,0.22605892,0.74862278,0.7739411,0.52256382,142.44388,128.09714,128.09714,424.20993,438.55667,296.11279,10,1,4,0.042735044,0.068681322,1,-8.5644999,348.01871,0,179.10397,62.778774,0,3.185575,0,17.643185,0,33.326015,13.77351,54.999439,330.00793,18.01075,127.29011,0,17.643185,62.778774,33.326015,321.17001,0.28022119,6.5545888,4.0920258,10.615861,566.65381,743.52234,12.518781,0,0,0,245.41928,44.125496,194.57133,645.60797,7413,86,234,0.019720295,0.37405077,0.0,0,0,1 660,O1C(C)C(O)C(N)CC1OC1c2c(C[C@](O)(C1)C(=O)C)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O,Idarubicin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,2/6,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,72.081413,0,0,3,5,10,0,12,0,63,5,15,36,22,97.445915,1.5467606,0,0,26,0,0,27,0,1,9,0,0,1.4664588,-2.7535782,-0.55889869,0.62853855,2.7697804,-2.9030044,-0.48759016,0.63992786,2.7522323,-2.5258782,-0.42146042,0.7692644,2.9896884,35.562588,3,0.075000003,12,67,3,40,5,3,0.075000003,52,0,26.101564,19.724918,15.317472,16.687351,16.941084,11.712981,8.8954477,10.766639,6,5,0.80529827,14,0,-0.82896686,-0.44385508,0.076236002,3.0366912,-1.3636986,-0.35009593,0.063456468,3.0704389,-0.52195507,-0.21519879,0.1901965,3.2785268,27.5625,10.194003,4.6066899,22.196177,8.155673,3.6686783,5.0284657,10,6,1,1,1.373,-3.98912,12.495536,0,1,27,0,5,6,4,7.132,-7.132,3.6349845,-3.6349845,0.059794705,0.10665662,91.325539,70.171989,17.238026,36.530468,41.296692,0,0,39.703896,49.019615,0,0,0,40.700764,42.728794,0.70907009,0.40155524,0.19460341,0.29092991,0.59844476,0.0963265,303.98953,172.15306,83.429558,124.72624,256.56271,41.296692,0.5,1,7.132,-7.132,0.078519352,0.13881099,0.54199147,0.31924707,0.19460341,0.45800853,0.68075293,0.26340511,232.36029,136.86626,83.429558,196.35548,291.84952,112.92593,7,1,5,0.078519352,0.13881099,0.55555558,1.11577,134.4381,17.062834,71.307762,0,66.837883,18.868406,0,70.572739,44.20546,77.138885,12.39016,93.586426,101.54091,0,61.514725,32.897186,127.17796,17.062834,66.652031,176.61,0.33426812,6.321928,3.4970944,10.093611,428.71579,617.78351,45.708275,0,0,0,231.71974,40.084057,117.71844,497.5,3545,76,206,0.037508048,0.28856048,0.2,0,0,0 661,O1C(C)C(O)C(N)CC1OC1c2c(C[C@](O)(C1)C(=O)CO)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O,Doxorubicin hydrochloride,,,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA),Positive,1,76.778999,0,0,3,5,12,0,12,0,68,6,18,39,23,106.63032,1.5680928,0,0,27,0,0,29,0,1,11,0,0,1.4874921,-2.7534289,-0.59744149,0.6347934,2.7712181,-2.9030905,-0.55116314,0.62079364,2.7499509,-2.5259449,-0.4290697,0.76558435,2.9902647,39.665005,5,0.11627907,12,72,3,43,6,5,0.11627907,57,0,28.386023,21.210136,15.947229,17.264702,18.427776,12.411801,8.6656675,10.43087,6,5,0.82178414,14,0,-0.82896698,-0.43987748,0.081412219,3.0640163,-1.3636994,-0.38165528,0.051285114,3.0932858,-0.52201724,-0.22808231,0.19622,3.3052013,30.457544,11.588773,5.1278634,24.961258,9.4452286,4.1628561,6.0452514,12,7,0,3,0.50700003,-3.8296001,13.280972,0,1,27,0,5,8,4,8.0240002,-8.0249996,4.2805691,-4.2805691,0.050776623,0.090570942,101.3185,97.900597,32.18932,36.530468,51.620865,0,0,33.211121,24.509808,0,0,0,40.700764,53.000088,0.69144922,0.3215026,0.19894804,0.30855078,0.67849743,0.10960273,325.65982,151.42178,93.700851,145.32172,319.55975,51.620865,0.5,1,8.0240002,-8.0249996,0.069790632,0.12336449,0.45454356,0.28638628,0.19894804,0.54545647,0.71361375,0.34650841,214.08162,134.88264,93.700851,256.8999,336.09888,163.19905,7,1,5,0.069790632,0.12336449,0.58974361,0.096770003,170.82321,17.062834,71.307762,20.926258,66.837883,54.252274,0,52.929554,44.20546,49.056297,13.18654,93.586426,137.92603,0,66.758156,32.897186,109.53477,37.98909,68.709885,206.07001,0.31356117,6.4262648,3.5642774,10.328881,470.98154,661.3963,48.212032,0,0,0,252.67822,40.084057,133.78912,543.52496,4392,83,220,0.07124994,0.21113487,0.0,0,0,1 662,O1C(C)C(OC2OC(C)C(O)C(O)C2)C(O)CC1OC1C(OC(OC2CC3CCC4C(CC(O)[C@@]5(C)[C@]4(O)CCC5C4=CC(OC4)=O)[C@]3(CC2)C)CC1O)C,Digoxin,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,1/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,126.06275,0,0,3,5,13,0,0,0,119,6,19,55,37,163.52071,1.3741237,0,0,41,0,0,64,0,0,14,0,0,0.83296001,-2.9918089,-0.51897317,0.59784973,3.0046449,-2.9609215,-0.5179795,0.51271874,3.0420964,-2.7460811,-0.41606417,0.69056886,3.2458844,84.335251,7,0.11290322,0,126,2,62,4,7,0.11290322,124,0,39.18914,32.904205,26.954937,27.239393,26.01075,20.940874,15.900922,16.23942,21,18,0.76163107,28,0,-0.8040241,-0.37725595,0.080420911,3.5943801,-0.93971145,-0.3667036,-0.0071938075,3.633388,-0.54082054,-0.23303275,0.1465977,3.8064933,41.722164,15.794044,7.3444996,40.445259,15.3017,7.1126289,11.252386,14,6,0,3,3.3239999,-5.6707501,19.459574,0,1,43,0,8,13,5,8.8520002,-8.8520002,5.6055651,-5.6055651,0.051184613,0.06977392,213.23967,126.70229,14.714787,33.464725,61.945034,14.708499,0,128.06207,37.495354,0,0,0,13.566921,64.131531,0.78199822,0.34356678,0.10973879,0.21800177,0.65643322,0.10826298,553.67889,243.25589,77.698456,154.35199,464.77499,76.653534,0.5,1,8.8520002,-8.8520002,0.079755984,0.076818801,0.63429451,0.1301665,0.11285806,0.36570546,0.86983353,0.2528474,449.10013,92.161896,79.906998,258.93076,615.86902,179.02377,14,1,8,0.079755984,0.076818801,0.56363636,2.2181001,152.31136,7.7454643,197.59608,20.926258,17.643185,3.185575,0,17.643185,207.55246,166.63008,19.26108,100.86143,152.31136,17.643185,99.920227,0,225.19565,28.671722,166.63008,203.06,0.24682093,6.9541965,4.5297499,11.218669,708.03088,1025.3639,28.589458,0,0,0,462.88907,61.337753,109.99098,780.94897,14940,113,320,0.14684269,0.64018834,0.0,2,2,0 663,O1C(C=CC1N1C=C(C)C(=O)NC1=O)CO,Stavudine,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,31.009516,0,0,1,1,4,0,0,0,28,2,6,16,7,48.367107,1.7273967,0,0,10,0,0,12,0,2,4,0,0,1.9460999,-2.4884458,-0.59814256,0.57626683,2.579932,-2.655112,-0.51746422,0.59233481,2.4952168,-2.2277255,-0.45896521,0.68409407,2.8320031,19.590485,2,0.11764706,0,29,4,17,4,2,0.11764706,25,0,11.706742,8.7130299,6.0938582,6.7151785,7.6133924,4.8828087,2.4469235,3.0436769,2,2,0.81734139,9,0,-0.79576361,-0.44621676,0.10635471,2.4092429,-1.1699483,-0.39539304,0.10893057,2.3636696,-0.51762009,-0.22545591,0.15988462,2.6574175,12.456747,5.1041665,2.6514049,9.2236729,3.6965046,1.8883283,2.1309593,6,2,1,0,-1.0140001,-0.79949999,5.5069818,0,1,11,1,2,2,0,4.0799999,-4.0799999,1.9166439,-1.9166439,0.17300071,0.20459382,31.750612,44.808994,4.9049287,18.014954,10.324173,12.949531,17.440542,31.002581,12.254904,0,0,13.566921,13.703812,10.271297,0.64588839,0.36561984,0.16987862,0.35411161,0.63438016,0.18423298,142.73697,80.799515,37.54203,78.256279,140.19374,40.714245,0.44444445,0.80000001,4.0799999,-4.0799999,0.17598039,0.16666667,0.36361289,0.36655551,0.28078613,0.63638711,0.63344449,0.35560101,80.355995,81.006294,62.051838,140.63725,139.98695,78.585419,5,0,2,0.17598039,0.16666667,1,-0.28459999,43.395977,13.213054,47.370575,20.926258,0,3.185575,0,52.500725,0,57.188232,5.4021502,58.724319,28.509541,18.01075,15.694046,0,52.500725,31.014997,33.326015,78.870003,0.56510133,5.0874629,2.8623741,7.6977053,220.99326,274.32355,29.637598,0,0,5.6825762,114.05048,43.339603,48.887096,224.21599,433,23,82,0.068592384,0.020734932,0.0,0,0,1 664,O1C(CC(=O)C(\C=C(/C)\C(O)C(OC)C(=O)C(CC(\C=C/C=C/C=C(/C)\C(OC)CC2OC(O)(C(=O)C(=O)N3C(CCCC3)C1=O)C(CC2)C)C)C)C)C(CC1CC(OC)C(OC(=O)C(CO)(CO)C)CC1)C,Temsirolimus,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/1,LiuR,Negative,0,170.50299,0,0,4,6,14,0,0,0,160,4,18,73,49,221.76053,1.3860034,0,0,56,0,0,87,0,1,16,0,0,1.6303617,-2.8330986,-0.50154704,0.51039118,2.8199577,-2.8335586,-0.41795829,0.41087997,2.8642831,-2.5961514,-0.33855465,0.63162786,3.0536432,114.33301,10,0.13157895,0,163,10,76,6,11,0.14473684,153,0,54.370941,45.288654,38.153606,39.550949,34.476074,26.399334,20.010963,21.704636,15,15,0.72262818,25,0,-0.82385635,-0.3791796,0.0375483,3.4168706,-0.98243821,-0.30683601,-0.0077437707,3.4243174,-0.5353114,-0.20564693,0.13875143,3.6319649,65.518005,31.117285,18,57.674137,27.341902,15.796105,21.601652,17,4,0,3,6.00174,-7.7574301,27.583822,0,1,44,0,3,33,4,11.628,-11.628,6.9313393,-6.9313393,0.042733159,0.056827072,344.44955,169.59265,21.414337,8.458519,42.405235,50.82505,0,147.67325,167.26781,0,0,0,81.401527,46.092697,0.79554605,0.40982145,0.11809607,0.20445393,0.59017855,0.086357869,858.85608,442.43527,127.49422,220.7245,637.14532,93.230286,0.44,0.78571427,11.628,-11.628,0.056673545,0.058479533,0.60898077,0.19029678,0.14489062,0.39101923,0.80970323,0.2461286,657.44385,205.44072,156.42111,422.13678,874.13989,265.71567,14,1,4,0.056673545,0.058479533,0.31506848,5.7224002,101.54091,40.936859,258.43515,60.292095,26.464777,112.52275,0,105.85911,226.42087,266.60812,27.12892,209.17262,104.66522,26.464777,55.633663,0,332.27997,98.104637,372.75974,241.96001,0.1869307,7.2479277,4.3876748,12.146338,1079.5806,1425.7719,91.41655,0,0,0,774.78973,73.858147,145.68423,1030.303,27223,131,368,0.28389287,0.97966748,1.0,4,4,0 665,O1C(CC(=O)C(\C=C(/C)\C(O)C(OC)C(=O)C(CC(\C=C\C=C\C=C(/C)\C(OC)CC2O[C@@](O)(C(=O)C(=O)N3C(CCCC3)C1=O)C(CC2)C)C)C)C)C(CC1CC(OC)C(O)CC1)C,Sirolimus (Rapamycin),,,1,Fourches,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,153.96265,0,0,3,5,12,0,0,0,144,3,15,65,45,197.07111,1.3685493,0,0,51,0,0,79,0,1,13,0,0,1.6237953,-2.8329666,-0.48721117,0.51208436,2.813246,-2.8330843,-0.42144394,0.43149006,2.8616648,-2.5944512,-0.34258419,0.63051718,3.0489113,102.71336,6,0.088235296,0,147,9,68,5,6,0.088235296,138,0,48.172268,40.610729,34.739395,36.059383,30.749584,23.924021,18.553858,20.208853,15,14,0.71239221,21,0,-0.82385641,-0.37859389,0.039430682,3.3729167,-0.98243821,-0.30816215,-0.0082308864,3.3818367,-0.53576142,-0.20535399,0.14012682,3.5895531,57.577854,27.5625,16,50.603405,24.173399,14.012291,18.819328,14,3,0,3,6.8740001,-7.5935502,24.871212,0,1,44,0,3,29,4,9.948,-9.948,5.9145899,-5.9145899,0.050079215,0.065808788,331.65338,122.62852,21.414337,8.458519,32.081062,36.11655,0,128.92557,167.26781,0,0,0,67.834602,35.8214,0.81951976,0.41992086,0.10885929,0.18048026,0.58007914,0.071620971,780.34814,399.8494,103.65601,171.85362,552.35236,68.197609,0.33333334,0.5,9.948,-9.948,0.066244468,0.068355449,0.63940066,0.19071852,0.13923824,0.36059931,0.80928147,0.22136109,608.83844,181.60251,132.58289,343.36331,770.59924,210.78041,14,1,4,0.066244468,0.068355449,0.23076923,6.1806002,76.155678,33.191395,223.57303,18.439579,26.464777,112.52275,0,105.85911,226.42087,233.2821,24.513741,174.31052,79.279991,26.464777,55.633663,0,332.27997,48.50666,339.43372,195.42999,0.20525523,7.0874629,4.1533117,11.824403,952.20178,1283.2635,77.849632,0,0,0,701.26434,56.645889,118.55039,914.18695,19273,115,328,0.10012364,0.97203255,0.9,4,4,1 666,O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)(C)C)C)C=CC1C,Simvastatin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,0,1,Chen,6/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,73.348137,0,0,2,3,3,0,0,0,68,1,4,30,23,86.820183,1.2767674,0,0,25,0,0,38,0,0,5,0,0,1.7068959,-2.8238933,-0.46233815,0.54714477,2.8053854,-2.7887516,-0.41763112,0.5361324,2.8572726,-2.5752842,-0.37008491,0.63818198,3.0542758,47.289867,6,0.1875,0,70,4,32,5,7,0.21875,66,0,22.051678,19.09635,17.016144,17.637465,14.101393,11.588778,10.042678,10.736349,7,7,0.6937654,13,0,-0.7955026,-0.33322459,0.039567653,3.135808,-0.87573683,-0.27061674,0.052338317,3.1980629,-0.53543341,-0.20116997,0.13809083,3.3634071,24.638672,10.29244,6.0810113,21.922131,9.1191759,5.3717871,6.6637254,5,1,1,0,4.4200001,-4.4295201,11.688961,0,1,17,1,3,7,1,3.5439999,-3.5439999,2.2961459,-2.2961459,0.11676531,0.17037265,140.92828,49.008415,0,0,10.324173,29.416998,0,37.013794,130.5031,0,0,0,27.133842,12.775052,0.81777763,0.47454599,0.091303043,0.18222238,0.52545398,0.090919331,357.45358,207.42578,39.908894,79.650063,229.67787,39.741173,0.46153846,0.85714287,3.5439999,-3.5439999,0.18594807,0.1918736,0.7280401,0.18046553,0.14737625,0.2719599,0.81953448,0.12458362,318.229,78.882149,64.418701,118.87466,358.2215,54.455959,7,1,3,0.18594807,0.1918736,0.46666667,4.5855999,25.385227,15.490929,89.130157,0,17.643185,3.185575,0,52.929554,113.21043,166.63008,11.54548,69.724205,25.385227,17.643185,22.591522,0,166.13998,15.490929,166.63008,72.830002,0.37005648,6,3.5049002,9.5475283,437.10364,603.33649,27.133842,0,0,0,325.73697,34.424511,40.700764,418.57401,2440,50,158,0.55089402,0.75671715,1.0,1,2,1 667,O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)C)C)C=CC1C,Lovastatin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,A ,1,Rodgers,0,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,70.254547,0,0,2,3,3,0,0,0,65,1,4,29,22,83.687866,1.2875056,0,0,24,0,0,36,0,0,5,0,0,1.6834055,-2.8231277,-0.49690759,0.56487781,2.8041193,-2.7874877,-0.46106943,0.55501044,2.8566062,-2.5744784,-0.38365576,0.65576065,3.0530977,45.103451,6,0.19354838,0,67,4,31,5,7,0.22580644,63,0,21.129028,18.1737,16.093494,16.714813,13.778096,11.259498,9.713398,10.413052,8,8,0.69881129,13,0,-0.79550207,-0.36795142,0.049645074,3.1030049,-0.87573683,-0.29109639,0.077497445,3.1648967,-0.53533542,-0.21560857,0.14959437,3.3314013,23.658689,10.543388,6.0357141,20.961767,9.2993469,5.3058376,6.7217503,5,1,1,0,4.0640001,-4.2277498,11.266318,0,1,17,1,3,7,0,3.5439999,-3.5439999,2.2513576,-2.2513576,0.11782711,0.17376204,132.39751,49.008415,0,0,10.324173,29.416998,0,37.013794,111.75542,0,0,0,27.133842,12.775052,0.80564868,0.46038678,0.09738028,0.19435132,0.53961319,0.096971028,330.17514,188.67812,39.908894,79.650063,221.14709,39.741173,0.46153846,0.85714287,3.5439999,-3.5439999,0.18594807,0.1918736,0.70993817,0.19247754,0.15718579,0.29006186,0.80752248,0.13287605,290.95053,78.882149,64.418701,118.87466,330.94305,54.455959,7,1,3,0.18594807,0.1918736,0.44827586,4.1954999,25.385227,15.490929,89.130157,0,22.05398,3.185575,0,52.929554,113.21043,133.30406,11.08378,69.724205,25.385227,22.05398,22.591522,0,166.13998,15.490929,133.30406,72.830002,0.3796615,5.9541965,3.4917691,9.4474201,409.8252,578.90735,27.133842,0,0,0,298.53705,34.424511,40.700764,404.547,2246,47,150,0.22069438,0.70912671,0.6,0,1,1 668,O1C(CC(OC(=O)C(NC=O)CC(C)C)CCCCCCCCCCC)C(CCCCCC)C1=O,Orlistat,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,1,1,Chen,4/5,LiuR LiuZ_SIDER Chen,Positive,1,91.490028,0,0,2,3,3,0,0,0,88,1,4,35,26,112.35911,1.276808,0,0,29,0,0,53,0,1,5,0,0,2.5549126,-2.767487,-0.4415189,0.5038355,2.7908156,-2.7941501,-0.43000793,0.49762604,2.8377249,-2.5376472,-0.33085784,0.588934,3.0116801,65.305969,22,0.62857145,0,88,3,35,15,24,0.6857143,85,0,25.890694,23.026159,20.484917,20.769375,16.921453,14.530041,12.429088,12.518404,4,4,0.66135263,20,0,-0.81856513,-0.34089881,0.057343159,2.9890697,-1.1625131,-0.27744561,0.066143878,3.04775,-0.55129367,-0.20032698,0.12520199,3.1972024,33.028572,20.989796,15.111111,30.035248,19.032288,13.673166,16.332556,6,1,1,1,8.8669996,-10.21151,14.455365,1,1,4,0,1,22,3,3.2780001,-3.2780001,2.8501995,-2.8501995,0.099993922,0.12160805,213.43983,22.606016,7.4113464,8.6190128,22.995895,29.416998,0,26.103939,188.10779,0,0,0,40.700764,5.1444035,0.82595205,0.46064782,0.081207141,0.17404793,0.53935218,0.092840783,466.28793,260.05688,45.845165,98.258057,304.48911,52.412895,0.5,1,3.2780001,-3.2780001,0.20347773,0.22269677,0.78773582,0.081207141,0.081207141,0.21226418,0.91879284,0.13105704,444.7131,45.845165,45.845165,119.83289,518.70081,73.987724,10,1,1,0.20347773,0.22269677,0.2857143,6.8818998,18.01075,15.490929,130.22209,0,8.8215923,0,0,0,320.76288,133.30406,14.09127,93.586426,0,26.832342,16.919268,0,320.76288,15.490929,153.02045,81.699997,0.31599712,6.129283,4.029717,9.9786997,564.54602,749.59253,40.700764,0,0,5.6825762,414.41187,60.973995,46.383339,495.745,4600,41,154,0.15578455,0.47447231,0.9,2,4,1 669,O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC(N(C)C)C2OC(=O)CC)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C,Erythromycin propionate ,,,,,,,,,,,,,,,,,,A ,1,Rodgers,,,,1/1,Rodgers,Positive,1,130.0703,0,0,3,5,13,0,0,0,126,4,17,55,35,176.32513,1.3994058,0,0,40,0,0,71,0,1,14,0,0,2.2271256,-2.8162806,-0.27880284,0.17503683,2.8425312,-2.9117544,-0.20520574,0.18963617,2.7734523,-2.5934689,-0.052131407,0.27312744,3.0561292,95.883698,9,0.15789473,0,128,3,57,5,10,0.1754386,125,0,41.954937,35.514339,29.195787,29.427839,25.35737,19.940529,13.834276,14.022945,18,18,0.73179889,15,0,-0.85620898,-0.33209199,-0.097916253,3.5740972,-0.9610523,-0.31761175,-0.037,3.5446887,-0.53521287,-0.15254119,-0.0029643951,3.77369,49.362881,20.040428,11.435195,46.950108,19.04283,10.85874,16.255688,15,4,0,2,3.57674,-4.3812199,20.269979,0,1,26,0,2,26,3,8.8999996,-8.8999996,5.6231303,-5.6231303,0.0476337,0.069032997,275.87708,84.879593,18.268377,22.309816,41.296692,29.416998,0,166.3197,112.48607,0,0,0,40.700764,48.596455,0.80954516,0.43813878,0.10628703,0.19045481,0.56186122,0.084167778,680.14062,368.103,89.297218,160.01091,472.04855,70.713692,0.46666667,0.875,8.8999996,-8.8999996,0.074044943,0.091011234,0.63739914,0.10628703,0.10628703,0.36260086,0.89371294,0.25631383,535.5119,89.297218,89.297218,304.63968,750.85431,215.34245,8,1,3,0.074044943,0.091011234,1,2.7465,101.54091,24.302853,221.37003,0,17.643185,101.17825,0,0,94.342026,366.58615,20.042219,148.58586,104.66522,17.643185,72.784164,0,94.342026,21.178539,467.7644,199.98,0.23157986,6.83289,3.7392004,11.358646,840.15155,1079.5328,53.219543,0,0,0,589.19464,72.300026,107.48723,790.00098,10780,107,288,0.32976288,0.87000364,0.6,4,4,1 670,O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC(N(C)C)C2OC(=O)CCC(OCC)=O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C,Erythromycin ethylsuccinate ,,,,,,,,,,,,,,,,,,A ,1,Rodgers,,,,1/1,Rodgers,Positive,1,139.62148,0,0,3,5,14,0,0,0,135,4,18,60,37,190.87932,1.4139209,0,0,43,0,0,75,0,1,16,0,0,2.200964,-2.8162642,-0.30031911,0.17503683,2.8425839,-2.9118032,-0.20520571,0.18963617,2.7734563,-2.5934765,-0.056199703,0.27312744,3.0561664,103.13052,12,0.19354838,0,137,4,62,5,14,0.22580644,133,0,45.653606,38.245049,31.110001,31.419403,27.751217,21.491007,14.687829,14.931194,18,18,0.74018472,19,0,-0.85620856,-0.36002153,-0.095298372,3.5881534,-0.96106601,-0.31758758,-0.037,3.5579062,-0.53521216,-0.15576439,-0.0029527918,3.7876911,54.334026,22.947855,13.540569,51.103378,21.56049,12.712675,18.363565,17,4,0,2,3.26174,-4.6713099,21.932316,0,1,26,0,2,29,3,9.8999996,-9.8999996,6.1882415,-6.1882415,0.043283783,0.062728889,293.10916,108.36166,18.268377,22.309816,41.296692,44.125496,0,185.06738,93.738388,0,0,0,54.267685,51.100208,0.79071885,0.42140713,0.11557998,0.20928115,0.57859284,0.093701169,720.8548,384.17368,105.3679,190.79008,527.47119,85.422188,0.47368422,0.89999998,9.8999996,-9.8999996,0.066565655,0.081818178,0.61567259,0.11557998,0.11557998,0.38432744,0.88442004,0.26874745,561.27472,105.3679,105.3679,350.37015,806.27698,245.00224,10,1,3,0.066565655,0.081818178,1,2.6798,101.54091,32.048317,256.23215,20.926258,17.643185,101.17825,0,0,113.21043,366.58615,21.599819,183.44797,104.66522,17.643185,72.784164,0,113.21043,49.850262,467.7644,226.28,0.2162127,6.9541965,3.9705863,11.597111,911.6449,1164.6606,66.786461,0,0,0,627.06158,89.512283,121.05415,862.06396,14155,113,310,0.11779563,0.87860155,0.4,4,4,1 671,O1C(CC2COC(C\C(=C\C(OCCCCCCCCC(O)=O)=O)\C)C(O)C2O)C1C(C(O)C)C,Mupirocin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,82.316895,0,0,3,5,8,0,0,0,79,5,13,35,24,107.04293,1.3549738,0,0,26,0,0,44,0,0,9,0,0,1.5566854,-2.7652457,-0.51585621,0.50108504,2.862469,-2.8696239,-0.4765338,0.46297202,2.7941163,-2.5448093,-0.3428106,0.58139485,3.0804713,55.765106,16,0.44444445,0,80,3,36,9,17,0.47222221,77,0,25.957455,21.304422,17.474327,17.836134,16.595133,12.967184,10.072151,10.498037,8,8,0.73213691,24,0,-0.80445337,-0.36909163,0.079840466,2.9246552,-0.93995959,-0.32217503,-0.0061588241,2.9170446,-0.53309822,-0.23190856,0.1485685,3.1297004,31.219135,16.070312,10.715913,28.931005,14.858048,9.890996,12.281665,9,4,1,1,2.7260001,-3.7297699,13.062522,1,1,10,0,2,18,3,5.6220002,-5.6220002,3.5822716,-3.5822716,0.07998658,0.10934597,144.6524,101.34647,4.9049287,0,41.296692,29.416998,0,72.300606,55.761471,0,0,0,27.133842,38.581429,0.73529238,0.37597844,0.12750471,0.26470765,0.62402159,0.13720293,378.96588,193.77734,65.715271,136.42896,321.61749,70.713692,0.5,1,5.6220002,-5.6220002,0.12557809,0.1209534,0.63492107,0.17460123,0.13178985,0.36507893,0.8253988,0.23328908,327.23505,89.988571,67.923813,188.15981,425.40628,120.23599,12,1,2,0.12557809,0.1209534,0.48571429,2.5925,76.155678,15.490929,119.53599,67.237747,8.8215923,3.185575,0,17.643185,169.81564,99.978043,12.86542,80.724098,76.155678,34.206818,41.997471,0,187.45883,57.343445,99.978043,146.05,0.32256484,6.1699252,4.3498077,9.899497,515.39484,683.7915,18.574432,0,0,0,347.80399,31.920755,86.409035,500.629,5246,47,168,0.29147255,0.60605735,0.3,2,4,0 672,O1C(CCC1N1C=CC(=NC1=O)N)CO,Zalcitabine ,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,5,1,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,1,1,Chen,4/7,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,30.21431,0,0,1,1,4,0,0,0,28,2,6,15,6,48.461121,1.7307544,0,0,9,0,0,13,0,3,3,0,0,1.8893464,-2.5115225,-0.63598937,0.689547,2.7260225,-2.596143,-0.68657625,0.57567549,2.705195,-2.2992551,-0.53497547,0.7792592,2.949332,19.725691,2,0.125,0,29,3,16,4,2,0.125,26,0,10.836499,8.1662092,5.4307213,5.8449349,7.2027087,4.8144031,2.3467534,2.6329932,2,2,0.80479431,9,0,-0.84346098,-0.44497722,0.10919525,2.4641497,-1.3703731,-0.36583456,0.14424291,2.4435968,-0.52760088,-0.25149632,0.18720531,2.6938834,11.484375,4.8884296,2.5714285,8.8319998,3.6823802,1.9043266,2.1681855,6,3,1,0,-0.49900001,-0.88103002,5.2343493,0,1,11,1,2,3,0,3.967,-3.967,1.8483894,-1.8483894,0.19057047,0.2123244,33.807461,45.44854,20.586502,17.238026,10.324173,0,17.440542,29.65753,0,0,5.6825762,13.566921,0,16.922417,0.72348815,0.31246963,0.14472236,0.27651188,0.68753034,0.13178952,152.42064,65.829445,30.489336,58.254051,144.84525,27.764715,0.44444445,0.80000001,3.967,-3.967,0.211999,0.21426772,0.42272428,0.30935246,0.17169558,0.57727569,0.69064754,0.40558013,89.057304,65.172729,36.171913,121.61738,145.50195,85.445465,5,0,2,0.211999,0.21426772,1,-0.2097,58.282413,10.28219,23.508358,20.926258,0,16.78553,0,34.85754,37.736813,23.862217,5.2978201,34.862103,45.295071,0,12.508471,32.897186,72.594353,28.084135,0,88.150002,0.59002918,5,2.837183,7.4991851,210.67468,262.4534,21.753254,0,0,17.742489,98.241982,41.580635,53.062664,211.22099,369,20,76,0.06895414,0.011391019,0.0,0,0,1 673,O1C(CCC1n1c2N=CNC(=O)c2nc1)CO,Didanosine,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,32.407516,0,0,1,1,5,0,5,0,29,2,7,17,5,51.88773,1.7892321,0,0,10,0,0,12,0,4,3,0,0,1.6551943,-2.5045779,-0.59803402,0.66541868,2.7150743,-2.5750935,-0.60921776,0.58073586,2.7617471,-2.2947116,-0.47002429,0.78532505,2.9363589,21.272484,2,0.10526316,5,31,2,19,4,2,0.10526316,24,0,11.828063,9.0360727,5.9307213,6.4222851,8.2920246,5.4587922,2.2247448,2.3914115,2,2,0.83164066,9,0,-0.81202114,-0.45299786,0.10842951,2.5093234,-1.168587,-0.36727881,0.095649146,2.5430326,-0.52752811,-0.24112724,0.19395322,2.7469783,12.055402,4.9382715,2.1717451,9.0273542,3.625,1.5689924,1.9249506,7,2,1,0,-0.53899997,-1.42335,5.8234987,0,1,15,1,3,3,0,3.4679999,-3.467,2.0798881,-2.0798881,0.13412541,0.18869197,17.061544,58.154694,39.163639,26.509127,10.324173,12.949531,0,17.402626,0,0,0,11.365152,13.566921,10.408187,0.72977203,0.24316056,0.16292922,0.270228,0.75683945,0.10729877,158.29163,52.742886,35.34026,58.613964,164.1627,23.273705,0.44444445,0.80000001,3.4679999,-3.467,0.20645906,0.19613498,0.45726588,0.21452108,0.16292922,0.54273415,0.78547889,0.37980488,99.183525,46.530823,35.34026,117.72207,170.37477,82.381805,5,0,3,0.20645906,0.19613498,1,0.0517,43.395977,23.943405,34.254066,20.926258,26.618963,16.78553,0,16.78553,43.776634,2.3279202,5.8186002,34.862103,60.855377,18.01075,15.265219,2.3279202,54.522339,26.185041,16.78553,88.739998,0.56150466,5.2479277,2.9070592,7.8708148,216.90559,284.05417,27.435829,0,0,5.6825762,68.833534,86.670662,46.685326,236.231,502,25,92,0.08181899,0.029496014,0.0,0,0,1 674,O1C(CN)C(O)C(O)C(N)C1OC1C(O)C(OC1CO)OC1C(OC2OC(CN)C(O)C(O)C2N)C(N)CC(N)C1O,Neomycin sulfate,,,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,0/4,Fourches LiuR LiuZ_SIDER Chen,Negative,0,88.178474,0,0,3,5,19,0,0,0,88,13,32,42,20,146.68872,1.6669172,0,0,23,0,0,46,0,6,13,0,0,1.4955996,-2.8115768,-0.5856005,0.6503886,2.8547478,-3.0199111,-0.62175214,0.57742423,2.68081,-2.5864878,-0.46711224,0.74645722,3.0607085,57.823521,9,0.2,0,91,0,45,4,9,0.2,91,0,31.040724,22.842169,13.798082,13.798082,19.835045,13.884919,7.0412416,7.0412416,19,19,0.8398754,17,0,-0.83233118,-0.42879635,0.089924119,3.2085488,-1.3699715,-0.50119156,0.054200001,3.0721703,-0.52839255,-0.24866581,0.16432795,3.4032087,34.865185,14.6135,7.0620189,34.865185,14.6135,7.0620189,12.131009,19,19,0,3,-9.2402601,2.38392,13.72466,0,1,23,0,4,16,5,14.06,-14.06,6.7259955,-6.7259955,0.031238589,0.058335759,66.79966,107.19048,157.38237,33.464725,72.269211,0,0,8.701313,0,0,0,0,0,109.30203,0.67290932,0.2125766,0.19690165,0.32709068,0.78742343,0.13018903,373.53854,118.00335,109.30203,181.57124,437.10645,72.269211,0.47058824,0.8888889,14.06,-14.06,0.039829303,0.070412517,0.22313917,0.19690165,0.19690165,0.77686083,0.80309832,0.57995915,123.86674,109.30203,109.30203,431.24304,445.80777,321.94101,9,1,4,0.039829303,0.070412517,1,-8.8952999,375.07971,0,185.13049,57.805416,0,0,0,0,18.868406,0,13.8356,65.999329,177.69658,0,119.13117,197.38312,18.868406,57.805416,0,353.10999,0.29071587,6.4918532,3.8939698,10.516105,555.1098,731.83478,15.022536,0,0,0,206.76642,44.125496,216.44592,614.64996,6111,80,224,0.030623063,0.073917858,0.0,0,0,0 675,O1C(CN)C(O)C(O)C(N)C1OC1C(O)C(OC1CO)OC1C(OC2OC(CO)C(O)C(O)C2N)C(N)CC(N)C1O,Paromomycin,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,0/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,87.213684,0,0,3,5,19,0,0,0,87,13,32,42,20,144.44817,1.6603237,0,0,23,0,0,45,0,5,14,0,0,1.4955996,-2.8104005,-0.6070568,0.68445969,2.8548846,-3.0170317,-0.65147024,0.57849157,2.6808989,-2.586046,-0.48839134,0.77749503,3.0603325,57.390316,9,0.2,0,90,0,45,4,9,0.2,90,0,31.040724,22.712032,13.798082,13.798082,19.835045,13.792899,7.0412416,7.0412416,19,19,0.84834808,17,0,-0.83228844,-0.42945948,0.10286631,3.2031384,-1.3699713,-0.50816458,0.054200001,3.0671244,-0.52839726,-0.25460729,0.18102163,3.3967247,34.865185,14.6135,7.0620189,34.865185,14.6135,7.0620189,12.131009,19,18,0,3,-9.01826,2.2778201,13.58377,0,1,23,0,4,16,5,13.75,-13.75,6.789722,-6.789722,0.030945394,0.057788257,45.076561,130.67255,140.14435,33.464725,82.593384,0,0,8.701313,0,0,0,0,0,110.41846,0.6497516,0.21616034,0.20037054,0.35024837,0.78383964,0.14987785,358.05948,119.11977,110.41846,193.01184,431.95157,82.593384,0.47058824,0.8888889,13.75,-13.75,0.040727273,0.071999997,0.22477442,0.20037054,0.20037054,0.77522558,0.79962945,0.57485503,123.86674,110.41846,110.41846,427.20459,440.65286,316.78613,9,1,4,0.040727273,0.071999997,1,-8.8617001,367.56775,0,185.13049,60.292095,0,0,0,0,18.868406,0,13.63874,65.999329,203.08182,0,119.13117,164.48593,18.868406,60.292095,0,347.32001,0.29071587,6.4918532,3.8939698,10.516105,551.07135,725.68561,15.022536,0,0,0,208.52539,44.125496,212.27036,615.63397,6111,80,224,0.060534779,0.10030159,0.1,0,0,0 676,O1C(CN)C(O)C(O)C(O)C1OC1C(O)C(OC2OC(CO)C(O)C(N)C2O)C(N)CC1N,Kanamycin,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,0/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,68.906548,0,0,3,5,15,0,0,0,69,11,26,33,16,114.25849,1.6559201,0,0,18,0,0,36,0,4,11,0,0,1.7220645,-2.8164589,-0.583884,0.66986543,2.8473139,-3.0204022,-0.65504062,0.56814784,2.6765721,-2.5938046,-0.47891524,0.7605139,3.05601,44.379452,6,0.17142858,0,71,0,35,4,6,0.17142858,71,0,24.610001,17.854464,10.781574,10.781574,15.509345,10.79228,5.6329932,5.6329932,15,15,0.8456738,14,0,-0.83202201,-0.42294931,0.10107008,3.0946326,-1.3699001,-0.51343179,0.054200001,2.9581342,-0.52578557,-0.25342023,0.17036679,3.2896721,27.585306,11.372781,5.5555553,27.585306,11.372781,5.5555553,9.5067167,15,15,0,2,-7.2049999,2.08149,10.716331,0,1,18,0,3,12,5,10.96,-10.96,5.3912807,-5.3912807,0.038972273,0.072778009,45.076561,82.078041,118.00139,22.309816,72.269211,0,0,8.701313,0,0,0,0,0,90.992287,0.62846869,0.22687097,0.20706955,0.37153131,0.77312905,0.16446178,276.16711,99.693596,90.992287,163.26149,339.73502,72.269211,0.5,1,10.96,-10.96,0.05109489,0.09032847,0.22364137,0.20706955,0.20706955,0.7763586,0.79293048,0.56928909,98.274422,90.992287,90.992287,341.15421,348.43634,250.16191,7,1,3,0.05109489,0.09032847,1,-7.2914,309.28534,0,137.68495,39.365837,0,0,0,0,18.868406,0,10.77922,43.99955,177.69658,0,93.685402,131.58875,18.868406,39.365837,0,282.60999,0.3442024,6.129283,3.6291428,9.8144684,439.42862,572.91949,10.015024,0,0,0,162.85033,29.416998,175.95343,484.50299,3160,63,174,0.011583036,0.06202006,0.0,0,0,0 677,O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O,Zidovudine,1,Zhu Calibration,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,34.976311,0,0,1,3,6,0,0,0,32,2,8,19,7,59.065361,1.8457925,0,0,10,0,0,13,0,5,4,0,0,1.9870836,-2.5185137,-0.58018416,0.59481478,2.7479548,-2.6658931,-0.49892703,0.58635789,2.6514287,-2.2995613,-0.40248716,0.71508211,2.9651082,21.343691,3,0.15000001,0,33,5,20,4,3,0.15000001,28,0,13.991199,10.184427,6.2236147,6.585422,9.0620804,5.6908374,2.5967534,2.8770101,3,3,0.86122137,10,0,-0.80325985,-0.44952691,0.098424405,2.5656755,-1.1699553,-0.36497653,0.082020089,2.5146668,-0.52295119,-0.2217512,0.17828116,2.7927387,15.39,6.6352043,3.3659606,11.28492,4.7740407,2.3860979,2.8355088,9,2,1,0,-2.075,-0.66157001,6.2991672,1,1,12,1,2,4,1,4.4380002,-4.4380002,1.9310861,-1.9310861,0.17157865,0.20322761,66.407585,44.329113,9.3959408,8.6190128,10.324173,12.949531,17.440542,40.22863,9.4210396,0,0,13.566921,13.703812,10.271297,0.69509465,0.33971992,0.14627281,0.30490535,0.66028005,0.15863253,178.40132,87.191696,37.54203,78.256279,169.4659,40.714245,0.5,1,4.4380002,-4.4380002,0.15547544,0.15322217,0.36360776,0.34052557,0.26667443,0.63639224,0.65947443,0.36971781,93.322693,87.398476,68.444023,163.3349,169.25912,94.890884,5,0,2,0.15547544,0.15322217,1,0.2282,43.395977,13.213054,51.352543,20.926258,0,19.848583,0,64.079063,18.868406,57.188232,6.2432499,58.724319,45.172546,64.875458,19.676014,0,36.082764,31.014997,33.326015,103.59,0.5023343,5.321928,3.0486372,8.2065697,256.65759,310.3093,60.539589,0,0,5.6825762,104.94154,56.499107,79.789085,267.245,701,29,96,0.074126475,0.043687325,0.0,0,0,1 678,O1C(CO)C(NC(=O)C(N)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1,Puromycin,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,69.766998,0,0,3,5,9,0,15,0,63,4,13,34,16,106.31857,1.6875963,0,0,22,0,0,29,0,7,5,0,0,1.3392117,-2.593756,-0.55938715,0.57907075,2.7840583,-2.8586407,-0.52316165,0.57534093,2.6406024,-2.3613212,-0.38769192,0.73084968,2.9909027,44.413002,8,0.21621622,16,66,1,37,4,9,0.24324325,49,0,24.405048,19.197657,13.765066,15.007708,16.332937,10.817884,4.7800922,5.857738,5,5,0.77704024,18,0,-0.82391679,-0.40375602,0.064274199,2.8511438,-1.3636184,-0.40997806,0.072128557,2.7998848,-0.52283943,-0.21887541,0.16404624,3.0896211,27.046019,12.029903,5.95684,20.888023,9.2135153,4.5354929,5.6603565,12,5,1,1,-0.87393999,-3.1154301,12.316169,0,1,21,0,4,9,2,7.9070001,-7.9070001,3.8641846,-3.8641846,0.061712332,0.1015439,59.120747,89.417137,95.942627,29.205517,33.597878,0,0,81.897041,24.509808,0,0,17.047728,13.566921,27.330603,0.80590302,0.34847233,0.12286011,0.194097,0.65152764,0.071236879,380.09286,164.3521,57.945251,91.543129,307.28391,33.597878,0.5,1,7.9070001,-7.9070001,0.071961552,0.12520552,0.4308084,0.23147811,0.12286011,0.56919163,0.7685219,0.4463315,203.18474,109.17341,57.945251,268.45126,362.46259,210.506,9,0,4,0.071961552,0.12520552,1,-0.69823003,115.80259,57.514465,55.76334,20.926258,3.185575,120.04665,0,108.00324,6.0398216,7.5713482,12.33677,34.862103,114.02602,21.135065,35.37006,39.084553,123.0122,26.185041,101.17825,160.88,0.34317648,6.2094536,3.8781016,9.8675499,471.63599,606.81287,35.622162,0,0,5.6825762,252.24104,97.861221,86.181068,471.51801,3745,57,180,0.032747924,0.14647102,0.1,0,0,1 679,O1C(CO)C(O)C(N)C(O)C1OC1C(O)C(OC2OC(CN)C(O)CC2N)C(N)CC1N,Tobramycin,,,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,,,,2/5,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA),Negative,0,69.069344,0,0,3,5,14,0,0,0,69,10,24,32,16,113.54079,1.6455188,0,0,18,0,0,37,0,5,9,0,0,1.6991706,-2.820209,-0.55846739,0.64639002,2.8439999,-3.0209367,-0.59815866,0.58976078,2.6831062,-2.594214,-0.45437485,0.73399627,3.0567052,44.81266,6,0.17647059,0,71,0,34,4,6,0.17647059,71,0,23.739758,17.667143,10.911331,10.911331,15.081825,10.759047,5.7828231,5.7828231,14,14,0.81942505,14,0,-0.83203965,-0.38522077,0.091629259,3.0943611,-1.3699745,-0.46418536,0.072255127,2.9703887,-0.52500671,-0.24140157,0.16223806,3.2938571,26.602076,11.16,5.6444635,26.602076,11.16,5.6444635,9.2774744,14,15,0,2,-6.4120002,1.78328,10.730595,0,1,18,0,3,12,5,10.59,-10.59,4.9531808,-4.9531808,0.042410288,0.079215087,53.607334,90.768478,115.61971,22.309816,51.620865,0,0,17.402626,0,0,0,0,0,82.108322,0.69146812,0.22958565,0.18943536,0.30853191,0.77041435,0.11909654,299.70795,99.510948,82.108322,133.72919,333.92618,51.620865,0.5,1,10.59,-10.59,0.052880075,0.093484417,0.25664878,0.18943536,0.18943536,0.74335122,0.81056464,0.55391586,111.24112,82.108322,82.108322,322.19601,351.32883,240.08771,7,1,3,0.052880075,0.093484417,1,-6.2958002,291.41208,0,128.72963,39.365837,0,0,0,0,37.736813,0,10.8371,43.99955,126.92613,0,84.730072,164.48593,37.736813,39.365837,0,268.17001,0.35236704,6.0874629,3.6185081,9.723424,433.43713,570.54639,10.015024,0,0,0,168.44133,29.416998,166.56207,467.51999,2932,59,168,0.020539055,0.063573331,0.0,0,0,0 680,O1C(CO)C(O)C(O)C(N)C1O,Glucosamine,,,,,-1,0,LiuR_2015,,,,,,,,,1,Ekins,,,,,,,1/3,Fourches LiuR Ekins,Negative,0,24.338308,0,0,2,3,6,0,0,0,25,5,11,12,5,40.871273,1.6348509,0,0,6,0,0,13,0,1,5,0,0,2.634409,-2.7258086,-0.72617233,0.7785812,2.7773802,-2.9610412,-0.87895578,0.5555436,2.5599196,-2.5165117,-0.60603857,0.8677808,2.970263,15.467691,1,0.083333336,0,25,0,12,4,1,0.083333336,25,0,9.3009653,6.3683109,3.5938582,3.5938582,5.5745859,3.6371439,1.7415817,1.7415817,5,5,0.86978108,6,0,-0.81462508,-0.43716383,0.21008562,2.4887559,-1.3637195,-0.59908795,0.00024532509,2.3207402,-0.52025938,-0.28850681,0.25419432,2.6749258,10.083333,3.8062284,1.8595041,10.083333,3.8062284,1.8595041,3.1982892,6,6,1,1,-3.154,1.35605,3.8169391,0,1,6,1,1,3,1,4.27,-4.27,2.1947668,-2.1947668,0.096834823,0.17877354,0,47.954956,31.952812,11.154908,41.296692,0,0,0,0,0,0,0,0,40.225037,0.52764142,0.23307458,0.23307458,0.47235858,0.76692545,0.23928402,91.062675,40.225037,40.225037,81.521729,132.35936,41.296692,0.33333334,0.5,4.27,-4.27,0.13114753,0.23185012,0.17300348,0.23307458,0.23307458,0.82699651,0.76692545,0.59392196,29.857702,40.225037,40.225037,142.7267,132.35936,102.50166,4,1,1,0.13114753,0.23185012,1,-3.2550001,134.4381,0,42.914307,20.926258,0,0,0,0,0,0,3.79546,10.999887,101.54091,0,31.914419,32.897186,0,20.926258,0,116.17,0.65002245,4.5849624,2.2891481,6.8929548,172.5844,205.99666,2.503756,0,0,0,54.133583,14.708499,74.513931,179.172,182,19,58,0.10479253,0.0022138364,0.0,0,0,0 681,O1C(CO)C(O)C(O)C(NC(=O)N(N=O)C)C1O,Streptozotocin,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,1,1,Chen,1/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,32.995895,0,0,2,4,8,0,0,0,33,5,13,18,6,59.455276,1.801675,0,0,8,0,0,15,0,3,7,0,0,2.6514535,-2.7257607,-0.62973833,0.68060702,2.7881351,-2.9505427,-0.6635825,0.56516075,2.5669334,-2.5190871,-0.46691099,0.79211664,2.9787192,21.550104,4,0.22222222,0,33,2,18,4,5,0.27777779,31,0,13.869879,9.5018845,5.0938582,5.1712084,8.4171209,5.1000047,1.7415817,1.7415817,5,5,0.91410857,10,0,-0.79819393,-0.4451569,0.17257638,2.5961277,-1.1636935,-0.49791318,-0.0038697966,2.4304814,-0.52079886,-0.25087604,0.23025355,2.7879374,16.055555,6.9632001,3.75,13.481542,5.7825894,3.0887868,4.3310122,10,5,1,0,-2.7650001,0.60026997,5.5448084,1,1,6,1,1,5,1,4.9400001,-4.9400001,2.7496922,-2.7496922,0.12417166,0.14269459,36.034847,59.43272,17.860746,19.773922,41.296692,0,17.440542,0,0,16.965525,0,13.566921,0,33.710808,0.58601284,0.25086915,0.18461898,0.41398716,0.74913085,0.22936819,150.06776,64.243256,47.277729,106.01496,191.83946,58.737232,0.5,1,4.9400001,-4.9400001,0.13967611,0.14777328,0.28991845,0.30797461,0.18461898,0.71008152,0.69202536,0.52546257,74.243111,78.866982,47.277729,181.83961,177.21574,134.56189,5,1,1,0.13967611,0.14777328,1,-2.8908999,119.55166,7.831748,42.914307,45.025127,0,52.599224,0,0,0,23.862217,5.58569,34.862103,124.24474,42.109619,31.914419,0,0,25.756214,32.897186,151.92,0.50325835,5.1699252,3.0035801,8.05126,256.08273,290.14279,47.659927,0,0,5.6825762,88.033043,32.14904,107.61018,265.22198,609,29,86,0.11350361,0.01988191,0.0,0,0,0 682,O1C(CO)C(O)C(O)C(NC)C1OC1[C@@](O)(C=O)C(OC1OC1C(NC(N)=N)C(O)C(NC(N)=N)C(O)C1O)C,Streptomycin,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,1/6,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,80.288925,0,0,3,5,15,0,0,0,79,14,29,40,16,136.9583,1.7336493,0,0,21,0,0,39,0,7,12,0,0,1.9213974,-2.7902961,-0.7087397,0.75039601,2.8699808,-3.0352449,-0.82993847,0.58119321,2.660635,-2.5730684,-0.58062011,0.84849364,3.065825,51.917072,9,0.21428572,0,81,3,42,4,11,0.26190478,78,0,30.101564,21.693798,12.867361,13.151818,18.707869,12.413815,5.5182905,5.583169,15,14,0.852036,15,0,-0.84409744,-0.44409963,0.17422681,3.1784761,-1.3719379,-0.49419194,0.054200001,3.0254161,-0.52768707,-0.28076246,0.23424156,3.3768129,34.489796,14.188965,7.0587926,30.497648,12.505544,6.2071171,9.5347414,19,16,0,3,-5.8242602,0.28092,12.972999,0,1,19,0,3,16,5,13.508,-13.508,6.6994076,-6.6994076,0.031487495,0.058567293,25.592316,97.540283,52.123829,141.12996,72.269211,0,0,41.986366,0,0,0,0,37.960529,78.100716,0.65551609,0.28909218,0.21229297,0.34448391,0.71090782,0.13219094,358.37274,158.04761,116.06125,188.33046,388.65558,72.269211,0.46666667,0.875,13.508,-13.508,0.041456915,0.066627182,0.21373856,0.21229297,0.21229297,0.78626144,0.78770703,0.57396847,116.85155,116.06125,116.06125,429.85165,430.64197,313.79041,8,1,3,0.041456915,0.066627182,0.52499998,-7.7417598,297.52322,3.7981856,175.22374,20.926258,0,32.897186,0,63.343933,0,33.326015,13.13989,67.861771,177.69658,117.37618,87.216751,65.794373,0,24.724443,86.368423,331.42999,0.29692331,6.3923173,3.6811557,10.401274,546.70319,682.57678,23.581945,0,0,46.850132,181.59172,82.838623,206.56808,581.58002,4989,76,210,0.1617628,0.38210464,0.0,0,0,0 683,O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)C(OC1CO)O,Lactose,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/3,Fourches LiuZ_Pfizer Ekins,Negative,0,44.611446,0,0,3,5,11,0,0,0,45,8,19,23,10,67.952599,1.5100577,0,0,12,0,0,22,0,0,11,0,0,2.114862,-2.7513645,-0.72413892,0.77013665,2.8209174,-2.944314,-0.87194175,0.56352937,2.6154554,-2.5531192,-0.59802449,0.85896587,3.0016067,29.798553,4,0.16666667,0,46,0,24,4,4,0.16666667,46,0,17.309036,11.99017,7.1877165,7.1877165,10.810968,7.0790257,3.4831634,3.4831634,10,10,0.90216821,10,0,-0.79259938,-0.44846746,0.2103249,2.8341055,-0.95622945,-0.60219604,-0.005564162,2.6829906,-0.52702886,-0.28781971,0.25013191,3.0128057,19.326389,7.9200001,3.8194444,19.326389,7.9200001,3.8194444,6.6550002,11,8,0,2,-4.848,1.54272,6.9166265,0,1,12,0,2,8,3,7.1199999,-7.1199999,4.0984573,-4.0984573,0.051863655,0.095735095,0,89.617989,39.239429,22.309816,82.593384,0,0,0,0,0,0,0,0,69.651588,0.49822399,0.22956094,0.22956094,0.50177604,0.77043909,0.2722151,151.16724,69.651588,69.651588,152.24496,233.76062,82.593384,0.5,1,7.1199999,-7.1199999,0.078651689,0.095505618,0.19681279,0.22956094,0.22956094,0.80318719,0.77043909,0.57362628,59.715405,69.651588,69.651588,243.69681,233.76062,174.04521,5,1,2,0.078651689,0.095505618,1,-5.3972001,203.08182,0,101.80186,41.852516,0,0,0,0,0,0,6.8619399,32.999664,203.08182,0,68.8022,0,0,41.852516,0,189.53,0.43892586,5.5849624,3.1252692,8.7825041,303.4122,379.41592,7.5112681,0,0,0,111.7851,29.416998,116.04664,342.297,1134,42,118,0.036795128,0.027746506,0.0,0,0,0 684,O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N,Cytarabine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,A ,1,Rodgers,1,1,Chen,4/6,Zhu Fourches LiuR LiuZ_SIDER Rodgers Chen,Positive,1,31.81831,0,0,2,3,6,0,0,0,30,4,10,17,6,54.20715,1.8069049,0,0,9,0,0,13,0,3,5,0,0,2.0315859,-2.519393,-0.61286598,0.75447792,2.7805359,-2.7344995,-0.72633696,0.5534057,2.5774755,-2.3255911,-0.5150314,0.84163916,2.9711962,19.725691,2,0.11111111,0,31,3,18,4,2,0.11111111,28,0,12.576985,8.8011236,5.1712084,5.585422,8.0409126,5.0143042,2.0302567,2.3164966,4,4,0.87019998,9,0,-0.84325588,-0.44764203,0.19208167,2.5359423,-1.3703768,-0.50943267,0.083135739,2.4113376,-0.52615255,-0.25094992,0.23963247,2.7488739,13.432098,5.3254437,2.5599999,10.681581,4.1693964,1.9794546,2.6197495,8,5,1,0,-2.529,-0.072410002,5.4838672,0,1,11,1,2,3,0,5.3270001,-5.3270001,2.5863478,-2.5863478,0.13622558,0.15170674,16.745916,49.074383,25.90535,26.633966,30.972517,0,17.440542,12.254904,0,0,5.6825762,13.566921,0,32.457497,0.59070945,0.27720985,0.1994691,0.40929055,0.72279012,0.20982145,136.29709,63.961899,46.024418,94.437477,166.77267,48.413059,0.44444445,0.80000001,5.3270001,-5.3270001,0.15787497,0.15956448,0.27357802,0.3497864,0.2240973,0.72642195,0.6502136,0.5023247,63.123909,80.707809,51.706993,167.61066,150.02676,115.90367,5,0,2,0.15787497,0.15956448,1,-2.2681,109.05286,10.28219,36.445656,20.926258,0,16.78553,0,34.85754,0,23.862217,5.5757799,34.862103,96.065521,0,25.44577,32.897186,34.85754,28.084135,0,128.61,0.54234898,5.1699252,2.8545306,7.8882208,230.73457,279.4978,21.753254,0,0,17.742489,83.54203,41.580635,80.196503,243.21899,496,27,88,0.022277148,0.011071674,0.0,0,0,1 685,O1C(CO)C(O)C(O)C1N1C=NC(=NC1=O)N,5-Azacitidine,1,Zhu LD,1,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/4,Zhu Fourches LiuZ_Pfizer Ekins,Positive,1,30.491516,0,0,2,3,7,0,0,0,29,4,11,17,4,54.252258,1.8707675,0,0,8,0,0,12,0,4,5,0,0,2.0315859,-2.5164263,-0.67813736,0.76240087,2.7815511,-2.7391014,-0.79951143,0.56683969,2.5718522,-2.3244634,-0.51244265,0.85306144,2.9720287,19.952484,2,0.11111111,0,30,3,18,4,2,0.11111111,27,0,12.576985,8.6709862,4.5938582,4.878315,8.0409126,4.8741016,1.4082483,1.4082483,4,4,0.90305811,9,0,-0.82134628,-0.45035532,0.18038493,2.5154219,-1.3703904,-0.58653235,0.036181014,2.363982,-0.52613068,-0.23853543,0.24660777,2.7267597,13.432098,5.3254437,2.5599999,10.597024,4.1340575,1.9617859,2.5769827,9,5,1,0,-2.2539999,-0.23416001,5.2927384,0,1,11,1,2,3,1,5.7620001,-5.7620001,2.7345276,-2.7345276,0.12971216,0.14348599,0,40.54361,40.217098,26.633966,46.654091,0,17.440542,0,0,0,5.6825762,19.249496,0,32.457497,0.49404842,0.25074211,0.22591422,0.50595158,0.74925792,0.28003734,113.07725,57.389568,51.706993,115.80163,171.4893,64.094635,0.44444445,0.80000001,5.7620001,-5.7620001,0.14595626,0.14751822,0.13045198,0.25074211,0.25074211,0.86954802,0.74925792,0.61880594,29.857702,57.389568,57.389568,199.02118,171.4893,141.63161,5,0,2,0.14595626,0.14751822,1,-2.796,109.05286,9.853363,53.231186,20.926258,0,33.57106,0,0,0,23.862217,5.5109801,34.862103,112.85105,0,25.44577,32.897186,0,27.655308,16.78553,140.97,0.54234898,5.1699252,2.8545306,7.8882208,228.87888,270.42224,27.435829,0,0,17.742489,47.434032,70.862167,85.879082,244.207,496,27,88,0.010464813,0.013877835,0.0,0,0,1 686,O1C(CO)C(O)C(O)C1n1c2nc(nc(OC)c2nc1)N,Nelarabine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,38.871895,0,0,2,4,7,0,9,0,36,4,11,21,6,66.240913,1.8400253,0,0,11,0,0,15,0,5,5,0,0,1.7532932,-2.5108881,-0.61541945,0.75525326,2.7700331,-2.7103467,-0.6900838,0.55378211,2.6373713,-2.319859,-0.48953393,0.84314311,2.9579408,25.510105,3,0.13043478,10,38,0,23,4,3,0.13043478,28,0,15.1459,11.1182,6.5938582,7.0330157,10.06208,6.2295632,1.9082483,2.0749149,4,4,0.8670674,10,0,-0.80368233,-0.45860502,0.18187982,2.6098914,-1.3352019,-0.54456407,0.018175805,2.5743134,-0.5261178,-0.24463111,0.24053037,2.8369083,15.879017,6.2456746,2.6988754,12.616021,4.9010596,2.0977197,2.9443748,10,5,1,0,-1.99594,-1.6148,6.9051909,1,1,15,1,3,4,1,5.6149998,-5.6149998,3.0137918,-3.0137918,0.069708437,0.13019028,24.997658,53.339767,57.455124,27.286055,59.603622,0,0,0,0,0,11.365152,5.6825762,6.6511192,28.310133,0.63505399,0.18933617,0.14796188,0.36494598,0.81066382,0.21698409,174.44376,52.00898,40.643829,100.24745,222.68222,59.603622,0.5,1,5.6149998,-5.6149998,0.12822796,0.16028495,0.27333,0.18933617,0.18933617,0.72666997,0.81066382,0.53733385,75.081352,52.00898,52.00898,199.60986,222.68222,147.60088,5,0,3,0.12822796,0.16028495,1,-1.8759,120.05276,52.25568,30.405836,20.926258,0,35.383869,0,20.644976,6.0398216,6.7136936,6.9407802,10.999887,139.41125,0,30.26037,5.7585392,49.682716,20.926258,35.383869,148.77,0.48250595,5.523562,3.0420332,8.5093269,274.69122,342.84647,19.551485,0,0,17.742489,89.792015,80.065475,77.994736,297.271,866,36,114,0.17882945,0.046533398,0.0,0,0,0 687,O1C(CO)C(O)C(O)C1n1nc(nc1)C(=O)N,Ribavirin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,0,Ekins,I ,0,Rodgers,0,1,Chen,4/7,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers Chen,Positive,1,30.491516,0,0,2,4,7,0,5,0,29,4,11,17,4,54.252258,1.8707675,0,0,8,0,0,12,0,4,5,0,0,1.9619101,-2.5098643,-0.61844945,0.67650455,2.7723846,-2.7105503,-0.67771316,0.51922011,2.6304321,-2.3197639,-0.45004457,0.8064968,2.9553559,18.632484,3,0.16666667,5,30,1,18,4,3,0.16666667,24,0,12.576985,8.6709862,4.5938582,4.878315,8.0409126,4.8768878,1.6582483,1.7415817,4,4,0.90577805,9,0,-0.81163365,-0.42226231,0.1464698,2.498651,-1.3702725,-0.54556894,0.03618817,2.3913195,-0.52613062,-0.24803635,0.23889755,2.6973388,13.432098,5.3254437,2.5599999,10.597024,4.1340575,1.9617859,2.5769827,9,5,1,0,-4.2059999,0.47408,5.3565021,0,1,10,1,2,4,1,5.243,-5.2420001,2.708411,-2.708411,0.10651052,0.1448696,0,40.54361,40.217098,26.633966,42.163082,12.949531,0,0,0,9.4210396,0,5.6825762,13.566921,32.457497,0.52234912,0.27333802,0.23121122,0.47765088,0.72666198,0.24643967,116.81571,61.128033,51.706993,106.8196,162.50729,55.11261,0.44444445,0.80000001,5.243,-5.2420001,0.13656303,0.15261351,0.22847299,0.27333802,0.27333802,0.77152699,0.72666198,0.498189,51.094627,61.128033,61.128033,172.5407,162.50729,111.41266,5,0,2,0.13656303,0.15261351,1,-2.9159999,109.05286,40.483891,30.405836,20.926258,26.190136,0,0,16.78553,6.0398216,0,5.1660299,34.862103,111.38078,0,27.773689,32.897186,16.78553,26.185041,0,143.72,0.54234898,5.1699252,2.936435,7.8728423,223.63531,269.6102,31.174294,0,0,17.742489,47.434032,61.880142,89.617546,244.207,515,25,88,0.02896592,0.0044364124,0.0,1,0,1 688,O1C(CO)C(O)C(OC2OC(C(O)=O)C(C)C(O)C2O)C(NC(=O)C)C1OC,Dermatan,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,56.085411,0,0,3,5,11,0,0,0,55,7,18,28,12,87.53907,1.5916195,0,0,16,0,0,27,0,1,11,0,0,2.2620497,-2.7682102,-0.51076972,0.56308144,2.8286324,-2.9625702,-0.53420502,0.46511033,2.6677108,-2.5612864,-0.36607534,0.63888264,3.0200586,39.756588,6,0.20689656,0,56,2,29,4,7,0.24137931,54,0,21.170843,15.666167,10.48061,10.63531,13.115499,8.7604589,4.4409404,4.5629487,10,10,0.85134476,10,0,-0.81851095,-0.43734056,0.081239834,2.9535248,-1.1631975,-0.46817955,-2.6891645e-005,2.8264987,-0.52766734,-0.23445328,0.1405153,3.1438389,24.271107,10.346939,5.3890305,22.276566,9.4652958,4.9182644,7.5305104,12,6,0,2,-2.717,0.01061,9.0593481,0,1,12,0,2,10,2,7.48,-7.48,4.1890645,-4.1890645,0.069025047,0.0936644,73.603035,79.571625,22.765676,35.833759,64.570396,14.708499,0,0,18.747677,0,0,0,27.133842,48.989616,0.59732407,0.24582846,0.1972498,0.40267593,0.75417155,0.20542611,230.52177,94.87114,76.123459,155.40236,291.05298,79.278893,0.5,1,7.48,-7.48,0.088101603,0.097593583,0.32925764,0.1972498,0.1972498,0.67074239,0.80275017,0.47349256,127.06846,76.123459,76.123459,258.85565,309.80066,182.73221,5,1,2,0.088101603,0.097593583,1,-3.2318001,119.55166,13.004248,151.57085,46.311485,4.4107962,35.383869,0,0,0,66.652031,8.8714705,91.723984,101.54091,47.806774,59.84687,0,0,33.930508,102.0359,184.24001,0.38060221,5.8579812,3.239429,9.3729239,385.92413,480.87216,23.581945,0,0,5.6825762,176.19301,57.075027,110.66605,409.388,1896,50,142,0.11191937,0.083935499,0.0,1,0,1 689,O1C(CO)C(O)CC1N1C=C(C)C(=O)NC1=O,Telbivudine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,33.145103,0,0,1,2,5,0,0,0,31,3,8,17,7,53.448196,1.7241353,0,0,10,0,0,14,0,2,5,0,0,1.9884326,-2.5259256,-0.51476717,0.56576222,2.7557399,-2.6748116,-0.54950362,0.58036184,2.6416163,-2.3166573,-0.38593283,0.64467371,2.9648211,21.776897,2,0.11111111,0,32,3,18,4,2,0.11111111,29,0,12.576985,9.29,6.2236147,6.585422,8.0240755,5.2908373,2.5967534,2.8770101,3,3,0.83890259,9,0,-0.80185753,-0.44406608,0.10643866,2.5530691,-1.1699582,-0.43331873,-3.9316415e-005,2.4779816,-0.52691746,-0.22925818,0.15959023,2.7729201,13.432098,5.3254437,2.7128029,10.681581,4.1693964,2.0976055,2.6197495,7,3,1,0,-1.789,-0.29291001,5.6780629,0,1,11,1,2,3,0,4.184,-4.184,2.225086,-2.225086,0.14890845,0.1763382,48.982697,45.44854,14.300869,8.6190128,20.648346,12.949531,17.440542,18.747677,0,0,0,13.566921,13.703812,18.038837,0.58550519,0.27557811,0.19492449,0.41449481,0.72442186,0.21957034,136.0988,64.057243,45.30957,96.347992,168.38954,51.038418,0.44444445,0.80000001,4.184,-4.184,0.16491395,0.1625239,0.40147981,0.27646768,0.19492449,0.59852016,0.72353232,0.40359569,93.322693,64.264023,45.30957,139.12408,168.18275,93.814522,5,0,2,0.16491395,0.1625239,1,-1.0898,68.781204,13.213054,53.839226,20.926258,0,3.185575,0,17.214357,18.868406,57.188232,5.55053,58.724319,53.894768,18.01075,22.162695,0,36.082764,31.014997,33.326015,99.099998,0.54234898,5.1699252,2.8886442,7.8820791,232.44678,288.74747,29.637598,0,0,5.6825762,106.7005,43.339603,62.454014,242.23099,505,26,88,0.035319652,0.024431143,0.0,0,0,0 690,O1C(CO)C(O)CC1n1c2N=CNCC(O)c2nc1,Pentostatin ,,,,,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,I ,0,Rodgers,,,,1/3,Zhu LiuZ_SIDER Rodgers,Negative,0,37.636688,0,0,2,4,6,0,5,0,35,4,10,19,7,61.471157,1.7563188,0,0,11,0,0,16,0,4,4,0,0,1.6911815,-2.5103087,-0.6203199,0.70972204,2.7442298,-2.6638405,-0.66885477,0.59442896,2.7084568,-2.310478,-0.51429957,0.82590503,2.9492626,24.687311,2,0.095238097,5,37,1,21,4,2,0.095238097,31,0,13.405413,10.176951,6.585422,6.9996357,9.2027082,6.1548762,2.5050015,2.6329932,4,4,0.82711226,9,0,-0.85700065,-0.39416009,0.14311379,2.628572,-1.1605521,-0.4017415,0.0014961235,2.6355708,-0.52685022,-0.24952137,0.22577956,2.8611815,13.959184,5.7800002,2.6122448,11.392,4.6599464,2.0860953,2.7940059,8,4,1,0,-1.645,-0.42919001,6.4831333,0,1,16,1,3,4,0,4.5869999,-4.586,2.6286824,-2.6286824,0.080030523,0.14926401,30.42441,96.453163,34.436123,19.809576,30.972517,0,0,0,0,0,0,11.365152,0,25.943268,0.72622377,0.14959018,0.14959018,0.2737762,0.85040981,0.12418602,181.12328,37.308418,37.308418,68.280937,212.09579,30.972517,0.44444445,0.80000001,4.5869999,-4.586,0.11685197,0.178587,0.39699805,0.19445936,0.14959018,0.60300195,0.80554062,0.45341176,99.012985,48.498981,37.308418,150.39122,200.90523,113.0828,5,0,3,0.11685197,0.178587,1,-0.98879999,94.166428,18.684622,40.722717,39.365837,2.7567475,16.78553,0,16.78553,31.376877,2.3279202,6.5183101,10.999887,111.62583,18.01075,28.202517,2.3279202,35.653934,39.365837,16.78553,112.13,0.51875818,5.3923173,2.9707344,8.2074604,249.40421,324.34894,13.868908,0,0,5.6825762,90.241585,73.72113,60.252247,268.27298,670,32,102,0.079535395,0.1979934,0.0,0,0,0 691,O1C(COC(=O)c2c3n(Cc4ccc(cc4)-c4ccccc4C=4NC(ON=4)=O)c(OCC)nc3ccc2)=C(OC1=O)C,Azilsartan,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,79.619034,0,0,3,5,5,0,21,0,66,1,6,42,25,109.6842,1.6618817,0,0,30,0,0,24,0,4,8,0,0,1.0653859,-2.3990664,-0.54867965,0.62517971,2.4206491,-2.4067774,-0.46955433,0.73575348,2.4951956,-2.1523678,-0.40891445,0.81274909,2.6821673,42.650967,9,0.19148937,22,71,5,47,3,10,0.21276596,44,0,29.216602,22.5798,17.472174,19.982399,20.406219,13.042376,8.3069477,11.200274,0,0,0.79718721,20,0,-0.81276536,-0.41439247,0.067808159,2.7388022,-1.1731658,-0.31508842,0.14994043,2.8466194,-0.51368099,-0.19663261,0.18579975,3.0330532,31.961069,14.6135,7.3724008,22.727007,10.298645,5.1632314,5.5727944,12,1,0,3,6.8410001,-10.45846,14.987537,0,1,32,0,6,9,4,6.6599998,-6.6599998,3.5925174,-3.5925174,0.11586312,0.087579794,27.800856,124.72134,23.409813,19.809576,17.440542,14.708499,40.15799,68.630783,110.29414,10.885262,5.9023595,32.816418,18.711325,5.0075121,0.75236756,0.48481557,0.10865971,0.24763247,0.51518446,0.13897277,391.45413,252.24779,56.535255,128.84229,268.04861,72.30703,0.5,1,6.6599998,-6.6599998,0.13063063,0.085585587,0.59766859,0.44965127,0.12958097,0.40233141,0.5503487,0.27275044,310.96481,233.95195,67.420517,209.33159,286.34445,141.91107,10,0,6,0.13063063,0.085585587,1,5.3731999,29.010639,45.87796,44.218426,41.852516,33.418941,29.886719,0,204.73445,0,137.20181,14.87892,115.80508,49.084373,18.01075,24.429354,10.659424,212.5146,69.045853,66.652031,139.57001,0.3002032,6.5545888,4.0636835,10.49245,520.29639,713.185,57.2686,0,0,5.6825762,338.48563,99.414978,62.951176,568.54199,6643,68,228,0.023903163,0.94337749,0.9,4,4,0 692,O1C(OC(OC1C)C)C,Paraldehyde,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,20.967516,1,1,0,0,3,0,0,0,21,0,3,9,3,28.954453,1.3787835,0,0,6,0,0,12,0,0,3,0,0,2.3408515,-2.622664,-0.1093928,0.027822793,2.6087496,-2.6724694,0.026388073,0.123,2.5639281,-2.403527,0.1057,0.10710016,2.8112857,18.866484,0,0,0,21,0,9,3,0,0,21,0,6.8533711,5.9567957,4.7320509,4.7320509,4.1815405,3.1462643,1.7320508,1.7320508,0,0,0.74014091,4,0,-0.76487893,-0.26832774,-0.1321772,2.243854,-0.84655154,-0.2084578,-0.037,2.2385375,-0.52180678,-0.11064671,-0.054299999,2.4305806,7.1111112,2.7222223,2,7.1111112,2.7222223,2,2.1508915,3,0,1,0,1.309,-0.79111999,3.2882638,0,1,6,1,1,2,0,1.6799999,-1.6799999,1.0097944,-1.0097944,0.16070102,0.32010591,38.388474,12.796158,0,33.464725,0,0,0,56.243034,0,0,0,0,0,7.5112681,0.94938624,0.4296006,0.050613768,0.050613768,0.5703994,0,140.8924,63.754299,7.5112681,7.5112681,84.649361,0,0.25,0.33333334,1.6799999,-1.6799999,0.33333334,0.33333334,0.72388828,0.050613768,0.050613768,0.27611175,0.94938624,0.22549798,107.42767,7.5112681,7.5112681,40.975994,140.8924,33.464725,3,1,1,0.33333334,0.33333334,1,1.0878,0,0,58.57917,0,0,0,0,0,0,99.978043,3.1640999,32.999664,0,0,25.579508,0,0,0,99.978043,27.690001,0.7642045,4.1699252,1.9591479,6.0257225,148.40366,178.55923,7.5112681,0,0,0,88.225349,44.125496,7.5112681,132.159,84,9,42,0.38996637,0.0008663623,0.0,0,0,0 693,O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C(N)CC2N)C(N)CCC1C(NC)C,Gentamicin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,,,,,,,,,,,,0/4,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer,Negative,0,76.746101,0,0,3,5,12,0,0,0,76,8,20,33,19,118.01331,1.5528067,0,0,21,0,0,43,0,5,7,0,0,1.6847405,-2.8263819,-0.50204372,0.56041932,2.8447344,-3.0173688,-0.50834566,0.57247943,2.7192833,-2.5973866,-0.38345748,0.64844215,3.0594666,54.011902,7,0.2,0,78,0,35,5,7,0.2,78,0,24.499271,19.963316,14.25663,14.25663,15.494438,11.775185,6.5192385,6.5192385,13,13,0.75807464,15,0,-0.84674937,-0.36675128,0.074446917,3.1390638,-1.3699731,-0.37790757,0.1039654,3.042541,-0.52573681,-0.2176668,0.13442099,3.3424273,27.585306,11.372781,6.0491495,27.585306,11.372781,6.0491495,9.5067167,12,11,0,2,-2.905,0.37085,11.860297,0,1,18,0,3,13,4,9.0500002,-9.0500002,4.311923,-4.311923,0.048775557,0.089644998,99.010986,73.06739,88.571815,22.309816,30.972517,0,0,110.07668,0,0,0,0,0,53.544785,0.8230204,0.34262401,0.112123,0.17697957,0.65737599,0.064856581,393.03668,163.62146,53.544785,84.517303,313.93253,30.972517,0.46666667,0.875,9.0500002,-9.0500002,0.061878454,0.10939226,0.41899273,0.112123,0.112123,0.5810073,0.88787699,0.46888429,200.09164,53.544785,53.544785,277.46234,424.00922,223.91756,8,1,3,0.061878454,0.10939226,0.75757575,-3.3275001,210.86874,0,113.30565,20.926258,0,65.794373,0,0,56.605217,66.652031,11.9931,43.99955,76.155678,36.0215,69.306091,98.691559,56.605217,20.926258,132.44641,199.73,0.3442024,6.129283,3.6886661,9.8076477,477.55399,630.02106,10.015024,0,0,0,271.89014,29.416998,115.30841,477.603,3234,60,174,0.45731044,0.27077109,0.4,0,0,0 694,O1C(OCC)C(NC(=O)C2N3N(CCC2)C(=O)CCC(NC(=O)c2nccc4c2cccc4)C3=O)CC1=O,Pralnacasan,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,76.210999,0,0,2,4,7,0,10,0,67,2,9,38,20,112.07397,1.6727458,0,0,26,0,0,29,0,5,7,0,0,1.2791325,-2.7178917,-0.54177469,0.59101135,2.7602375,-2.8622026,-0.49497387,0.57087803,2.6811597,-2.4631915,-0.40164807,0.724096,3.0033474,45.605003,6,0.14285715,11,71,5,42,5,8,0.19047619,55,0,26.810825,20.922628,15.72325,17.120592,18.367413,12.764622,7.9990005,9.473093,4,4,0.79300606,17,0,-0.85033131,-0.42468816,0.071614891,2.9755993,-1.1648535,-0.36962447,0.11502459,2.9013171,-0.52546543,-0.21797135,0.1795281,3.2112772,29.490931,13.32,6.5844097,21.909859,9.811039,4.8207054,5.6568017,12,2,0,2,0.36199999,-4.2957401,13.547482,0,1,28,0,5,7,3,7.3899999,-7.3899999,3.7810583,-3.7810583,0.071818218,0.09231557,111.2494,71.562675,12.991472,28.392935,25.899061,40.607563,0,59.31506,49.019615,0,0,5.6825762,70.338364,2.7775381,0.69591027,0.39162609,0.16490686,0.30408973,0.60837388,0.13918287,332.53116,187.13315,78.798477,145.3051,290.70312,66.506622,0.47058824,0.8888889,7.3899999,-7.3899999,0.089174561,0.098782137,0.54382056,0.29314014,0.16490686,0.45617944,0.70685983,0.29127258,259.85718,140.073,78.798477,217.97908,337.76328,139.1806,9,1,5,0.089174561,0.098782137,1,0.6559,36.0215,51.56971,137.92105,39.365837,26.618963,0,0,110.57621,94.342026,33.326015,13.18659,141.31085,22.789114,36.0215,23.229156,5.1459289,199.77231,68.146439,33.326015,147.24001,0.32014427,6.3923173,3.8092451,10.220849,477.83627,660.20422,76.020935,0,0,11.365152,281.36618,83.71888,87.386086,523.54596,4667,69,204,0.06018468,0.85261148,0.6,1,1,1 695,O1C(c2ccccc2)C(=O)N=C1N,Pemoline,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,1,1,Chen,8/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,24.978344,1,1,0,0,2,0,6,0,21,1,3,13,7,35.709339,1.7004448,0,0,9,0,0,8,0,2,2,0,0,1.9316536,-2.288188,-0.58179188,0.71263736,2.4507968,-2.4604747,-0.52296007,0.72114146,2.459121,-2.0263083,-0.43291125,0.88465816,2.6960309,12.279656,1,0.071428575,6,22,2,14,2,1,0.071428575,14,0,9.2591486,6.805162,4.9641018,5.8449349,6.2708569,3.8678732,2.4880338,3.4831634,1,1,0.78570676,7,0,-0.81685734,-0.41415456,0.10611212,2.202728,-1.3703632,-0.30616489,0.14679033,2.2664011,-0.46400234,-0.21356975,0.24019536,2.4772015,9.5510206,4.0221605,2.0833333,6.3794317,2.5850723,1.2954099,1.268561,4,2,1,0,1.556,-2.3447399,4.7463832,0,1,11,1,2,1,0,3.405,-3.405,1.403366,-1.403366,0.20214432,0.25906777,0,25.592316,0,22.142954,17.440542,12.949531,0,2.2085397,61.274521,0,5.6825762,0,16.070677,6.6511192,0.68760073,0.5404737,0.13364758,0.3123993,0.4595263,0.17875171,116.90091,91.887428,22.721796,53.11187,78.125343,30.390074,0.42857143,0.75,3.405,-3.405,0.21145375,0.24963289,0.52393341,0.5404737,0.16707198,0.47606659,0.4595263,0.30899459,89.075378,91.887428,28.404373,80.937401,78.125343,52.533028,4,0,2,0.21145375,0.24963289,1,0.6947,32.897186,9.644557,34.862103,0,3.185575,16.78553,0,88.215919,6.4686494,0,4.70084,34.862103,16.78553,0,9.6542244,32.897186,88.215919,9.644557,0,64.68,0.64772749,4.8073549,2.5552967,7.0959506,170.01277,224.22487,19.249496,0,0,17.742489,89.709534,32.893829,36.991985,176.175,239,16,66,0.051626831,0.014789307,0.0,0,0,1 696,O1C2(CCN(CC2)CCc2ccccc2)CNC1=O,Fenspiride,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,43.53986,1,0,0,1,2,0,6,0,39,1,3,19,14,57.088764,1.4638145,0,0,15,0,0,20,0,2,2,0,0,1.382022,-2.7932231,-0.56070083,0.61916888,2.7961483,-2.8662698,-0.45696509,0.70580614,2.7279551,-2.539721,-0.42658794,0.75993627,3.0385897,27.378139,3,0.14285715,6,41,1,21,3,3,0.14285715,34,0,13.131546,11.100209,9.3364992,10.139982,9.2575502,6.9895062,4.8248973,5.7854052,0,0,0.70942193,12,0,-0.85651922,-0.41095448,0.0655737,2.732233,-1.1661987,-0.29480666,0.14699815,2.7214808,-0.52254647,-0.20984982,0.16934712,2.9651554,13.959184,6.1854935,3.5555556,11.292481,4.9406028,2.811861,2.9364035,4,1,1,0,1.949,-2.26841,7.4178891,0,1,17,1,3,5,0,3.434,-3.434,1.5392258,-1.5392258,0.23475628,0.21388438,90.761604,43.050026,0,8.6190128,0,0,19.199511,28.312479,61.274521,0,0,13.566921,2.503756,0.13689101,0.86759984,0.39560503,0.060606092,0.13240017,0.60439497,0.071794078,232.01764,105.79456,16.207567,35.407078,161.63016,19.199511,0.5,1,3.434,-3.434,0.22714037,0.23587653,0.63804621,0.29799274,0.060606092,0.36195379,0.70200723,0.3013477,170.62933,79.690628,16.207567,96.795387,187.7341,80.587822,6,0,3,0.22714037,0.23587653,0.10526316,1.80347,18.01075,10.44095,10.999887,73.758316,3.185575,18.868406,0,88.215919,37.736813,23.862217,7.3034701,34.862103,3.1243138,18.01075,3.185575,0,144.82114,81.074951,0,41.57,0.51875818,5.3923173,3.3344767,8.1425066,267.42471,366.97061,13.566921,0,0,5.6825762,209.87453,21.703266,19.249496,260.33701,801,25,100,0.1538574,0.5,0.0,0,0,0 697,O1C2(c3c(cccc3)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1,Fluorescein,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,47.211517,0,0,2,2,3,0,18,0,37,2,5,25,19,51.682022,1.3968114,0,0,20,0,0,12,0,0,5,0,0,1.5624003,-2.4221537,-0.81706285,0.84670311,2.5480754,-2.2765734,-0.74577343,0.85732359,2.6739118,-2.1396189,-0.59893757,1.0461686,2.8208454,17.908484,0,0,18,41,1,29,1,0,0,22,0,17.181435,12.892674,10.773502,12.76722,12.092191,7.7712522,6.3034182,8.7818413,0,0,0.79229206,9,0,-0.76424187,-0.52688414,0.12325176,2.7090364,-0.80718154,-0.37464467,0.16758168,2.8658063,-0.46202609,-0.26257804,0.30166456,2.9962394,17.122473,6.2696295,2.5121107,12.130488,4.3725195,1.7313869,2.1216321,5,2,1,0,4.1259999,-5.2498598,8.8707466,0,1,26,1,5,0,1,4.158,-4.1609998,1.967851,-1.967851,0.15023245,0.18281336,6.6256189,78.69648,0,0,20.648346,14.708499,0,61.274521,61.274521,0,0,0,16.070677,18.038837,0.74952412,0.56486613,0.12298919,0.25047591,0.43513387,0.12748671,207.87114,156.65855,34.109512,69.466354,120.67894,35.356846,0.44444445,0.80000001,4.158,-4.1609998,0.17075518,0.1369863,0.75855196,0.5887562,0.11396136,0.24144807,0.4112438,0.12748671,210.37489,163.28416,31.605757,66.962601,114.05332,35.356846,5,1,5,0.17075518,0.1369863,0.039999999,3.9772999,61.77034,7.7454643,10.999887,0,36.604515,0,0,176.43184,0,20.973713,8.8144102,34.862103,61.77034,0,33.716011,0,176.43184,7.7454643,0,75.989998,0.44574744,5.8579812,2.9220321,9.0559063,277.33749,419.42993,13.566921,0,0,0,200.75319,19.716011,40.700764,332.311,1221,51,148,0.48239499,0.059571549,0.3,1,1,0 698,O1C2=CC(=O)C(C(=O)C)C(=O)C2(c2c1c(C(=O)C)c(O)c(C)c2O)C,Usnic acid,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,47.962688,0,0,2,3,6,0,6,0,41,2,8,25,14,60.949497,1.4865731,0,0,18,0,0,16,0,0,7,0,0,2.0456531,-2.4968605,-0.52010125,0.4378987,2.690726,-2.618567,-0.45745942,0.40931356,2.6673481,-2.2678051,-0.29235148,0.66623133,2.9336302,23.239311,2,0.074074075,6,43,5,27,4,2,0.074074075,32,0,18.842417,14.090369,11.1547,12.13531,11.528504,7.615334,5.9433756,7.2479062,2,2,0.81835097,9,0,-0.75960934,-0.45968461,0.00060141168,2.7881355,-0.87803364,-0.35489428,-0.015457836,2.8378081,-0.4976705,-0.21408236,0.18365563,3.0453124,19.753086,6.5578513,2.6666667,14.782998,4.8440456,1.9504952,2.8643806,7,2,1,0,1.301,-3.24261,8.5398912,0,1,15,1,3,2,0,3.9879999,-3.9879999,2.2871311,-2.2871311,0.095033191,0.15700473,67.856613,36.114868,16.917038,25.375559,20.648346,0,0,74.990707,0,0,0,0,54.267685,18.038837,0.70416296,0.46878645,0.2301219,0.29583707,0.53121352,0.065715186,221.25479,147.29723,72.306519,92.954865,166.91243,20.648346,0.44444445,0.80000001,3.9879999,-3.9879999,0.12412237,0.14292878,0.60445142,0.31010193,0.22215347,0.39554858,0.68989807,0.17339513,189.92447,97.437019,69.802765,124.28519,216.77263,54.482422,5,1,3,0.12412237,0.14292878,0.2,1.49982,61.77034,22.750444,71.586647,0,37.829739,5.2434282,0,17.643185,0,149.03435,8.4761105,95.448868,61.77034,4.4107962,30.530437,0,17.643185,22.750444,133.30406,117.97,0.42433795,5.7548876,2.9647007,9.0516281,314.20966,420.74731,54.267685,0,0,0,176.11053,36.337833,81.401527,344.319,1236,55,142,0.2524341,0.17669842,0.0,2,0,1 699,O1C2C(OC(OC2)C)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(OC2)=O,Etoposide,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,I ,0,Rodgers,,,,6/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers,Positive,1,82.803375,0,0,2,4,12,0,12,0,74,3,15,42,25,110.51238,1.4934106,0,0,29,0,0,32,0,0,13,0,0,1.1944246,-2.7648318,-0.54594517,0.5486744,2.8345935,-2.9285936,-0.55429482,0.53095204,2.8155744,-2.5589368,-0.395872,0.75291157,3.0418901,53.184624,5,0.10416666,12,80,1,48,4,5,0.10416666,67,0,29.283363,23.128347,17.704224,18.919403,20.282427,13.777144,8.1912823,9.659833,10,10,0.82621723,16,0,-0.78698456,-0.42686015,0.053126842,3.1662984,-0.94859624,-0.39393038,0.072853506,3.2064514,-0.52788329,-0.21748017,0.13692473,3.3969946,30.643229,12.310002,5.3497944,26.68926,10.684064,4.6318636,6.7892799,13,3,0,2,1.6160001,-3.8203299,14.026952,0,1,36,0,7,7,3,7.6110001,-7.6160002,4.5877738,-4.5877738,0.058115941,0.084221847,75.587631,132.91139,61.912312,43.511089,30.972517,14.708499,0,74.392914,0,0,0,0,13.566921,45.836426,0.78701979,0.27117217,0.120396,0.2129802,0.72882783,0.0925842,388.31534,133.79626,59.403347,105.08437,359.60345,45.681019,0.5,1,7.6110001,-7.6160002,0.086585209,0.089285716,0.48719466,0.23317522,0.120396,0.51280534,0.76682478,0.39240935,240.3817,115.04858,59.403347,253.01801,378.35114,193.61465,8,1,7,0.086585209,0.089285716,0.40476191,1.4341,120.15523,7.7454643,121.78926,64.836632,18.378317,70.767738,4.4107962,70.572739,6.4686494,59.543156,13.84564,78.861656,120.15523,8.8215923,89.58091,0,70.572739,72.582092,104.09375,160.83,0.30489132,6.5849624,3.7000015,10.537218,493.39969,712.35742,33.59697,0,0,0,305.91266,74.937706,74.297729,588.56201,5464,83,242,0.14506502,0.31213698,0.4,1,1,1 700,O1C2C(OCC2O)C(O)C1,Isosorbide,,,,,,,,,,,,,,,,,,,,,0,1,Chen,2/2,Zhu Chen,Positive,1,20.43593,0,0,1,1,4,0,0,0,20,2,6,10,6,29.709505,1.4854753,0,0,6,0,0,10,0,0,4,0,0,2.0917706,-2.4500647,-0.50912064,0.60562521,2.8283286,-2.6623611,-0.59188211,0.47605786,2.6456821,-2.2628448,-0.40420508,0.67231679,3.0243387,14.76407,0,0,0,21,0,11,3,0,0,21,0,7.1378284,5.4345384,3.7236147,3.7236147,4.7876935,3.3816493,1.8164966,1.8164966,4,4,0.85440075,5,0,-0.80332702,-0.37588394,0.10441645,2.428787,-0.95670718,-0.48388416,-0.008209412,2.2997584,-0.52551031,-0.22805396,0.15194127,2.6172297,6.6942148,2.25,0.92561984,6.6942148,2.25,0.92561984,1.5061984,4,2,1,0,-1.482,0.23158,3.215126,0,1,9,1,2,0,0,2.48,-2.48,1.5109807,-1.5109807,0.13897562,0.25602731,0,64.025673,19.619715,0,20.648346,0,0,0,0,0,0,0,0,20.542593,0.67004043,0.16455621,0.16455621,0.32995954,0.83544379,0.16540334,83.645386,20.542593,20.542593,41.190937,104.29373,20.648346,0.40000001,0.66666669,2.48,-2.48,0.16129032,0.27419356,0.27334261,0.16455621,0.16455621,0.72665739,0.83544379,0.56210119,34.123089,20.542593,20.542593,90.713242,104.29373,70.170647,3,0,2,0.16129032,0.27419356,0,-1.4942,50.770454,0,47.874374,41.852516,0,0,0,0,0,0,3.1493599,21.999775,50.770454,0,25.874598,0,0,41.852516,0,58.919998,0.76016748,4.4594316,2.01001,6.3478599,124.83633,171.04619,5.0075121,0,0,0,77.951027,0,32.141354,146.142,104,12,54,0.20561823,0.0011272504,0.0,0,0,1 701,O1C2C(OCC2O)C(O[N+](=O)[O-])C1,Isosorbide mononitrate,,,1,Fourches,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,I ,0,Rodgers,,,,1/3,Fourches LiuZ_SIDER Rodgers,Negative,0,22.473137,1,1,0,0,3,0,0,0,22,1,4,13,7,38.55862,1.7526646,0,0,6,0,0,9,0,1,6,0,0,1.9457408,-2.4496288,-0.48620179,0.56320393,2.8328118,-2.6597459,-0.5771715,0.46954489,2.6511557,-2.2695596,-0.39749166,0.63217336,3.0259752,15.522863,2,0.14285715,0,23,1,14,3,2,0.14285715,22,0,9.4222851,6.6592832,3.7236147,3.7236147,6.1815405,3.9068751,1.8164966,1.8164966,4,4,0.97541147,7,0,-0.80594403,-0.35770282,0.068210222,2.4667532,-0.95301127,-0.47436219,-0.00850162,2.3395808,-0.54742968,-0.22558041,0.1767,2.6499209,9.5510206,3.6300001,1.7751479,8.7816219,3.3124778,1.6095561,2.2376099,7,1,1,0,-0.74900001,-0.86444998,3.7601392,0,1,9,1,2,2,0,3.1110001,-3.1110001,1.5213231,-1.5213231,0.16042846,0.2542873,0,64.025673,19.619715,0,19.554892,0,0,0,0,33.931049,5.9023595,0,0,12.775052,0.79250234,0.33764768,0.081991889,0.20749763,0.66235232,0.12550575,123.4788,52.608459,12.775052,32.329945,103.20028,19.554892,0.42857143,0.75,3.1110001,-3.1110001,0.33140469,0.21857923,0.21900626,0.33764768,0.33764768,0.78099376,0.66235232,0.44334608,34.123089,52.608459,52.608459,121.68565,103.20028,69.077194,4,1,2,0.33140469,0.21857923,0.23076923,-1.2782,25.385227,9.6999483,59.093136,92.787521,0,0,0,0,0,0,3.73542,42.918488,25.385227,50.935009,25.874598,0,0,41.852516,0,93.739998,0.64772749,4.8073549,2.5815554,7.0874076,155.80875,195.95729,5.0075121,0,0,0,87.181747,39.833408,18.574432,191.13899,239,16,68,0.11469536,0.012580821,0.0,0,0,0 702,O1C2C(OCC2O[N+](=O)[O-])C(O[N+](=O)[O-])C1,Isosorbide dinitrate,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,1/5,Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,24.510344,1,0,0,1,2,0,0,0,24,0,2,16,8,44.529324,1.8553885,0,0,6,0,0,8,0,2,8,0,0,1.9029239,-2.4410644,-0.32198665,0.24995112,2.8370914,-2.656944,-0.23969822,0.29416025,2.6564186,-2.2742076,-0.127215,0.47585717,3.0275896,16.281656,4,0.23529412,0,25,2,17,2,4,0.23529412,23,0,11.706742,7.884028,3.7236147,3.7236147,7.5753875,4.4321008,1.8164966,1.8164966,4,4,1.0691253,9,0,-0.80855536,-0.35602424,-0.043775495,2.5027695,-0.94651091,-0.31797934,0.011750169,2.3773525,-0.54894364,-0.15947287,0.1767,2.6813769,12.456747,5.1041665,2.8311112,10.870436,4.4109182,2.4287155,2.9967875,10,0,1,0,-0.016000001,-1.96048,4.2602491,0,1,9,1,2,4,1,3.7420001,-3.7420001,1.5316651,-1.5316651,0.15934524,0.24243268,0,64.025673,19.619715,0,18.461439,0,0,0,0,67.862099,11.804719,0,0,5.0075121,0.87435055,0.45333442,0.026809515,0.12564947,0.54666555,0.098839946,163.31221,84.674324,5.0075121,23.468952,102.10683,18.461439,0.44444445,0.80000001,3.7420001,-3.7420001,0.2755211,0.14965259,0.1826902,0.45333442,0.45333442,0.8173098,0.54666555,0.36397538,34.123089,84.674324,84.674324,152.65807,102.10683,67.983742,5,1,2,0.2755211,0.14965259,0.375,-1.0622,0,19.399897,70.311897,143.72253,0,0,0,0,0,0,4.3214798,63.8372,0,101.87002,25.874598,0,0,41.852516,0,128.56,0.56510133,5.0874629,2.9319661,7.6815424,186.78116,220.86841,5.0075121,0,0,0,96.412468,79.666817,5.0075121,236.136,449,20,82,0.21427853,0.0084767425,0.0,0,0,0 703,O1C2C3(c4c1c(O)ccc4CC(N(CC1CCC1)CC)C3(O)CCC2O)C,Nalbuphine ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,63.698582,0,0,2,3,5,0,6,0,58,3,8,27,22,80.075317,1.3806089,0,0,22,0,0,31,0,1,4,0,0,1.5382729,-2.8913488,-0.55318141,0.58915544,2.9162126,-2.9724967,-0.47042015,0.6745593,2.8867505,-2.6443062,-0.43411833,0.70654839,3.1506617,37.785416,4,0.12903225,6,62,0,31,6,4,0.12903225,56,0,18.974327,16.318058,14.120955,14.68987,12.897033,10.562716,8.5268221,9.2760048,5,5,0.7206347,11,0,-0.85921514,-0.38994211,0.036002439,3.2526443,-0.96583277,-0.34397876,0.047593895,3.2649283,-0.58731681,-0.23166814,0.1473254,3.4847612,18.992716,6.5,2.4615386,17.353994,5.9177055,2.2350142,3.8035493,5,3,1,0,2.75,-3.03371,10.189025,0,1,22,1,5,4,1,3.652,-3.6530001,2.2231522,-2.2231522,0.097798854,0.17505866,118.70755,21.966473,21.821968,0,30.972517,0,0,73.370872,58.451572,0,0,0,0,25.806377,0.83828163,0.44896048,0.073502056,0.16171838,0.55103952,0.088216327,294.31845,157.62883,25.806377,56.778896,193.46851,30.972517,0.45454547,0.83333331,3.652,-3.6530001,0.12322015,0.22173557,0.72623158,0.155892,0.073502056,0.27376842,0.84410799,0.20026636,254.97797,54.733265,25.806377,96.119362,296.36407,70.312988,6,0,5,0.12322015,0.22173557,0.037037037,2.34337,87.155563,3.1243138,16.919268,36.879158,10.781946,18.868406,0,35.286369,94.342026,77.138885,10.21454,0,90.279884,4.4107962,33.777275,0,148.4968,36.879158,66.652031,73.160004,0.41972107,5.9541965,3.0945175,9.2664042,351.09732,518.28339,2.503756,0,0,0,273.04312,0,43.204517,373.49298,1530,59,162,0.33634314,0.078205615,0.2,0,0,0 704,O1C2C3N(C(CC(OC(=O)C(CO)c4ccccc4)C3)C12)C,Scopolamine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,48.230652,0,0,2,3,4,0,6,0,43,1,5,22,16,63.603851,1.4791594,0,0,17,0,0,21,0,1,4,0,0,1.343833,-2.754848,-0.59196448,0.62115419,2.9560156,-2.8283598,-0.56002384,0.60254568,2.8439181,-2.5054164,-0.49196914,0.76305753,3.1882019,29.727346,4,0.16,6,46,1,25,4,5,0.2,39,0,15.26722,12.591346,10.472174,11.275657,10.685872,7.9244695,5.5292754,6.5244045,5,5,0.74934781,11,0,-0.84710985,-0.38982841,0.078656815,2.8152192,-0.96741933,-0.36579266,0.090167448,2.7811625,-0.52237231,-0.24366237,0.1894234,3.0371625,15.5232,6.1358657,2.6063101,13.281904,5.2086859,2.1998484,3.1446028,5,1,1,0,1.326,-2.3906901,8.132266,1,1,17,1,4,4,0,3.773,-3.7739999,1.98905,-1.98905,0.13680626,0.19803701,48.945782,62.510082,9.8098574,0,10.324173,14.708499,0,42.849854,61.274521,0,0,0,13.566921,12.775052,0.81437433,0.471398,0.095178209,0.18562569,0.528602,0.090447478,225.39009,130.46635,26.341974,51.374645,146.29839,25.032671,0.45454547,0.83333331,3.773,-3.7739999,0.17466207,0.21462639,0.63593096,0.35999849,0.095178209,0.36406904,0.64000148,0.26889083,176.00327,99.634888,26.341974,100.76147,177.12985,74.419502,6,1,4,0.17466207,0.21462639,1,0.9181,25.385227,10.869778,73.23188,20.926258,3.185575,32.897186,4.4107962,88.215919,37.736813,0,7.9382801,45.861992,28.509541,0,34.966255,0,125.95274,28.671722,32.897186,62.299999,0.47938794,5.643856,3.267499,8.6151428,276.76474,404.82938,16.070677,0,0,0,209.80914,17.212255,29.637598,303.358,1081,35,124,0.079535253,0.057979207,0.0,0,0,0 705,O1C2C3N(CC2)CC=C3COC(=O)[C@@](O)(C)[C@@](O)(C)C(C)C1=O,Monocrotaline,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,49.408237,0,0,2,3,5,0,0,0,46,2,7,23,14,70.53215,1.5333076,0,0,16,0,0,23,0,1,6,0,0,1.9078432,-2.6727569,-0.24330878,0.36415142,2.8038132,-2.8134861,-0.37924111,0.15585628,2.7132332,-2.4715848,-0.1326396,0.44508728,3.043431,32.871761,0,0,0,48,3,25,4,0,0,45,0,16.991199,13.612462,10.637828,10.999636,10.658721,7.914176,5.2354341,5.6294456,5,3,0.78249264,8,0,-0.85085839,-0.40879625,-0.024955584,2.947161,-0.97201574,-0.38374588,-0.037,2.8865883,-0.52934754,-0.17242962,0.053315371,3.1634605,17.811199,6.0637498,2.8061225,15.830972,5.3592491,2.4695215,3.6887877,7,2,1,0,0.021,-1.8015,8.0494776,0,1,18,1,2,7,0,4.7340002,-4.7340002,2.4066799,-2.4066799,0.12341531,0.15984911,94.630829,44.329113,0,0,20.648346,29.416998,0,48.405209,31.002581,0,0,0,27.133842,20.542593,0.69079775,0.40202594,0.15082252,0.30920228,0.59797406,0.15837975,218.36772,127.08422,47.676434,97.741776,189.02528,50.065342,0.375,0.60000002,4.7340002,-4.7340002,0.13920574,0.17110266,0.48880988,0.19657706,0.19657706,0.51119012,0.80342293,0.31461304,154.51746,62.139877,62.139877,161.59206,253.96964,99.452179,5,1,3,0.13920574,0.17110266,1,-0.3926,50.770454,18.615242,80.174828,57.805416,4.4107962,3.185575,0,17.643185,18.868406,99.978043,7.93116,69.724205,53.894768,4.4107962,13.636193,0,36.511589,73.296341,99.978043,96.300003,0.45137304,5.643856,2.8231215,8.8177862,316.1095,415.80072,27.133842,0,0,0,202.07498,34.424511,54.267685,325.36099,993,46,130,0.21775936,0.063650422,0.0,0,0,1 706,O1C2CC(O)[C@@]3(C([C@]2(OC(=O)C)C1)C(OC(=O)c1ccccc1)[C@]1(O)CC(OC(=O)C(O)C(NC(=O)c2ccccc2)c2ccccc2)C(=C(C(OC(=O)C)C3=O)C1(C)C)C)C,Paclitaxel,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,4/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers,Positive,1,129.05444,0,0,4,6,10,0,18,0,113,4,14,62,41,167.01788,1.4780344,0,0,47,0,0,51,0,1,14,0,0,1.309388,-2.9164069,-0.58429676,0.62234348,2.9879768,-3.0345902,-0.53807992,0.66602993,2.8867457,-2.7050643,-0.42363659,0.75717449,3.1942425,71.741554,10,0.14705883,18,119,7,68,5,15,0.22058824,94,0,44.940216,35.23275,28.900377,31.697577,29.272289,20.472851,15.71732,19.217451,11,8,0.77067614,19,0,-0.84273571,-0.40794551,0.077839978,3.6260414,-1.1309556,-0.32787037,0.13287891,3.590471,-0.57558692,-0.21605732,0.18592373,3.8420043,49.8923,19.918367,9.3153811,39.549507,15.726107,7.3345623,10.03161,15,4,0,2,4.335,-8.43188,22.303417,0,1,38,0,7,10,3,11.35,-11.35,5.8403039,-5.8403039,0.050367586,0.066901647,157.41895,135.1813,9.8098574,21.982462,30.972517,71.783531,0,93.140587,172.2993,0,0,0,83.905281,33.454536,0.72823471,0.47262239,0.14489791,0.27176532,0.52737761,0.12686741,589.83246,382.79971,117.35982,220.11586,427.14862,102.75604,0.47368422,0.89999998,11.35,-11.35,0.058061674,0.064317182,0.64301759,0.38003534,0.15035143,0.35698241,0.61996466,0.20663098,520.81104,307.80899,121.77689,289.1373,502.13931,167.3604,10,1,7,0.058061674,0.064317182,0.54838711,3.8311999,94.166428,41.928249,189.26019,20.926258,61.691952,6.37115,0,264.64777,41.718781,199.95609,21.780109,198.17274,76.155678,22.421547,58.721741,0,302.38458,62.854511,199.95609,221.28999,0.2206921,7.0874629,3.9654253,11.68011,809.9483,1108.0115,83.905281,0,0,5.6825762,537.95551,90.257072,130.28862,853.91797,14767,129,346,0.078848876,0.89307988,0.6,4,4,1 707,O1C2CC(O)[C@@]3(C([C@]2(OC(=O)C)C1)C(OC(=O)c1ccccc1)[C@]1(O)CC(OC(=O)C(O)C(NC(OC(C)(C)C)=O)c2ccccc2)C(=C(C(O)C3=O)C1(C)C)C)C,Docetaxel,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,6,1,,,,,,,,,,,1,1,Chen,4/6,zHU fOURCHES LiuR LiuZ_SIDER Rodgers Chen,Positive,1,123.34803,0,0,4,6,10,0,12,0,111,5,15,58,38,163.96802,1.4771894,0,0,43,0,0,53,0,1,14,0,0,1.4157093,-2.9166036,-0.51576895,0.57845145,2.9872935,-3.034863,-0.49814415,0.59061283,2.8859577,-2.7050157,-0.38783625,0.70871884,3.1937029,72.969971,8,0.12698413,12,116,6,63,5,14,0.22222222,98,0,42.749985,33.884964,27.513626,29.507343,26.990416,19.334663,14.556637,16.990271,11,8,0.76997685,18,0,-0.84273791,-0.39880934,0.064149566,3.5931556,-1.1308191,-0.3353633,0.059928458,3.5558939,-0.57559013,-0.21613628,0.15767086,3.807497,47.478458,17.8752,8.8000002,39.324661,14.754313,7.2463536,10.003592,15,5,0,2,3.5799999,-7.1043601,20.716845,0,1,32,0,6,9,3,10.71,-10.71,5.7235956,-5.7235956,0.063197553,0.068265818,162.05504,113.85438,9.8098574,21.982462,41.296692,44.125496,19.199511,124.87382,135.53459,0,0,13.566921,56.771439,41.222076,0.72436023,0.47427323,0.14224344,0.27563977,0.52572674,0.13339631,568.11011,371.96884,111.56044,216.18213,412.32343,104.6217,0.5,1,10.71,-10.71,0.072829135,0.068160601,0.63635552,0.30694565,0.14787538,0.36364451,0.69305438,0.21576913,499.08868,240.73509,115.97752,285.20358,543.55719,169.22606,9,1,6,0.072829135,0.068160601,0.51724136,3.3550999,119.55166,36.240639,165.39798,20.926258,34.644161,6.37115,0,176.43184,41.718781,290.47034,20.37154,174.31052,101.54091,22.421547,55.536163,0,214.16866,57.166897,266.60812,224.45,0.23050116,6.9772801,3.9449027,11.479533,784.2923,1049.2394,70.338364,0,0,5.6825762,515.52136,81.798553,130.28862,807.88995,12587,121,326,0.26348501,0.88849092,0.7,4,4,1 708,O1C2O[C@@]3(OO[C@]24C(CCC(C4CC3)C)C(C)C1=O)C,Artemisinin,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,2/2,Zhu LiuR,Positive,1,45.079445,0,0,1,1,4,0,0,0,42,0,4,20,12,58.156837,1.3846866,0,0,15,0,0,22,0,0,5,0,0,1.8182865,-2.8763011,-0.46847317,0.48142555,2.9546874,-2.9138391,-0.40296918,0.52481794,2.9398463,-2.6583734,-0.33618459,0.60764611,3.1623287,30.756554,0,0,0,45,1,23,3,0,0,44,0,14.120955,12.25642,10.215178,10.292529,9.4617796,7.713058,6.0543661,6.0990243,7,5,0.76930565,7,0,-0.79150105,-0.38651478,-0.01928976,3.1303203,-0.89714968,-0.31035468,-0.0025050661,3.1423492,-0.53425395,-0.21040775,0.10722204,3.3267074,13.648394,4.2631578,1.6952908,13.022482,4.0571489,1.6103241,2.6417074,5,0,1,0,3.582,-3.4716799,7.0486565,0,1,19,1,4,1,0,2.1199999,-2.1199999,1.578668,-1.578668,0.169572,0.19891214,98.274422,4.2653861,0,0,12.263453,14.708499,0,44.851616,37.495354,0,7.2334704,7.2334704,16.070677,2.503756,0.78448415,0.47116494,0.10538135,0.21551585,0.52883506,0.1101345,192.12025,115.38834,25.807903,52.779854,129.51176,26.971952,0.42857143,0.75,2.1199999,-2.1199999,0.31084907,0.26886791,0.75494772,0.13491777,0.13491777,0.24505226,0.86508226,0.1101345,184.88678,33.041374,33.041374,60.013325,211.85873,26.971952,4,1,4,0.31084907,0.26886791,0.1,2.3949001,0,7.7454643,81.819725,0,17.643185,0,0,0,75.473625,99.978043,6.8046999,73.293228,0,17.643185,8.5265026,0,75.473625,7.7454643,99.978043,53.990002,0.51481563,5.523562,2.5399911,8.4195395,244.9001,367.00107,30.537619,0,0,0,160.29349,33.029301,30.537619,282.336,627,48,122,0.19164696,0.14903198,0.2,0,0,1 709,O1C2[C@]34C(C(N(CC3)C)Cc3c4c1c(O)cc3)CCC2=O,Hydromorphone,,,,,,,,LiuZ_PLOS_SIDER,5,1,,,,,,,,,,,,,,1/3,Zhu LiuZ_SIDER Rodgers,Negative,0,46.095066,0,0,1,1,4,0,6,0,40,1,5,21,16,57.924744,1.4481187,0,0,17,0,0,19,0,1,3,0,0,1.6570582,-2.8937328,-0.59974325,0.48542398,2.9096458,-2.9460886,-0.5496546,0.55955631,2.888674,-2.6389086,-0.38327968,0.66866452,3.1605592,25.624933,0,0,6,44,1,25,2,0,0,37,0,14.353006,12.133209,10.422285,11.068549,10.125864,7.8763967,5.9871993,6.8357353,4,3,0.75036567,8,0,-0.85676515,-0.41797093,0.013569923,3.0906014,-0.96097636,-0.34293458,0.042172551,3.1178691,-0.52156812,-0.24989903,0.18643849,3.3346417,13.44,4.2950625,1.4876033,11.409105,3.6143436,1.2434661,1.9636393,4,1,1,0,1.293,-2.0788801,7.7114086,0,1,22,1,5,0,1,2.862,-2.8629999,1.5149006,-1.5149006,0.14352213,0.23583181,75.828064,12.796158,21.821968,8.458519,10.324173,0,0,79.20694,12.254904,0,0,0,13.566921,10.271297,0.86029303,0.47151908,0.09748628,0.13970694,0.52848095,0.042220656,210.36655,115.30006,23.838217,34.162392,129.22888,10.324173,0.5,1,2.862,-2.8629999,0.1572327,0.28292,0.64379346,0.21578266,0.09748628,0.35620657,0.78421736,0.25872028,157.42613,52.765106,23.838217,87.102814,191.76384,63.264595,4,1,5,0.1572327,0.28292,0,1.63027,36.385113,8.8119249,34.312836,18.439579,10.781946,51.765594,0,35.286369,56.605217,10.486856,7.6670799,23.862217,39.50943,4.4107962,27.308624,0,110.75999,24.12719,32.897186,49.77,0.51002371,5.643856,2.6104989,8.557476,244.52895,380.27191,16.070677,0,0,0,187.75066,8.458519,29.637598,285.34299,712,49,132,0.11749817,0.038319588,0.0,0,0,0 710,O1C2[C@]34CCN(C(Cc5c3c1c(O)cc5)[C@]4(O)CCC2=C)CC1CC1,Nalmefene,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/4,Zhu LiuZ_Pfizer Ekins Rodgers,Negative,0,57.135826,0,0,2,2,4,0,6,0,50,2,6,25,21,69.102852,1.3820571,0,0,21,0,0,25,0,1,3,0,0,1.4639477,-2.8991628,-0.51263618,0.65398532,2.9324865,-2.9872489,-0.44139344,0.71056569,2.9077024,-2.6502302,-0.3772735,0.81821322,3.179667,31.226175,2,0.06666667,6,55,1,30,3,2,0.06666667,48,0,16.974327,14.500602,12.750712,13.68987,12.043479,9.705164,7.9274693,8.9998016,4,2,0.72913003,10,0,-0.84955955,-0.39209101,0.064157441,3.2225542,-0.96140814,-0.33216342,0.1033076,3.2457149,-0.52177727,-0.22371474,0.18933949,3.464771,16,5.0784001,1.7704618,14.034213,4.4289069,1.5373912,2.486249,4,2,1,0,2.3429999,-2.6031899,9.3216534,0,1,26,1,6,2,1,4.1430001,-4.1440001,1.8448282,-1.8448282,0.11785474,0.20924616,108.5161,26.231859,16.917038,0,20.648346,0,0,68.87986,34.556171,0,0,0,0,18.038837,0.86831611,0.41347769,0.06140082,0.13168392,0.58652228,0.0702831,255.10103,121.47487,18.038837,38.687183,172.31334,20.648346,0.5,1,4.1430001,-4.1440001,0.10861694,0.19546331,0.66767716,0.3025246,0.1448276,0.33232284,0.69747543,0.18749522,196.15569,88.878159,42.548645,97.63253,204.91005,55.083885,5,0,6,0.10861694,0.19546331,0,2.51247,61.77034,3.1243138,10.450618,36.879158,10.781946,22.05398,0,35.286369,94.342026,42.58765,9.3930597,0,64.894653,4.4107962,30.4942,0,148.4968,36.879158,32.100792,52.93,0.45618612,5.9068904,2.9469283,9.0436964,293.78821,465.53421,2.503756,0,0,0,237.38469,0,29.637598,339.435,1189,59,160,0.059072595,0.11539043,0.3,0,0,0 711,O1C2[C@]34CCN(C(Cc5c3c1c(O)cc5)[C@]4(O)CCC2=O)CC1CC1,Naltrexone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,1,Ekins,,,,1,1,Chen,4/7,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers Chen,Positive,1,54.844238,0,0,2,2,5,0,6,0,48,2,7,25,19,69.59771,1.4499524,0,0,20,0,0,23,0,1,4,0,0,1.4639477,-2.8909783,-0.57663077,0.64851528,2.9412332,-2.994962,-0.5060091,0.69153374,2.9016869,-2.6466002,-0.41636682,0.80216753,3.181752,29.997761,2,0.06666667,6,53,1,30,3,2,0.06666667,46,0,16.974327,14.201743,12.043606,12.68987,12.043479,9.5557346,7.573916,8.422452,4,2,0.76175362,10,0,-0.84926021,-0.42015308,0.043012246,3.2018065,-0.96423674,-0.35835344,0.074897088,3.2016947,-0.52135098,-0.24363609,0.2058091,3.4386008,16,5.0784001,1.7704618,13.962008,4.4050994,1.5288608,2.4601614,5,2,1,0,1.318,-2.42872,9.0238276,0,1,25,1,6,2,1,4.1370001,-4.138,1.9625125,-1.9625125,0.11078745,0.19669704,117.21741,12.796158,21.821968,8.458519,20.648346,0,0,57.970009,12.254904,0,0,0,13.566921,18.038837,0.81520838,0.36011446,0.11177075,0.18479165,0.63988554,0.073020905,230.51897,101.83067,31.605757,52.254105,180.9424,20.648346,0.5,1,4.1370001,-4.138,0.10877448,0.19574673,0.66351759,0.27561066,0.11177075,0.33648241,0.72438937,0.22471166,187.62491,77.935272,31.605757,95.148163,204.8378,63.542404,5,1,6,0.10877448,0.19574673,0,1.52537,61.77034,8.8119249,34.312836,36.879158,10.781946,18.868406,0,35.286369,94.342026,10.486856,8.9797602,23.862217,64.894653,4.4107962,27.308624,0,148.4968,42.566769,0,70,0.45618612,5.9068904,2.9469283,9.0436964,282.77307,448.18558,16.070677,0,0,0,205.7677,8.458519,43.204517,341.40698,1189,59,160,0.10818584,0.063642852,0.0,0,0,1 712,O1C2[C@]34CCN(C(Cc5c3c1c(O)cc5)[C@]4(O)CCC2=O)CC=C,Naloxone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,51.750652,0,0,2,2,5,0,6,0,45,2,7,24,18,66.184097,1.4707578,0,0,19,0,0,21,0,1,4,0,0,1.6421607,-2.8877058,-0.67042524,0.67637569,2.9336452,-2.992213,-0.61145771,0.71460819,2.8624866,-2.6441195,-0.45872861,0.85650313,3.1708486,27.811346,2,0.071428575,6,49,2,28,3,2,0.071428575,41,0,16.689871,13.494637,11.336499,12.405413,11.525841,8.6474857,6.6656675,7.9048138,4,2,0.7582615,10,0,-0.84550279,-0.43450537,0.051996414,3.1587508,-0.96350193,-0.35918429,0.074956022,3.157371,-0.52116382,-0.23198815,0.22371185,3.3984733,16.193878,5.2608695,1.8069333,13.560033,4.369215,1.4918379,2.4686124,5,2,1,0,1.161,-2.2962401,8.7209644,0,1,23,1,5,2,1,4.1300001,-4.131,2.0120325,-2.0120325,0.10806075,0.19185586,95.89048,25.592316,21.821968,8.458519,20.648346,0,0,40.567383,24.509808,22.301268,0,0,13.566921,18.038837,0.82067657,0.40832502,0.10846331,0.17932343,0.59167498,0.070860125,239.14174,118.98421,31.605757,52.254105,172.41164,20.648346,0.5,1,4.1300001,-4.131,0.10895884,0.19607843,0.5548861,0.32632181,0.22705172,0.44511387,0.67367822,0.21806215,161.69151,95.088814,66.161926,129.70433,196.30702,63.542404,5,1,5,0.10895884,0.19607843,0,1.30137,61.77034,8.8119249,34.312836,36.879158,6.37115,18.868406,0,52.929554,56.605217,42.58765,8.7270603,23.862217,64.894653,0,27.308624,0,128.40317,42.566769,32.100792,70,0.46012789,5.8073549,2.8562629,8.9328985,291.39584,431.75076,16.070677,0,0,0,217.15912,8.458519,43.204517,327.38,1047,58,148,0.23936893,0.063553691,0.0,0,0,0 713,O1C2[C@]34CCN(C(Cc5c3c1c(O)cc5)[C@]4(O)CCC2O)CC1CCC1,Nalbuphine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,59.271412,0,0,2,2,5,0,6,0,53,3,8,26,21,74.959152,1.4143237,0,0,21,0,0,27,0,1,4,0,0,1.4283216,-2.9299047,-0.55376059,0.62525022,2.9522915,-3.0167453,-0.55201942,0.67485303,2.9057002,-2.6833136,-0.43667322,0.79182279,3.1895301,33.41259,2,0.064516127,6,58,0,31,3,2,0.064516127,52,0,17.681435,15.025166,12.828063,13.396976,12.543479,10.209162,8.1732693,8.922452,5,3,0.74475241,11,0,-0.85926801,-0.39337182,0.073173441,3.2679214,-0.96437573,-0.35732508,0.098877966,3.274127,-0.58726424,-0.23203963,0.16071898,3.5008841,16.90947,5.5363321,1.9702559,15.394655,5.0206299,1.7817254,2.9727256,5,3,1,0,1.9859999,-2.7298999,9.5362921,0,1,26,1,6,2,1,3.652,-3.6530001,2.1416028,-2.1416028,0.10152292,0.18172462,114.83833,21.966473,21.821968,0,30.972517,0,0,68.87986,20.956217,0,0,0,0,25.806377,0.81398714,0.37885532,0.084544063,0.18601288,0.62114471,0.10146882,248.46284,115.64246,25.806377,56.778896,189.59929,30.972517,0.45454547,0.83333331,3.652,-3.6530001,0.12322015,0.22173557,0.68510413,0.1793112,0.084544063,0.31489587,0.82068878,0.23035181,209.12238,54.733265,25.806377,96.119362,250.50848,70.312988,6,0,6,0.12322015,0.22173557,0.03846154,1.70727,87.155563,3.1243138,16.919268,36.879158,10.781946,18.868406,0,35.286369,113.21043,10.486856,9.54144,0,90.279884,4.4107962,33.777275,0,167.3652,36.879158,0,73.160004,0.44217172,5.9541965,3.0567255,9.1470051,305.24176,479.95813,2.503756,0,0,0,230.03471,0,43.204517,357.44998,1356,60,164,0.16628522,0.06356433,0.1,0,0,0 714,O1C2[C@]34CCN(C(Cc5c3c1c(OC)cc5)[C@]4(O)CCC2=O)C,Oxycodone hydrochloride,,,0,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu Fourches LiuZ_SIDER,Negative,0,49.990654,0,0,2,2,5,0,6,0,44,1,6,23,17,64.917679,1.4754018,0,0,18,0,0,21,0,1,4,0,0,1.6796846,-2.8864448,-0.50404721,0.41877177,2.9324799,-2.9906743,-0.45522839,0.44883314,2.8616328,-2.6431296,-0.29630765,0.66184747,3.1694734,29.727346,1,0.037037037,6,48,1,27,2,1,0.037037037,41,0,15.982763,13.464108,11.344935,11.991199,11.025841,8.3507404,5.8491707,6.6977072,4,2,0.75926214,9,0,-0.85216951,-0.4064793,-0.019796554,3.1418266,-0.9635694,-0.37440521,0.010047689,3.1402807,-0.52123368,-0.19308698,0.14083685,3.380399,15.270233,4.791111,1.6070124,13.159409,4.0993528,1.3675414,2.3454375,5,1,1,0,0.76300001,-2.2123401,8.3358603,0,1,22,1,5,1,1,3.372,-3.3740001,1.8402625,-1.8402625,0.11425903,0.20976385,98.768875,25.592316,21.821968,8.458519,10.324173,0,0,76.998398,12.254904,0,0,0,13.566921,12.775052,0.86931139,0.41201457,0.093890317,0.13068862,0.5879854,0.036798302,243.89497,115.59528,26.341974,36.666145,164.96585,10.324173,0.44444445,0.80000001,3.372,-3.3740001,0.13285884,0.24007113,0.59151781,0.19699401,0.093890317,0.40848219,0.80300599,0.31459188,165.95689,55.26886,26.341974,114.60423,225.29227,88.262253,5,1,5,0.13285884,0.24007113,0.043478262,1.04817,47.385002,8.8119249,34.312836,18.439579,6.37115,87.14946,0,35.286369,56.605217,10.486856,8.3017797,23.862217,50.509315,0,27.308624,0,110.75999,24.12719,68.281059,59,0.47555268,5.7548876,2.7195027,8.8216581,280.56113,415.36246,18.574432,0,0,0,221.20055,8.458519,32.141354,315.36899,907,57,144,0.34493184,0.25472501,0.0,0,0,0 715,O1C=C(C(=O)c2c1cccc2)c1ccccc1,Isoflavone,,,0,Fourches,,,,,,,,,,,,,,,,,,,,0/1,Fourches,Negative,0,34.671928,0,0,1,1,1,0,12,0,27,0,1,17,14,34.559322,1.2799749,0,0,15,0,0,10,0,0,2,0,0,1.6666342,-2.2825744,-0.62526232,0.66132605,2.3097639,-2.1984487,-0.51744759,0.77413917,2.4241378,-1.9537634,-0.45478556,0.83526146,2.6379089,13.80607,1,0.052631579,12,29,2,19,1,1,0.052631579,15,0,11.664926,9.0899992,8.2735023,9.957819,8.3601732,5.4206595,4.7767091,6.8745747,0,0,0.71882874,9,0,-0.75703573,-0.41252431,0.068074554,2.3326535,-0.78081262,-0.28120488,0.15765557,2.4664369,-0.40631142,-0.21014917,0.18436925,2.6443887,12.055402,5.3254437,2.4197531,7.9409904,3.406234,1.5115319,1.5911101,2,0,1,0,2.767,-4.2592802,6.6337614,0,1,17,1,3,1,0,2.165,-2.1659999,1.1050906,-1.1050906,0.17925175,0.28543895,0,74.03434,0,8.458519,0,0,0,26.718348,85.784325,0,0,0,13.566921,2.503756,0.92385954,0.6091612,0.076140448,0.076140448,0.39083877,0,194.99554,128.57335,16.070677,16.070677,82.492859,0,0.44444445,0.80000001,2.165,-2.1659999,0.21662818,0.2631579,0.89564675,0.69683456,0.064278029,0.10435323,0.30316544,0.040075194,189.04077,147.07823,13.566921,22.02544,63.98798,8.458519,5,0,3,0.21662818,0.2631579,1,3.3027999,10.999887,5.6876111,0,0,30.233366,0,0,181.67528,0,5.2434282,6.5819502,23.862217,10.999887,0,11.614578,3.185575,178.4897,5.6876111,0,26.299999,0.56150466,5.2479277,2.8674781,7.880342,211.06621,309.1738,13.566921,0,0,0,179.41907,10.962276,13.566921,222.243,494,27,90,0.67750889,0.15584387,0.0,0,0,0 716,O1CC(=CC1=O)[C@H]1CC[C@]2(O)[C@H]3[C@@H](C[C@@H](O)[C@]12C)[C@@]1([C@@H](C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](OC)[C@@H](O)C5)[C@@H](O)C4)[C@@H](O)C2)CC1)CC3)C,Metildigoxin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,129.15634,0,0,3,5,13,0,0,0,122,5,18,56,38,166.83965,1.3675381,0,0,42,0,0,66,0,0,14,0,0,0.82814282,-2.9918089,-0.47599113,0.5801177,3.0046449,-2.9609215,-0.51797265,0.47243866,3.0420964,-2.7460811,-0.3818146,0.6509527,3.2458844,88.43766,8,0.12698413,0,129,2,63,4,8,0.12698413,127,0,39.896248,33.865238,27.954937,28.239393,26.548756,21.326626,15.900922,16.23942,21,0,0.75572932,29,0,-0.80402517,-0.37705034,0.080312409,3.5960584,-0.92993301,-0.35971531,-0.0081071965,3.6348829,-0.54082054,-0.21884745,0.13968801,3.8080893,42.680775,16.363636,7.5577288,41.397903,15.862828,7.3235812,11.726569,14,5,0,2,3.9360001,-6.0159302,19.962336,0,1,43,0,8,14,4,8.7320004,-8.7320004,5.5935259,-5.5935259,0.051294781,0.069924101,238.23732,139.49844,14.714787,33.464725,51.620865,14.708499,0,128.06207,37.495354,0,0,0,13.566921,58.867752,0.8099739,0.3259109,0.099193409,0.19002609,0.67408913,0.09083268,591.47272,237.99211,72.434669,138.76404,492.24466,66.329361,0.48275861,0.93333334,8.7320004,-8.7320004,0.080852039,0.077874482,0.6325295,0.11899992,0.10221782,0.3674705,0.8810001,0.26525268,461.89627,86.898117,74.643211,268.34045,643.33862,193.69725,15,1,8,0.080852039,0.077874482,0.5714286,2.8722,126.92613,7.7454643,208.59596,20.926258,17.643185,38.569443,0,17.643185,207.55246,166.63008,19.740101,111.86132,126.92613,17.643185,99.920227,0,225.19565,28.671722,202.01395,192.06,0.24311033,6.9772801,4.5622025,11.269758,730.23676,1051.9323,31.093214,0,0,0,498.54749,61.337753,98.927818,794.97595,15801,115,324,0.17692152,0.58006698,0.1,4,4,0 717,O1CC(=CC1=O)[C@H]1CC[C@]2(O)[C@H]3[C@H](CC[C@]12C)[C@@]1([C@@H](C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)C5)[C@@H](O)C4)[C@@H](O)C2)CC1)CC3)C,Digitoxin,0,Zhu Calibration,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,125.26075,0,0,4,6,12,0,0,0,118,5,17,54,37,160.38654,1.3592079,0,0,41,0,0,64,0,0,13,0,0,0.82177591,-2.9947419,-0.4623861,0.57679433,2.9952967,-2.9397373,-0.51823902,0.47132456,3.055923,-2.7450581,-0.3749902,0.64450908,3.2432165,84.335251,7,0.1147541,0,125,2,61,4,7,0.1147541,123,0,38.318897,32.586746,27.084694,27.36915,25.590031,20.839304,16.057552,16.396051,20,0,0.75228035,28,0,-0.80588126,-0.36461151,0.079558909,3.5776229,-0.93971145,-0.36621699,-0.0082860654,3.6333084,-0.54112458,-0.21774244,0.13677825,3.7919695,40.764847,15.550347,7.3474345,39.494095,15.056435,7.1110849,11.011856,13,5,0,2,4.3390002,-6.3885102,19.330442,0,1,43,0,8,13,4,8.1719999,-8.1719999,5.2925048,-5.2925048,0.054212268,0.073496327,221.77045,117.53197,14.714787,33.464725,51.620865,14.708499,0,136.7634,37.495354,0,0,0,13.566921,56.363995,0.80478495,0.34984145,0.10018742,0.19521503,0.65015852,0.095027611,561.74066,244.18967,69.930916,136.26028,453.81128,66.329361,0.5,1,8.1719999,-8.1719999,0.086392559,0.083210967,0.66198593,0.12090866,0.10335151,0.33801404,0.87909132,0.23466253,462.06683,84.394356,72.139458,235.93413,613.60657,163.79466,14,1,8,0.086392559,0.083210967,0.57407409,3.2472999,126.92613,7.7454643,191.12743,20.926258,17.643185,3.185575,0,17.643185,226.42087,166.63008,19.122101,100.86143,126.92613,17.643185,93.451576,0,244.06406,28.671722,166.63008,182.83,0.25065741,6.9307375,4.5317011,11.164624,698.00098,1016.8416,28.589458,0,0,0,470.23904,61.337753,96.424065,764.94995,14382,109,314,0.24433377,0.54401416,1.0,3,4,0 718,O1CC(Cc2n(cnc2)C)C(CC)C1=O,Pilocarpine ,,,0,Fourches,,,,LiuZ_PLOS_SIDER,4,1,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/5,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,33.832687,1,1,0,0,2,0,5,0,31,0,2,15,9,47.526337,1.5331076,0,0,11,0,0,16,0,2,2,0,0,1.8878136,-2.6246684,-0.38670221,0.38465452,2.7469256,-2.6246088,-0.33824551,0.44456944,2.7339375,-2.4055336,-0.18128285,0.57108361,2.971591,23.665312,3,0.1875,5,32,1,16,4,3,0.1875,26,0,10.836499,9.1416454,7.4307213,7.8449349,7.2195454,5.338429,3.1960886,3.415015,2,2,0.72283185,7,0,-0.85842949,-0.34780481,-0.068809204,2.5784345,-0.86429602,-0.29259944,-0.0048299092,2.5962579,-0.53203988,-0.1658449,0.10967285,2.8025301,11.484375,4.8884296,2.3971462,9.1798668,3.8395729,1.8559114,2.3497846,4,0,1,0,0.85600001,-1.30331,5.8114486,0,1,10,1,2,3,0,1.898,-1.897,1.2735516,-1.2735516,0.20856935,0.26463935,97.86879,48.984379,4.2653861,0,0,14.708499,0,17.402626,18.747677,0,0,5.6825762,13.566921,2.503756,0.83702832,0.25880927,0.097229667,0.16297168,0.74119073,0.065742008,187.26886,57.903557,21.753254,36.461754,165.82706,14.708499,0.42857143,0.75,1.898,-1.897,0.34720758,0.30047444,0.63638735,0.12717439,0.12717439,0.36361268,0.87282562,0.23643829,142.37932,28.452805,28.452805,81.351288,195.2778,52.898483,4,1,2,0.34720758,0.30047444,0.2,1.52097,0,26.430086,34.862103,20.926258,11.57834,18.868406,0,33.999886,18.868406,66.223206,5.5423002,34.862103,18.684622,8.8215923,2.7567475,0,71.736694,28.671722,66.223206,44.119999,0.59002918,5,2.7300556,7.5130591,223.73061,288.11819,19.249496,0,0,0,148.39951,42.002773,19.249496,208.261,367,19,76,0.12380342,0.042380512,0.0,0,0,0 719,O1CC(NC1=O)Cc1cc2c([nH]cc2CCN(C)C)cc1,Zolmitriptan,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,47.066654,1,0,0,1,2,0,9,0,42,2,4,21,15,63.48378,1.5115185,0,0,16,0,0,21,0,3,2,0,0,1.4953872,-2.6036913,-0.45693067,0.53842294,2.6191194,-2.6829512,-0.37919971,0.61971599,2.5232153,-2.3198469,-0.30420193,0.6521824,2.8637474,29.131348,5,0.2173913,10,44,1,23,5,5,0.2173913,33,0,14.819627,12.478889,10.215178,11.120955,10.114194,7.2852411,4.3003125,5.3409014,1,1,0.71521544,12,0,-0.86478561,-0.36503834,0.040008258,2.6293693,-1.1666033,-0.32255805,0.13132751,2.6925192,-0.51863772,-0.17158858,0.13983841,2.9093614,15.879017,7.0507812,4.0500002,12.257514,5.3668728,3.0496204,3.132596,5,2,1,0,2.0139999,-2.0409601,8.1961584,0,1,15,1,3,5,0,3.7679999,-3.7690001,1.7827584,-1.7827584,0.20251206,0.20213987,90.03096,47.954956,0,17.238026,0,0,19.199511,92.806892,12.254904,0,0,13.566921,2.503756,0.27378201,0.87984991,0.41039237,0.055249553,0.1201501,0.58960766,0.064900547,260.28574,121.40626,16.34446,35.543968,174.42346,19.199511,0.5,1,3.7679999,-3.7690001,0.20700637,0.21491112,0.50255847,0.27324784,0.11139342,0.4974415,0.72675216,0.38604808,148.67174,80.834824,32.953484,147.15797,214.99489,114.20449,6,0,3,0.20700637,0.21491112,1,1.92284,18.01075,10.44095,31.767385,39.365837,6.37115,103.53119,0,74.861008,0,23.862217,8.2532396,34.862103,3.1243138,34.79628,10.353119,4.7171016,107.88072,46.682472,65.794373,57.360001,0.48250595,5.523562,3.344491,8.4667873,295.82971,401.78522,13.566921,0,0,11.365152,229.52361,21.703266,24.932074,287.36301,1005,27,110,0.13358319,0.11536568,0.0,0,0,0 720,O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(CN(C)C)c(O)cc3)C2=O)[C@@](O)(CC)C1=O,Topotecan,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,63.12624,0,0,2,2,6,0,10,0,54,2,8,31,21,86.315544,1.5984361,0,0,23,0,0,23,0,3,5,0,0,1.3804681,-2.5719538,-0.4705517,0.48961374,2.6519279,-2.6505497,-0.42513198,0.51409715,2.6314557,-2.3367443,-0.2458196,0.69163448,2.8996363,34.25576,3,0.085714288,11,58,4,35,5,3,0.085714288,43,0,22.076622,17.59864,14.137828,15.507708,14.740238,10.206276,6.4367046,8.1455784,1,0,0.77161252,13,0,-0.85771769,-0.45350367,0.0020322001,2.8532755,-0.92513222,-0.33660901,0.0064921053,2.9170635,-0.52129501,-0.1910179,0.17320184,3.1326318,22.775511,8.3404961,3.5848193,17.348936,6.2917242,2.6850088,3.5211201,8,2,1,0,2.0409999,-3.9270401,11.218434,0,1,25,1,5,3,1,5.8309999,-5.8309999,2.658581,-2.658581,0.11246642,0.14068919,79.685043,90.823875,0,0,20.648346,27.65803,0,104.19831,18.747677,0,0,5.6825762,27.133842,18.038837,0.7474339,0.44267428,0.12952907,0.2525661,0.55732572,0.12303704,293.4549,173.80124,50.855255,99.161629,218.81529,48.306377,0.46153846,0.85714287,5.8309999,-5.8309999,0.11301664,0.13891271,0.48964438,0.27688348,0.12952907,0.51035559,0.72311652,0.38082653,192.24248,108.70903,50.855255,200.37405,283.9075,149.5188,7,1,5,0.11301664,0.13891271,1,2.2260001,50.770454,36.038406,58.724319,20.926258,9.1278973,72.165527,0,78.046585,18.868406,75.448601,11.29616,58.724319,73.804611,0,20.742476,7.4738488,126.3203,33.930508,99.120392,103.2,0.37643659,6.129283,3.4834559,9.6274605,392.61655,546.19769,32.816418,0,0,0,278.5072,30.161787,59.95026,421.453,2485,64,180,0.43236354,0.37626442,0.6,0,0,0 721,O1CC2C(C(c3c(cc4OCOc4c3)C2O)c2cc(OC)c(OC)c(OC)c2)C1=O,Podophyllotoxin,,,0,Fourches,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/4,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,59.805447,0,0,2,3,7,0,12,0,52,1,8,30,20,76.20787,1.465536,0,0,22,0,0,22,0,0,8,0,0,1.4757209,-2.6579213,-0.5915311,0.46610162,2.7951219,-2.6399,-0.56990093,0.53017449,2.8043311,-2.4320016,-0.34293675,0.74168289,3.0208037,36.504555,4,0.11764706,12,56,1,34,3,4,0.11764706,43,0,20.990835,16.837967,13.533015,14.748194,14.566412,9.6501884,5.8723497,7.3409014,4,4,0.79676342,11,0,-0.78694755,-0.45600033,-0.050166406,2.9464803,-0.94361722,-0.3902902,0.072071612,3.0397513,-0.52706176,-0.20640366,0.1274098,3.1985397,21.82526,8.7412529,3.5702479,17.930233,7.1298542,2.8973103,4.2613316,8,1,1,0,1.8884799,-3.4782901,10.47509,0,1,25,1,5,4,1,4.5209999,-4.527,2.8054988,-2.8054988,0.095035747,0.13787074,87.789131,96.633171,42.292599,21.201273,10.324173,14.708499,0,55.645233,0,0,0,0,13.566921,22.790077,0.83178657,0.25209472,0.099621564,0.16821343,0.74790531,0.068591855,303.5614,92.002235,36.356998,61.389671,272.94885,25.032671,0.45454547,0.83333331,4.5209999,-4.527,0.14576422,0.15020986,0.51379746,0.25209472,0.099621564,0.48620254,0.74790531,0.38658097,187.51094,92.002235,36.356998,177.44014,272.94885,141.08315,6,1,5,0.14576422,0.15020986,1,2.5046999,80.384666,7.7454643,34.862103,43.91037,18.378317,106.1516,4.4107962,70.572739,6.4686494,26.21714,10.35158,34.862103,80.384666,8.8215923,46.653309,0,70.572739,51.655834,106.1516,92.68,0.38632196,6.0874629,3.2215321,9.5775108,364.95108,520.11676,26.085701,0,0,0,256.27008,45.52071,39.652622,414.41,2119,58,170,0.11048785,0.063620202,0.0,0,0,0 722,O1CCCC1=O,Butyrolactone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,12.644758,1,1,0,0,1,0,0,0,12,0,1,6,3,17.509775,1.4591479,0,0,4,0,0,6,0,0,2,0,0,2.2356269,-2.3867204,-0.42422768,0.27277023,2.5940082,-2.360991,-0.31613889,0.3108446,2.6016059,-2.1858737,-0.17107609,0.35423073,2.8141553,9.4332418,0,0,0,12,1,6,2,0,0,11,0,4.4057775,3.4378169,2.6213202,2.6986706,2.8938468,2.0504768,1.3535534,1.4082483,0,0,0.78580153,3,0,-0.76641339,-0.41173264,-0.027269004,1.9779897,-0.85406214,-0.29915479,0.018141732,1.9825126,-0.52321893,-0.18287796,0.045920476,2.1819332,4.1666665,1.6326531,0.97959185,3.4975834,1.3131224,0.75434697,0.76545918,2,0,1,0,0.237,-0.23124,2.1771972,0,1,5,1,1,0,0,1,-1,0.6000424,-0.6000424,0.43702587,0.52526814,25.762857,23.482065,0,0,0,14.708499,0,8.701313,0,0,0,0,13.566921,2.503756,0.65309626,0.27919838,0.18112823,0.34690374,0.72080165,0.16577549,57.946236,24.77199,16.070677,30.779177,63.953423,14.708499,0.33333334,0.5,1,-1,0.65899998,0.56999999,0.4845843,0.18112823,0.18112823,0.51541567,0.8188718,0.33428746,42.994942,16.070677,16.070677,45.730469,72.654732,29.659792,2,1,1,0.65899998,0.56999999,1,0.32339999,0,7.7454643,34.862103,20.926258,0,0,0,0,37.736813,0,2.0193,34.862103,0,0,0,0,37.736813,28.671722,0,26.299999,0.91829586,3.5849626,1.4294733,4.7962174,88.72541,109.55692,13.566921,0,0,0,53.675465,17.212255,13.566921,86.089996,26,2,26,0.304032,0.0013907034,0.0,0,0,0 723,O1CCCC1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1,Terazosin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,1/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,58.817825,0,0,2,3,6,0,10,0,53,1,7,28,16,87.163116,1.644587,0,0,19,0,0,25,0,5,4,0,0,1.3131334,-2.7152939,-0.55299807,0.47548217,2.7123544,-2.8679442,-0.51246363,0.54602152,2.6785104,-2.4327705,-0.30157426,0.71279305,2.9637022,39.976173,5,0.16129032,11,56,1,31,2,5,0.16129032,44,0,19.672998,16.180996,12.181798,12.982763,13.600886,9.4500971,4.601624,5.3745747,1,1,0.76372206,15,0,-0.84273463,-0.4489595,-0.014787029,2.7419031,-1.3348324,-0.39821011,0.059574649,2.7514739,-0.5254491,-0.18620402,0.13289483,3.0026193,21.240376,9.4276857,4.54179,16.531723,7.2650766,3.4752369,4.2894373,9,2,1,0,0.25573999,-3.7069099,10.272151,1,1,22,1,4,7,1,5.7919998,-5.7940001,2.6756897,-2.6756897,0.094353415,0.13721259,154.04753,70.680344,50.250557,0,15.681574,12.949531,0,41.912434,0,0,0,11.365152,20.21804,7.5112681,0.82391399,0.21061735,0.10164532,0.17608599,0.78938264,0.074440673,316.89087,81.006897,39.09446,67.725563,303.60953,28.631105,0.46666667,0.875,5.7919998,-5.7940001,0.12430939,0.1553331,0.41376778,0.16537064,0.10164532,0.58623219,0.83462936,0.48458689,159.14189,63.604267,39.09446,225.47455,321.01218,186.38008,8,0,4,0.12430939,0.1553331,1,1.0568,58.021278,41.954155,41.330753,94.68457,0,70.767738,0,40.003471,37.736813,14.713869,10.48214,34.862103,58.695148,3.1243138,16.955505,8.9441147,105.92036,99.943352,70.767738,103.04,0.39893496,5.9541965,3.6639705,9.2930641,384.61642,507.30496,32.44334,0,0,17.742489,272.09097,39.821667,50.185829,387.44,2195,47,150,0.345884,0.065380402,0.4,0,0,0 724,O1CCCC1C(=O)NCCCN(C)c1nc(N)c2cc(OC)c(OC)cc2n1,Alfuzosin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,60.151409,0,0,2,3,6,0,10,0,55,2,8,28,16,89.27256,1.6231375,0,0,19,0,0,27,0,5,4,0,0,1.4146559,-2.6128495,-0.53028107,0.4019188,2.6842105,-2.737709,-0.49399382,0.46799824,2.6731386,-2.3429291,-0.29890853,0.62972438,2.9143856,40.84259,8,0.26666668,11,57,1,30,7,9,0.30000001,45,0,20.095648,16.526676,12.474691,13.275657,13.528407,9.3285742,4.601624,5.3745747,1,1,0.74955165,16,0,-0.83940476,-0.44444868,-0.0048319972,2.6416206,-1.3348348,-0.36769706,0.058724187,2.6898134,-0.52560598,-0.19770561,0.14438179,2.9065347,22.68,10.857822,5.7956104,17.652208,8.3671551,4.4346213,5.2749557,9,3,1,0,0.85273999,-3.8658299,10.479886,1,1,16,1,3,9,1,5.862,-5.8639998,2.7258797,-2.7258797,0.091660693,0.13468872,148.98982,53.618797,50.250557,8.6190128,28.631105,0,0,73.85244,0,0,0,11.365152,20.21804,7.6481595,0.83168745,0.28047055,0.097301647,0.16831255,0.71952945,0.071010903,335.33063,113.08379,39.23135,67.862457,290.10928,28.631105,0.5,1,5.862,-5.8639998,0.12282497,0.15347886,0.42686397,0.1580909,0.097301647,0.57313603,0.84190911,0.4758344,172.1086,63.741161,39.23135,231.08449,339.4519,191.85313,8,0,3,0.12282497,0.15347886,1,1.3507,76.032028,38.829842,41.330753,57.805416,0,103.66492,0,40.003471,56.605217,14.713869,10.69251,34.862103,55.570835,21.135065,16.955505,8.9441147,124.78877,63.064198,103.66492,111.83,0.38983503,5.9068904,3.7884555,9.2822638,403.19308,519.58527,32.44334,0,0,23.425066,281.19992,39.821667,55.868408,389.45599,2380,43,142,0.16384511,0.23689939,0.4,0,0,1 725,O1CCC[C@@H]1C=1C[C@H]2N(C=1C(O)=O)C(=O)[C@@H]2[C@H](O)C,Faropenem,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.325481,0,0,1,2,5,0,0,0,36,3,8,19,11,56.915073,1.5809743,0,0,13,0,0,17,0,1,5,0,0,1.7960684,-2.7145877,-0.53140765,0.5914042,2.8283191,-2.8442876,-0.562913,0.49932888,2.7697663,-2.4812326,-0.39310944,0.69611073,3.0695157,24.396519,3,0.14285715,0,38,3,21,4,3,0.14285715,35,0,13.731687,10.704214,8.1378279,8.4472294,9.0197449,6.6112609,4.4914174,4.8020949,4,0,0.80542278,8,0,-0.84451711,-0.42467636,0.090543993,2.7302184,-1.0042129,-0.38211501,0.019384181,2.7060845,-0.54811323,-0.2358118,0.18824714,2.9571261,13.959184,5.0800781,2.0860119,11.734732,4.2266054,1.72159,2.6104255,6,2,1,0,-0.34799999,-0.98969001,6.555995,0,1,13,1,3,4,0,3.7,-3.7,2.0227728,-2.0227728,0.15224028,0.19341275,57.605152,34.282749,6.6995511,0,33.597878,0,14.708499,47.060158,0,0,0,0,27.133842,18.038837,0.60908145,0.38570702,0.18890691,0.39091858,0.61429298,0.20201166,145.64761,92.232834,45.17268,93.479057,146.89383,48.306377,0.5,1,3.7,-3.7,0.19081081,0.18378378,0.48314127,0.19814277,0.19814277,0.51685876,0.80185723,0.31871596,115.53196,47.381218,47.381218,123.5947,191.74545,76.213486,4,0,3,0.19081081,0.18378378,0.42105263,0.1156,25.385227,16.128561,75.643585,46.311485,4.4107962,5.9423227,0,0,56.605217,33.326015,6.4057598,58.724319,28.509541,29.796022,22.861589,0,56.605217,33.930508,33.326015,87.07,0.51875818,5.3923173,2.8418207,8.2321844,239.12666,331.85181,16.070677,0,0,0,133.62563,27.65803,56.771439,267.28101,645,29,106,0.071344115,0.061877079,0.0,0,0,0 726,O1CCC[C@@H]1C[C@H](Cc1c2c(ccc1)cccc2)C(OCCN(CC)CC)=O,Naftidrofuryl,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,67.750168,0,0,2,3,3,0,10,0,61,0,3,28,23,80.515984,1.3199341,0,0,24,0,0,33,0,1,3,0,0,1.5572855,-2.6745806,-0.53449905,0.5526973,2.735028,-2.7511284,-0.43262577,0.60923117,2.7560422,-2.4147792,-0.40151221,0.68607664,2.966598,42.845833,10,0.33333334,11,63,1,30,6,11,0.36666667,51,0,19.769375,17.232073,15.560114,16.777811,13.70704,10.680786,8.5108023,10.088449,2,0,0.67356735,13,0,-0.8559463,-0.38081723,0.048960987,2.8387287,-0.95872837,-0.27089563,0.10526008,2.8946292,-0.52985758,-0.18153776,0.15504731,3.0849416,22.68,12,6.7600002,18.924694,9.9422379,5.5725694,6.7197785,4,0,1,0,4.6719999,-4.91154,11.451594,0,1,16,1,3,11,1,3.5639999,-3.5639999,1.9234545,-1.9234545,0.13814184,0.19575669,117.71672,71.040855,0,0,0,14.708499,0,67.815521,123.27969,0,0,0,13.566921,5.0075121,0.91943824,0.50750792,0.044959642,0.080561742,0.49249211,0.0356021,379.85278,209.66963,18.574432,33.282932,203.46608,14.708499,0.46153846,0.85714287,3.5639999,-3.5639999,0.18490461,0.22727273,0.73938972,0.25794744,0.044959642,0.26061031,0.74205256,0.21565066,305.46829,106.5673,18.574432,107.66742,306.56842,89.092987,7,0,3,0.18490461,0.22727273,0.25,4.45257,0,10.869778,52.330643,97.171249,7.5963712,18.868406,0,128.64822,56.605217,66.652031,11.348,45.861992,3.1243138,4.4107962,9.6542244,5.1459289,198.97591,104.91672,66.652031,38.77,0.38983503,5.9068904,3.5269892,9.3432026,413.13571,569.40405,16.070677,0,0,0,355.01849,17.212255,16.070677,383.53198,2173,39,138,0.052421734,0.39577585,0.5,0,0,1 727,O1CCN(C)[C@@H](C)[C@H]1c1ccccc1,Phendimetrazine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu Chen,Negative,0,34.357479,1,1,0,0,2,0,6,0,31,0,2,14,12,41.073666,1.324957,0,0,12,0,0,17,0,1,1,0,0,1.9437938,-2.745621,-0.51414424,0.57736981,2.6813557,-2.8039954,-0.41453937,0.67270797,2.6700804,-2.4788787,-0.38791084,0.70780951,2.9375365,22.480518,1,0.06666667,6,32,0,15,3,1,0.06666667,26,0,9.9662552,8.8111277,7.9556656,8.681798,6.7876935,5.1560602,3.6100423,4.5605135,2,0,0.65930808,7,0,-0.84930897,-0.35454196,0.058479846,2.5620246,-0.95549917,-0.26386139,0.13701537,2.611208,-0.51794106,-0.17983106,0.15598767,2.8091967,10.515555,4.6799998,2.3431952,8.7738733,3.8458905,1.903224,2.4102397,2,0,1,0,2.1040001,-1.87502,5.8084683,0,1,12,1,2,3,0,2.2639999,-2.2639999,1.0400724,-1.0400724,0.095059022,0.35493878,54.726761,53.979309,0,0,0,0,0,44.194908,61.274521,0,0,0,0,2.503756,0.98844486,0.49830881,0.011555126,0.011555126,0.50169116,0,214.17549,107.97318,2.503756,2.503756,108.70607,0,0.42857143,0.75,2.2639999,-2.2639999,0.18727915,0.35777384,0.71415377,0.30453685,0.011555126,0.28584626,0.69546318,0.27429113,154.74229,65.986816,2.503756,61.936951,150.69243,59.433197,4,0,2,0.18727915,0.35777384,1,2.1737001,0,3.1243138,14.981856,39.365837,3.185575,32.897186,0,88.215919,6.4686494,33.326015,5.7337999,10.999887,3.1243138,0,13.636193,0,88.215919,39.365837,66.223206,12.47,0.61744827,4.9068904,2.6093893,7.3213534,216.67924,290.11322,2.503756,0,0,0,202.07498,0,2.503756,191.274,291,20,70,0.11065953,0.067100286,0.0,0,0,0 728,O1CCN(CC1)CC1CCc2[nH]c(C)c(c2C1=O)CC,Molindone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/5,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,47.967033,1,0,0,1,3,0,5,0,44,1,4,20,15,62.175892,1.4130884,0,0,16,0,0,24,0,2,2,0,0,1.6328447,-2.7458496,-0.16744624,0.17689864,2.706959,-2.8438406,-0.049655128,0.29194108,2.6811664,-2.4829917,0.031588748,0.35944062,2.9635246,31.750969,3,0.13636364,5,46,1,22,3,3,0.13636364,40,0,14.112519,12.497914,10.734204,11.120955,9.7027082,7.7495432,5.5193853,6.0841169,1,1,0.69564295,10,0,-0.86531687,-0.32242584,-0.10275681,2.8051763,-0.95931357,-0.24585664,-0.012146501,2.8173072,-0.52189064,-0.10016119,0.052454021,3.0516284,14.917356,6.405827,2.9789076,12.739846,5.4224925,2.5053191,3.4540858,4,1,1,0,1.293,-1.6065,7.9300761,0,1,16,1,3,6,0,2.8699999,-2.8710001,1.5052344,-1.5052344,0.11253706,0.25062045,136.22694,46.96413,0,17.077532,0,0,0,47.060158,18.747677,0,0,0,13.566921,2.6406472,0.94258416,0.29054216,0.057415821,0.057415821,0.70945787,0,266.07645,82.015404,16.207567,16.207567,200.26862,0,0.5,1,2.8699999,-2.8710001,0.20731707,0.28213167,0.58897114,0.12004526,0.10439762,0.41102883,0.87995476,0.30663124,166.25714,33.88686,29.46978,116.02687,248.39716,86.557091,5,1,3,0.20731707,0.28213167,1,1.96276,0,8.8119249,27.785418,97.171249,40.157658,37.736813,0,0,18.868406,66.652031,7.8308201,34.862103,3.1243138,21.196325,11.884645,0,56.605217,102.85886,66.652031,45.330002,0.49991596,5.4594316,3.1031795,8.3475962,282.28403,397.30148,16.070677,0,0,5.6825762,231.28258,8.458519,21.753254,276.38,799,32,106,0.10361417,0.12276487,0.0,0,0,1 729,O1CCN(CC1)CCC1CN(CC)C(=O)C1(c1ccccc1)c1ccccc1,Doxapram hydrochloride,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,66.047791,0,0,2,3,3,0,12,0,58,0,3,28,23,78.517082,1.3537427,0,0,24,0,0,30,0,2,2,0,0,1.5920109,-2.7501237,-0.56328279,0.59878063,2.7848508,-2.8363819,-0.47418341,0.68759549,2.7357588,-2.4865158,-0.41863066,0.74064618,3.0417931,39.630211,6,0.19354838,12,61,1,31,4,6,0.19354838,48,0,19.39913,16.718632,15.007708,16.537323,13.763222,10.469866,7.8836455,9.8112974,1,1,0.6797477,11,0,-0.85635906,-0.38970351,0.060041483,3.0356612,-0.97427654,-0.27307531,0.13891664,3.0526717,-0.52943188,-0.20531638,0.16178782,3.2893784,21.240376,9.8712816,4.2579994,16.849447,7.7592134,3.3251863,4.6692305,4,0,1,0,3.789,-3.9470301,11.317707,0,1,23,1,4,8,0,4.3870001,-4.388,2.0237496,-2.0237496,0.11795899,0.1864077,121.01547,89.617989,0,0,12.949531,0,0,45.058395,122.54904,0,0,0,13.566921,2.503756,0.928743,0.45100823,0.039460376,0.07125701,0.5489918,0.03179663,378.24091,183.67812,16.070677,29.020208,223.58299,12.949531,0.45454547,0.83333331,4.3870001,-4.388,0.12970139,0.18459435,0.69335538,0.35121644,0.039460376,0.30664459,0.64878356,0.26718423,282.37668,143.03679,16.070677,124.88441,264.2243,108.81374,6,0,4,0.12970139,0.18459435,1,3.1733,0,11.507411,34.862103,134.05042,10.781946,0,0,176.43184,18.868406,33.326015,11.1284,34.862103,6.2486277,4.4107962,6.37115,0,195.30025,139.30919,33.326015,32.779999,0.39893496,5.9541965,3.2342691,9.372282,407.26111,556.84778,16.070677,0,0,0,355.54199,12.949531,16.070677,378.51599,1843,49,148,0.10273622,0.29670265,0.4,0,0,0 730,O1CCN(CC1)CCOc1c2O[C@@H]3[C@]45[C@H]([C@H](N(CC4)C)Cc(c25)cc1)C=C[C@@H]3O,Pholcodine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,65.891792,0,0,2,3,6,0,6,0,59,1,7,29,23,85.827293,1.4547,0,0,23,0,0,30,0,2,4,0,0,1.2133657,-2.8698361,-0.49509299,0.53632414,2.8829222,-2.9332716,-0.45961058,0.55535686,2.8520234,-2.6109066,-0.35252017,0.65797544,3.1369541,42.504211,4,0.11764706,6,64,1,34,3,4,0.11764706,57,0,19.587212,17.049149,14.482763,15.311191,14.181507,11.008554,7.2700558,8.3357353,5,0,0.73106933,14,0,-0.85623574,-0.37681475,0.028561022,3.1484764,-0.96526086,-0.33132246,0.073195115,3.1731298,-0.52271408,-0.19143221,0.12912804,3.3969152,19.66782,7.5488167,2.9575,17.580009,6.7192774,2.6243942,4.0732746,6,1,1,0,0.64399999,-2.24897,10.844442,0,1,28,1,6,6,1,4.7480001,-4.75,2.3495386,-2.3495386,0.089515388,0.16392489,115.2345,96.038513,26.726896,0,10.324173,0,0,70.505623,36.764713,0,0,0,0,15.278809,0.93096566,0.33043405,0.041196849,0.069034323,0.66956592,0.027837472,345.27023,122.54914,15.278809,25.602982,248.32408,10.324173,0.5,1,4.7480001,-4.75,0.088037066,0.17052631,0.50406104,0.18528031,0.10728361,0.49593896,0.81471968,0.38865533,186.94275,68.7155,39.788616,183.93048,302.15771,144.14186,7,0,6,0.088037066,0.17052631,1,1.20347,47.385002,6.2486277,27.919155,136.53709,10.781946,51.765594,0,70.572739,18.868406,10.486856,10.86658,10.999887,53.633629,4.4107962,33.777275,0,108.30955,136.53709,32.897186,54.400002,0.40518862,6.0874629,3.4856634,9.4112024,370.87323,545.09601,7.5112681,0,0,0,323.28311,0,21.07819,398.50299,2134,60,172,0.41256732,0.47410393,0.2,0,0,0 731,O1CCN(Cc2c(cccc2)[C@@H]1c1ccccc1)C,Nefopam,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,44.491066,0,0,1,2,2,0,12,0,38,0,2,19,17,49.223755,1.295362,0,0,17,0,0,19,0,1,1,0,0,1.7232889,-2.6444526,-0.52587873,0.58952397,2.5662563,-2.6814158,-0.42539248,0.68760496,2.6137865,-2.3654439,-0.39806995,0.72415668,2.8383822,24.666933,1,0.047619049,12,40,0,21,2,1,0.047619049,28,0,13.07914,11.250285,10.394823,11.794683,9.3433371,6.772984,5.1689377,7.0412416,1,0,0.66554505,9,0,-0.85104024,-0.36225489,0.060267564,2.6602256,-0.93668586,-0.25122935,0.13995335,2.7644961,-0.51894617,-0.1827727,0.15956958,2.9329016,13.959184,6.6352043,3.3659606,10.688371,4.9989676,2.5039909,2.8121486,2,0,1,0,3.5999999,-3.2892699,7.8530269,0,1,19,1,3,4,0,3.151,-3.152,1.260884,-1.260884,0.086431883,0.29032284,56.242352,66.135925,4.9049287,0,0,0,0,29.864307,110.29414,0,0,0,0,2.503756,0.99072498,0.52848536,0.0092750462,0.0092750462,0.47151461,0,267.44165,142.6622,2.503756,2.503756,127.2832,0,0.44444445,0.80000001,3.151,-3.152,0.17994288,0.2569797,0.73334122,0.44239876,0.0092750462,0.26665878,0.55760127,0.25738376,197.96208,119.42351,2.503756,71.983315,150.5219,69.479561,5,0,3,0.17994288,0.2569797,0.2631579,3.5999,0,3.1243138,10.999887,39.365837,9.5567245,32.897186,0,158.78867,6.4686494,18.439579,7.7329001,10.999887,3.1243138,0,16.025373,0,177.22824,39.365837,32.897186,12.47,0.51875818,5.3923173,2.8684766,8.2326164,269.9454,380.65793,2.503756,0,0,0,253.91754,0,2.503756,253.345,650,31,98,0.10505442,0.22997521,0.0,0,0,1 732,O1CCN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O,Furazolidone,,,0,Fourches,,,,,,,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,3/4,Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,26.05755,1,1,0,0,2,0,5,0,23,0,2,16,5,44.025913,1.9141701,0,0,8,0,0,7,0,3,5,0,0,1.6830111,-2.3383961,-0.57788473,0.56781822,2.5358527,-2.4910674,-0.47050425,0.74546868,2.3767388,-2.1264851,-0.37319499,0.84060526,2.7575564,15.678449,3,0.17647059,5,24,3,17,2,3,0.17647059,16,0,11.543606,8.0291462,4.6462646,5.2675848,7.6647038,4.3913193,1.6993587,2.2247448,0,0,0.92780495,9,0,-0.78623259,-0.45701405,0.051529232,2.1899672,-0.94859266,-0.34706175,0.20097178,2.1686199,-0.51282662,-0.19814546,0.28110421,2.4079521,12.456747,5.5576558,3.25,8.8883619,3.8673646,2.2191353,2.1484087,8,0,1,0,1.024,-2.74298,5.0176978,1,1,11,1,2,3,0,3.4300001,-3.4300001,1.9099424,-1.9099424,0.23251607,0.18672238,12.254904,70.256226,16.745916,0,0,8.458519,32.14904,4.0280342,0,0,9.4210396,13.566921,5.0075121,33.931049,0.54759777,0.32044905,0.25510493,0.4524022,0.67955095,0.19729729,112.70612,65.954552,52.505482,93.113045,139.86461,40.607563,0.44444445,0.80000001,3.4300001,-3.4300001,0.27988338,0.16618076,0.30524871,0.4199625,0.30087832,0.69475132,0.58003747,0.39387301,62.826031,86.436325,61.926521,142.99313,119.38283,81.066612,5,1,2,0.27988338,0.16618076,1,0.97390002,0,17.404045,28.214245,90.300842,5.4488211,26.170353,0,35.286369,0,28.88221,5.1010399,51.455067,19.664799,50.935009,5.4488211,5.0199933,35.286369,46.682472,17.214357,100.86,0.56510133,5.0874629,3.0619221,7.6580691,205.81915,242.68031,22.987961,0,0,0,78.003006,99.845627,22.987961,225.15999,491,18,80,0.06472563,0.040143732,0.0,0,0,1 733,O1CCN=C1NC(C1CC1)C1CC1,Rilmenidine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,31.270687,1,0,0,1,1,0,0,0,29,1,2,13,9,41.662167,1.4366264,0,0,10,0,0,16,0,2,1,0,0,1.5442116,-2.5415649,-0.50401312,0.59368545,2.894381,-2.6871932,-0.42720407,0.61449039,2.9607198,-2.2706287,-0.36454669,0.73679096,3.1490362,21.387312,3,0.2,0,31,1,15,4,4,0.26666668,30,0,8.6733618,7.8301535,6.4746914,6.5520415,6.432653,5.3709688,3.7996597,3.7996597,0,0,0.71273619,6,0,-0.83371454,-0.39149565,0.089451209,2.5126276,-1.1619318,-0.29193026,0.13031533,2.530797,-0.506558,-0.2073146,0.1912995,2.7480211,8.3199997,3.2925169,1.4268727,7.4033308,2.8989949,1.2451427,1.6509399,3,1,1,0,1.62,-1.34096,5.0190992,0,1,11,1,3,4,0,3.135,-3.135,1.1363925,-1.1363925,0.20902206,0.30522415,45.79982,49.470547,0,8.6190128,17.440542,0,0,34.805252,0,0,0,5.6825762,0,2.6406472,0.84334177,0.26224551,0.050609902,0.15665825,0.73775452,0.10604835,138.69464,43.128475,8.3232231,25.763765,121.32993,17.440542,0.5,1,3.135,-3.135,0.20733653,0.26124403,0.60067499,0.26224551,0.050609902,0.39932504,0.73775452,0.34871513,98.786041,43.128475,8.3232231,65.672356,121.32993,57.349133,3,0,3,0.20733653,0.26124403,1,1.1508,18.01075,4.3857732,14.981856,39.365837,8.8215923,16.78553,0,0,75.473625,0,5.0625701,10.999887,16.78553,26.832342,3.9819686,0,75.473625,43.75161,0,33.619999,0.67461002,4.9068904,2.5567842,7.0912156,164.4584,252.90002,5.6825762,0,0,5.6825762,116.70859,19.944298,11.365152,180.25099,251,14,72,0.20716476,0.010400941,0.0,0,0,1 734,O1CCNC[C@@H]1[C@@H](Oc1ccccc1OCC)c1ccccc1,Reboxetine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,52.282238,0,0,3,4,4,0,12,0,46,1,5,23,19,64.576416,1.4038351,0,0,19,0,0,23,0,1,3,0,0,1.6581892,-2.6945035,-0.61601597,0.64136475,2.6658125,-2.8514886,-0.53747278,0.7313326,2.6023149,-2.4411907,-0.44352624,0.78494883,2.9040818,31.551762,6,0.23999999,12,48,0,25,3,6,0.23999999,36,0,15.907567,13.404025,11.67928,13.07914,11.381341,8.1395073,5.9753976,7.7483482,2,0,0.69764191,10,0,-0.83780533,-0.39393863,0.063488215,2.6693292,-1.1538048,-0.29758003,0.15540747,2.7439449,-0.51525682,-0.21162678,0.16970447,2.9231656,17.811199,9.4746094,4.9886622,14.331991,7.54351,3.9400718,4.7005877,4,1,1,0,3.11374,-3.6391699,9.1698856,0,1,18,1,3,8,0,3.678,-3.6800001,1.8865855,-1.8865855,0.064724438,0.19671847,56.242352,93.883377,35.345909,0,0,0,0,45.466026,85.784325,0,0,0,0,7.6481595,0.97642154,0.4282099,0.023578493,0.023578493,0.5717901,0,316.72198,138.89851,7.6481595,7.6481595,185.47163,0,0.5,1,3.678,-3.6800001,0.11528005,0.24456522,0.74607939,0.37041274,0.023578493,0.25392061,0.62958729,0.23034212,242.00589,120.15083,7.6481595,82.364265,204.21931,74.716103,5,0,3,0.11528005,0.24456522,0.52173913,3.2893,40.010525,0,17.468536,78.731674,3.185575,0,0,158.78867,6.4686494,43.81287,9.0142698,10.999887,21.999775,18.01075,26.60973,0,158.78867,78.731674,33.326015,39.720001,0.45137304,5.643856,3.1264191,8.7916164,324.37015,449.22327,7.5112681,0,0,0,292.44348,0,13.193845,313.397,1166,33,114,0.094951898,0.3218748,0.0,0,0,0 735,O1CCNC[C@H]1COc1ccccc1OCC,Viloxazine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.055065,0,0,1,2,4,0,6,0,36,1,5,17,13,52.546074,1.4596132,0,0,13,0,0,19,0,1,3,0,0,1.7150974,-2.6879938,-0.60281968,0.62871808,2.6461029,-2.8693798,-0.53042334,0.6917665,2.5062983,-2.4339888,-0.43580088,0.77598399,2.884732,27.178932,5,0.27777779,6,37,0,18,3,5,0.27777779,31,0,11.924439,10.14703,8.4222851,9.0960121,8.3981781,6.0680366,3.8509536,4.6734333,1,0,0.70994592,10,0,-0.83791518,-0.40592813,0.05012688,2.458627,-1.1538197,-0.35252559,0.15293497,2.496347,-0.51590568,-0.20793293,0.16865629,2.6985028,13.432098,7.4380164,4.3017831,11.59672,6.3587022,3.6487999,4.3376522,4,1,1,0,1.20474,-1.8712699,6.6746459,0,1,12,1,2,7,0,2.7839999,-2.786,1.5826237,-1.5826237,0.077155359,0.23490112,56.242352,96.678055,25.536053,0,0,0,0,43.257484,24.509808,0,0,0,0,7.6481595,0.96987396,0.29706103,0.030126056,0.030126056,0.70293897,0,246.22375,75.415451,7.6481595,7.6481595,178.45645,0,0.5,1,2.7839999,-2.786,0.12931034,0.32304379,0.63599503,0.22321405,0.030126056,0.36400494,0.77678597,0.33387887,161.46127,56.667774,7.6481595,92.410629,197.20413,84.762474,5,0,2,0.12931034,0.32304379,1,1.4525,40.010525,0,17.468536,99.657928,0,0,0,70.572739,0,43.81287,6.5715699,10.999887,21.999775,18.01075,16.955505,0,70.572739,99.657928,33.326015,39.720001,0.54234898,5.1699252,3.1012123,7.8573198,253.87192,334.24939,7.5112681,0,0,0,224.79242,0,13.193845,237.299,572,21,80,0.13233262,0.15328643,0.0,0,0,0 736,O1CCN[C@@H](C)[C@H]1c1ccccc1,Phenmetrazine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,31.263895,1,1,0,0,2,0,6,0,28,1,3,13,11,37.94883,1.3553154,0,0,11,0,0,15,0,1,1,0,0,1.8975036,-2.7086384,-0.52311325,0.58697051,2.6547439,-2.8224378,-0.50103545,0.6769582,2.6358693,-2.4444392,-0.40302932,0.71601731,2.9091337,18.974106,1,0.071428575,6,29,0,14,3,1,0.071428575,23,0,9.0960121,7.8639135,6.9556656,7.6817985,6.3770099,4.776648,3.6100423,4.5605135,2,0,0.67121655,7,0,-0.83622813,-0.38883564,0.070976146,2.4752264,-1.1536025,-0.26386139,0.13931839,2.526418,-0.51390338,-0.21605732,0.15800115,2.7261376,9.5510206,4.4814816,2.2684309,7.8487563,3.6170094,1.8030137,2.1837711,2,1,1,0,1.836,-1.7440701,5.3596601,0,1,12,1,2,3,0,2.3540001,-2.3540001,1.0388635,-1.0388635,0.11778852,0.35536623,41.930603,53.979309,8.6190128,0,0,0,0,20.956217,61.274521,0,0,0,0,2.6406472,0.98605788,0.44810584,0.013942148,0.013942148,0.55189419,0,186.75966,84.871384,2.6406472,2.6406472,104.52892,0,0.42857143,0.75,2.3540001,-2.3540001,0.18011895,0.38232794,0.74945045,0.34912142,0.013942148,0.25054958,0.65087855,0.23660743,141.94614,66.123703,2.6406472,47.454166,123.2766,44.813519,4,0,2,0.18011895,0.38232794,1,1.8315001,18.01075,0,14.981856,39.365837,3.185575,0,0,88.215919,6.4686494,33.326015,5.27107,10.999887,0,18.01075,13.636193,0,88.215919,39.365837,33.326015,21.26,0.64772749,4.8073549,2.5574133,7.0980163,189.40031,264.06827,2.503756,0,0,0,168.17551,0,8.1863317,177.24699,240,17,64,0.40864232,0.053606033,0.0,0,0,0 737,O1CCc2c([nH]c3c2cccc3CC)C1(CC(O)=O)CC,Etodolac ,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,I ,0,Rodgers,1,1,Chen,5/6,LiuZ_SIDER Rodgers Chen,Positive,1,47.428654,0,0,1,2,3,0,9,0,42,3,6,21,16,59.99691,1.4284979,0,0,17,0,0,21,0,1,3,0,0,1.8541893,-2.6582541,-0.50410259,0.49268806,2.6890705,-2.5992486,-0.41643202,0.55779386,2.7744997,-2.422493,-0.31459352,0.64681709,2.9247911,26.491346,4,0.17391305,10,44,1,23,5,4,0.17391305,33,0,15.03517,12.531295,10.767585,11.620955,10.109321,7.5965276,6.1759973,7.2845702,1,1,0.71741718,9,0,-0.85264897,-0.39878288,0.056596085,2.8051085,-0.87315774,-0.29331899,0.072210237,2.9068272,-0.52364421,-0.20306864,0.17454983,3.0720766,15.879017,6.2456746,2.6988754,12.595922,4.8928137,2.0940452,2.9347384,4,2,1,0,3.7360001,-3.2102001,8.189127,0,1,15,1,3,4,0,3.0380001,-3.039,1.6998358,-1.6998358,0.15456708,0.21560328,61.923943,58.378639,0,8.6190128,10.324173,14.708499,0,30.521019,74.260063,0,0,0,13.566921,10.408187,0.82665026,0.45543483,0.08480446,0.17334972,0.54456514,0.088545263,233.70268,128.7562,23.975109,49.007782,153.95427,25.032671,0.44444445,0.80000001,3.0380001,-3.039,0.21691902,0.21388614,0.72006434,0.27738312,0.10801782,0.27993569,0.72261685,0.17191786,203.56972,78.419113,30.537769,79.140747,204.29135,48.602978,5,0,3,0.21691902,0.21388614,0.61904764,3.6944399,0,7.7454643,51.647633,46.311485,9.1278973,37.736813,0,57.646656,37.736813,66.652031,8.1671495,34.862103,0,42.170757,9.1278973,4.7171016,128.40317,28.671722,66.652031,62.32,0.48250595,5.523562,2.921818,8.5283966,282.71045,400.5466,2.503756,0,0,5.6825762,211.55956,14.708499,35.320175,287.35898,825,38,114,0.05138072,0.048035312,0.0,0,0,1 738,O1CCc2c3c(CC[C@H]3CCNC(=O)CC)ccc12,Ramelteon,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,44.866653,1,0,0,1,2,0,6,0,40,1,3,19,15,54.638458,1.3659614,0,0,16,0,0,21,0,1,2,0,0,1.5451281,-2.6294634,-0.51052368,0.41199899,2.6837339,-2.6733177,-0.49335518,0.50156981,2.7896609,-2.3727798,-0.30634844,0.56359196,2.9559436,26.491346,4,0.19047619,6,42,1,21,5,5,0.23809524,35,0,13.242276,11.498295,10.181798,10.828063,9.2920246,7.3340993,6.0336223,6.8981781,1,0,0.69438058,10,0,-0.84258181,-0.40499866,0.053867068,2.7301004,-1.1615325,-0.32841587,0.06766203,2.824157,-0.52755785,-0.21745445,0.15432075,2.9895041,13.959184,6.1854935,2.8800001,11.292481,4.9406028,2.2776074,2.9364035,3,1,1,0,2.401,-3.1247301,7.5743232,0,1,14,1,3,4,0,2.3940001,-2.395,1.3193614,-1.3193614,0.16727883,0.26977766,90.139816,40.471355,0,8.6190128,12.949531,0,0,53.685776,31.002581,0,0,0,13.566921,2.6406472,0.88478899,0.39867893,0.064042389,0.115211,0.60132104,0.051168621,223.91855,100.89593,16.207567,29.157099,152.17972,12.949531,0.5,1,2.3940001,-2.395,0.23767753,0.30480167,0.73952556,0.18707053,0.064042389,0.26047441,0.81292945,0.19643202,187.15591,47.342995,16.207567,65.919731,205.73265,49.712162,5,0,3,0.23767753,0.30480167,0.21052632,2.5675399,29.010639,5.2587838,23.862217,39.365837,9.5567245,37.736813,4.4107962,35.286369,56.605217,38.569443,7.46207,23.862217,10.999887,18.01075,19.210949,0,129.6284,44.624619,33.326015,38.330002,0.51875818,5.3923173,3.151715,8.1759748,253.07564,373.49689,16.070677,0,0,5.6825762,199.71857,12.949531,21.753254,259.349,735,27,100,0.2474076,0.116864,0.0,0,0,0 739,O1CCc2cc(ccc12)CCN1CC(CC1)C(C(=O)N)(c1ccccc1)c1ccccc1,Darifenacin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,73.087791,0,0,2,3,3,0,18,0,62,1,4,32,27,83.347519,1.3443148,0,0,28,0,0,30,0,2,2,0,0,1.2413001,-2.6309581,-0.61809403,0.62730348,2.7790051,-2.7258358,-0.52039087,0.70518345,2.7476194,-2.3761084,-0.45762247,0.77448899,3.0379763,36.990211,7,0.19444445,18,66,1,36,3,7,0.19444445,47,0,21.968044,18.373713,16.532652,18.683588,15.674707,11.555962,9.6216793,12.387013,1,1,0.68829775,14,0,-0.86256117,-0.3897036,0.072904877,3.0066018,-1.3706772,-0.30383936,0.14126509,3.0427914,-0.5273481,-0.21104144,0.18255359,3.2678182,23.728395,10.726644,4.8977294,17.898607,8.0125942,3.633358,4.4816961,4,2,1,0,5.1040001,-5.60394,12.836032,0,1,27,1,5,8,1,5.0669999,-5.0689998,2.1973286,-2.1973286,0.10632404,0.16785035,81.834671,87.390602,0,17.238026,12.949531,0,0,60.385326,147.05885,0,0,0,13.566921,9.1548758,0.91696209,0.53579456,0.052893199,0.083037913,0.46420547,0.030144716,393.90747,230.16597,22.721796,35.671326,199.41283,12.949531,0.5,1,5.0669999,-5.0689998,0.11229524,0.15979484,0.7499001,0.44431826,0.052893199,0.25009993,0.55568177,0.19720672,322.14117,190.86971,22.721796,107.43762,238.70909,84.715828,7,0,5,0.11229524,0.15979484,1,3.9574399,43.897076,8.3830976,23.862217,76.244995,17.153095,37.736813,0,229.36139,18.868406,5.2434282,12.67504,23.862217,14.124202,4.4107962,17.985727,32.897186,285.96661,81.503777,0,55.560001,0.36708876,6.1699252,3.6374164,9.7078161,429.5788,619.73175,16.070677,0,0,17.742489,355.39413,12.949531,33.813168,426.56,2965,54,174,0.041353587,0.76769644,0.6,2,1,0 740,O1C[C@@H](O)[C@@H](O)C[C@@H]1O[C@@H]1c2c(C[C@](N)(C1)C(=O)C)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O,Amrubicin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,68.987823,0,0,3,5,10,0,12,0,60,5,15,35,21,93.691299,1.5615216,0,0,25,0,0,25,0,1,9,0,0,1.462683,-2.7264543,-0.56154883,0.6300894,2.7551005,-2.8399763,-0.50400591,0.63500047,2.7467887,-2.5007892,-0.42319912,0.76691687,2.9841039,33.376175,3,0.07692308,12,64,3,39,5,3,0.07692308,49,0,25.231321,18.854675,14.447229,15.817108,16.530401,11.253453,8.393012,10.264204,5,0,0.81481326,14,0,-0.81551009,-0.44486862,0.086182922,3.0143034,-1.3637317,-0.36229274,0.062413912,3.0495811,-0.52421898,-0.21573177,0.19356725,3.2619109,26.60092,9.950551,4.4958677,21.281965,7.9056954,3.5539992,4.8071065,10,6,1,1,0.91100001,-3.6619101,12.047346,0,1,27,0,5,6,4,7.132,-7.132,3.605979,-3.605979,0.060275681,0.10787358,71.118034,88.74913,22.142954,36.530468,41.296692,0,0,20.956217,49.019615,0,0,0,40.700764,42.728794,0.69817674,0.37122351,0.20188999,0.30182326,0.62877649,0.099933267,288.51642,153.4054,83.429558,124.72624,259.83728,41.296692,0.5,1,7.132,-7.132,0.078519352,0.13881099,0.49627462,0.33120069,0.20188999,0.50372541,0.66879934,0.30183539,205.08185,136.86626,83.429558,208.16081,276.3764,124.73126,7,1,5,0.078519352,0.13881099,0.54285717,0.72727001,134.4381,17.062834,67.32579,20.926258,66.837883,18.868406,0,70.572739,44.20546,43.81287,11.93066,93.586426,101.54091,0,57.532757,32.897186,127.17796,37.98909,33.326015,176.61,0.34185782,6.2854023,3.4761207,10.010913,413.24268,593.35437,45.708275,0,0,0,217.67023,40.084057,117.71844,483.47299,3288,73,200,0.15146562,0.33152413,0.0,0,0,0 741,O1C[C@@]1(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN1CCOCC1)CCc1ccccc1)CC(C)C)Cc1ccccc1)CC(C)C)C,Carfilzomib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,119.5212,0,0,3,5,8,0,12,0,109,4,12,52,35,161.11911,1.478157,0,0,40,0,0,57,0,5,7,0,0,1.4605485,-2.7029846,-0.51852936,0.57336706,2.7783599,-2.873426,-0.45760325,0.57150513,2.7074201,-2.4414976,-0.38976544,0.67957914,3.0036302,75.554802,20,0.36363637,12,112,5,55,8,24,0.43636364,95,0,37.674786,31.32073,26.015779,27.854795,24.823227,18.593327,13.399172,15.592191,5,0,0.71255833,19,0,-0.83278447,-0.36566108,0.05881783,3.1040332,-1.1660291,-0.30113044,0.069776028,3.0495718,-0.53340268,-0.21605732,0.15748425,3.3384514,44.711407,22.666666,15.123457,35.632751,17.9797,11.957511,12.320504,12,4,0,2,4.0780001,-8.39958,20.182619,1,1,21,0,4,22,3,9.276,-9.276,4.9291835,-4.9291835,0.049550094,0.076532394,167.31293,155.03065,9.4378815,42.93457,51.798122,0,0,57.970009,197.53975,0,0,0,67.834602,5.5550761,0.83427912,0.43538988,0.097151652,0.16572088,0.56461012,0.068569221,630.22577,328.89944,73.389679,125.18781,426.51416,51.798122,0.47368422,0.89999998,9.276,-9.276,0.061341096,0.087322123,0.66880953,0.28501883,0.097151652,0.33119047,0.7149812,0.2340388,505.22781,215.3071,73.389679,250.18578,540.10651,176.7961,10,1,4,0.061341096,0.087322123,0.76923078,2.5834401,72.042999,29.847059,157.23874,118.09751,15.192742,37.736813,0,176.43184,56.605217,166.63008,19.816481,141.31085,3.1243138,80.864594,22.299025,0,270.77386,144.82025,166.63008,158.47,0.24540348,6.7813597,4.0992346,11.162017,755.41357,1010.3369,72.842117,0,0,22.730305,546.87598,60.256645,95.572418,719.92401,11415,74,260,0.21833581,0.86121285,0.5,4,4,0 742,O1C[C@]2(C(CC1=O)CCC1C3CC[C@@](O)(C)[C@]3(CCC12)C)C,Oxandrolone,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,1,1,Chen,3/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Positive,1,55.849789,0,0,2,2,2,0,0,0,52,1,3,22,18,63.750637,1.2259738,0,0,19,0,0,30,0,0,3,0,0,1.6365592,-2.9725442,-0.27697176,0.36924973,2.9838138,-2.9166718,-0.32170168,0.30246115,3.0483334,-2.7239404,-0.16496411,0.46678028,3.2325296,35.670212,0,0,0,55,1,25,4,0,0,54,0,15.750712,14.229965,12.966255,13.043606,10.27844,9.1586771,8.2381468,8.2928419,7,4,0.69201952,10,0,-0.8048287,-0.38620374,-0.048570089,3.3383865,-0.88377202,-0.29547352,-0.037,3.4074192,-0.54160661,-0.17456019,0.059700873,3.5549526,15.5232,4.7619047,1.9771072,14.877172,4.5541172,1.8879508,3.0796542,3,1,1,0,3.7449999,-3.9266,8.4977913,0,1,20,1,4,0,0,1.6799999,-1.6799999,1.4994543,-1.4994543,0.17503744,0.25895947,123.86674,23.482065,0,0,10.324173,14.708499,0,70.955559,37.495354,0,0,0,13.566921,10.271297,0.83959436,0.43420377,0.078242593,0.16040567,0.5657962,0.082163073,255.79971,132.28912,23.838217,48.870888,172.38147,25.032671,0.5,1,1.6799999,-1.6799999,0.39226189,0.40476191,0.79052073,0.078242593,0.078242593,0.20947929,0.9217574,0.1312367,240.84842,23.838217,23.838217,63.822182,280.8324,39.983967,5,1,4,0.39226189,0.40476191,0,3.5431001,25.385227,7.7454643,34.862103,20.926258,17.643185,0,0,0,132.07884,99.978043,8.4075804,34.862103,25.385227,17.643185,0,0,132.07884,28.671722,99.978043,46.529999,0.47938794,5.643856,2.9879878,8.6431408,304.67059,442.82855,13.566921,0,0,0,229.77745,17.212255,27.133842,306.44598,907,48,134,0.60535556,0.068000585,0.1,1,0,1 743,O1Cc2c(c(O)c(C\C=C(\CCC(O)=O)/C)c(OC)c2C)C1=O,Mycophenolic acid,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,5,1,,,,,,,,,,,,,,3/3,Zhu Fourches LiuZ_SIDER,Positive,1,48.06786,0,0,2,3,5,0,6,0,43,3,8,23,15,61.89418,1.4393995,0,0,17,0,0,20,0,0,6,0,0,1.9800012,-2.4930747,-0.44796735,0.44840068,2.4982321,-2.3967304,-0.37837011,0.39338478,2.6164956,-2.2358148,-0.23489507,0.58271265,2.7654927,27.612141,6,0.25,6,44,3,24,5,6,0.25,35,0,17.145901,13.433198,10.905777,11.731687,10.86228,7.3217707,5.3611369,6.5292754,0,0,0.76541752,11,0,-0.78778189,-0.43129754,0.02203249,2.6268978,-0.88721699,-0.2870813,-0.034961373,2.7479439,-0.50155169,-0.18124905,0.19680396,2.8899016,19.326389,8.3927336,4.3456788,15.372139,6.6013179,3.3892071,4.4120164,6,2,1,0,2.23,-2.9957399,8.3790159,0,1,11,1,2,6,0,4.1100001,-4.1110001,2.1469243,-2.1469243,0.13832411,0.16706575,87.09214,59.669189,0,0,20.648346,29.416998,0,59.31506,14.463444,0,0,0,27.133842,20.542593,0.69290787,0.38159585,0.14979324,0.30709213,0.61840415,0.15729889,220.53984,121.45494,47.676434,97.741776,196.82668,50.065342,0.45454547,0.83333331,4.1100001,-4.1110001,0.16034064,0.15811238,0.49461269,0.21605237,0.19523552,0.50538731,0.78394765,0.31015179,157.42613,68.765495,62.139877,160.85548,249.51611,98.715607,6,1,2,0.16034064,0.15811238,1,2.9995899,36.385113,15.490929,34.862103,25.385227,36.604515,57.437847,0,17.643185,37.736813,98.065147,8.30511,58.724319,36.385113,25.385227,26.41473,0,95.17466,15.490929,102.0359,93.059998,0.43892586,5.5849624,3.3171146,8.7507792,318.28162,418.51797,16.070677,0,0,0,207.72752,31.920755,56.771439,320.341,1225,37,116,0.4761624,0.17051595,0.0,0,0,1 744,O1Cc2c(c(O)c(C\C=C(\CCC(OCCN3CCOCC3)=O)/C)c(OC)c2C)C1=O,Mycophenolate mofetil,,,1,Fourches,,,,,,,,,,,,,,I ,0,Rodgers,,,,2/3,Fourches LiuR Rodgers,Positive,1,67.864586,0,0,2,3,6,0,6,0,62,1,7,31,21,91.886673,1.4820431,0,0,23,0,0,31,0,1,7,0,0,1.3701863,-2.717108,-0.22683236,0.060382552,2.6442499,-2.8362839,-0.078190193,0.13217179,2.6188197,-2.4519973,0.051180623,0.20667723,2.8971598,45.449417,9,0.27272728,6,64,3,33,5,10,0.30303031,55,0,22.380104,18.492334,15.148418,15.974327,14.917923,10.616997,6.8611369,8.0292749,0,0,0.74497455,17,0,-0.84337306,-0.38604686,-0.099617444,2.7263722,-0.96267354,-0.27932385,-0.037,2.8124416,-0.51679295,-0.12941736,-0.025913494,2.9769895,25.619835,12.459259,6.7566791,21.684061,10.483671,5.6609983,7.3331795,8,1,1,0,1.937,-3.59744,11.545483,0,1,17,1,3,11,1,5.2600002,-5.2610002,2.8024127,-2.8024127,0.1059699,0.13461347,152.26143,130.11539,0,0,10.324173,29.416998,0,59.31506,14.463444,0,0,0,27.133842,17.782564,0.80795121,0.26926368,0.10189449,0.19204877,0.73073632,0.090154283,356.15533,118.69491,44.916405,84.657578,322.11798,39.741173,0.47058824,0.8888889,5.2600002,-5.2610002,0.12528518,0.15396312,0.47324106,0.14973579,0.13470533,0.52675897,0.85026419,0.3920536,208.61076,66.00547,59.379848,232.20213,374.80743,172.82228,9,1,3,0.12528518,0.15396312,1,2.79039,36.385113,18.615242,56.861881,118.09751,36.604515,57.437847,0,17.643185,37.736813,98.065147,11.36333,80.724098,39.50943,0,26.41473,0,95.17466,133.58844,102.0359,94.529999,0.36097246,6.044394,3.9308181,9.572176,440.8129,581.90039,32.141354,0,0,0,334.80145,34.424511,45.708275,433.50098,3259,48,156,0.54878211,0.52275729,0.2,1,1,1 745,O1Cc2c(cccc2)/C(/c2cc(ccc12)CC(O)=O)=C/CCN(C)C,Olopatadine,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,55.802238,0,0,3,4,4,0,12,0,48,2,6,25,20,67.042725,1.3967234,0,0,21,0,0,23,0,1,3,0,0,1.7270887,-2.607512,-0.54096413,0.57742298,2.497999,-2.6599433,-0.48720938,0.68431789,2.554775,-2.3219028,-0.36194003,0.73549139,2.7788849,29.997761,5,0.18518518,12,50,2,27,6,5,0.18518518,36,0,17.81119,14.658153,12.947229,14.526733,12.041714,8.4541531,6.3229675,8.4158163,0,0,0.69978684,11,0,-0.86318922,-0.40056816,0.051862877,2.7083356,-0.95306313,-0.31757033,0.11613717,2.8292794,-0.51704907,-0.19344239,0.16663161,2.994143,19.753086,9.2739229,5.2584882,15.025299,6.9679475,3.9145727,4.1878195,4,1,1,0,3.967,-3.62521,9.9029799,0,1,18,1,3,5,0,4.073,-4.0760002,1.8061216,-1.8061216,0.14613798,0.18796302,66.585495,74.764984,0,0,10.324173,14.708499,0,88.522659,73.529427,0,0,0,13.566921,10.271297,0.86127001,0.52768749,0.067669638,0.13872997,0.47231251,0.071060345,303.40256,185.8903,23.838217,48.870888,166.38315,25.032671,0.45454547,0.83333331,4.073,-4.0760002,0.1617972,0.19872424,0.58995461,0.36478215,0.10245768,0.41004539,0.63521785,0.30758771,207.82535,128.50307,36.093121,144.4481,223.77039,108.35498,6,0,3,0.1617972,0.19872424,0.16,3.6731601,10.999887,10.869778,23.862217,47.01038,12.7423,84.662781,0,141.14548,18.868406,26.169687,9.7948799,23.862217,14.124202,28.570801,17.985727,0,199.80855,26.185041,65.794373,49.77,0.42433795,5.7548876,3.2579582,9.0238533,352.27347,482.17395,2.503756,0,0,0,287.74307,14.708499,29.637598,337.41901,1448,41,128,0.15512305,0.41397282,0.2,0,0,0 746,O1Cc2c(cccc2)\C(\c2c1cccc2)=C/CCN(C)C,Doxepin ,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,A ,1,Rodgers,,,,3/4,Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,49.344654,0,0,1,1,2,0,12,0,42,0,2,21,19,53.528042,1.2744772,0,0,19,0,0,21,0,1,1,0,0,1.7133598,-2.607471,-0.55866694,0.60531753,2.4972813,-2.6599362,-0.45610291,0.71214736,2.5503006,-2.3218675,-0.4154999,0.7569229,2.7776551,26.853348,3,0.13043478,12,44,1,23,6,3,0.13043478,31,0,14.656489,12.672935,11.817472,13.372033,10.25402,7.4086318,5.7051773,7.7828231,0,0,0.6595217,9,0,-0.86318815,-0.3563616,0.050248101,2.6335905,-0.9530592,-0.27684131,0.14030114,2.7671812,-0.51704186,-0.1872661,0.16317685,2.9227657,15.879017,7.5130072,3.8548484,11.983418,5.5836325,2.8312824,3.1862381,2,0,1,0,4.165,-3.5943401,8.7207632,0,1,18,1,3,3,0,2.8599999,-2.862,1.2417873,-1.2417873,0.067881264,0.27338359,58.054726,70.329056,0,0,0,0,0,74.059212,98.03923,0,0,0,0,2.503756,0.99173641,0.57627153,0.0082636038,0.0082636038,0.42372847,0,300.48224,174.6022,2.503756,2.503756,128.38379,0,0.44444445,0.80000001,2.8599999,-2.862,0.14825174,0.28301886,0.70500398,0.38686597,0.048710704,0.29499599,0.61313403,0.2462853,213.60632,117.21497,14.75866,89.379654,185.77101,74.620995,5,0,3,0.14825174,0.28301886,1,4.0460901,10.999887,3.1243138,0,21.625153,9.5567245,65.794373,0,158.78867,18.868406,26.169687,8.6609001,0,14.124202,3.185575,14.800153,0,198.58333,18.439579,65.794373,12.47,0.48250595,5.523562,3.0281317,8.515563,302.98599,423.61456,2.503756,0,0,0,285.53452,0,2.503756,279.383,882,35,108,0.28029478,0.27029547,0.1,0,0,1 747,O1NC(=O)C(N)C1,Cycloserine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,13.084758,1,1,0,0,3,0,0,0,13,2,5,7,2,23.841053,1.8339273,0,0,3,0,0,6,0,2,2,0,0,2.3616965,-2.370683,-0.49962917,0.39348918,2.5752497,-2.721168,-0.49227604,0.34241,2.3146012,-2.1558573,-0.30422789,0.51838988,2.7984972,8.1132421,0,0,0,13,1,7,3,0,0,12,0,5.276021,3.678304,1.7844571,1.8618073,3.3045304,1.9771802,0.69692343,0.74158162,1,1,0.8881042,3,0,-0.83047342,-0.37025413,0.039718978,1.9884449,-1.3633709,-0.46934989,0.054200001,1.7830113,-0.5120073,-0.22641595,0.12383689,2.2013948,5.1428571,1.8518518,0.95999998,4.0753732,1.4009948,0.68908775,0.81565374,4,3,1,0,-1.5880001,0.14213,2.2697465,0,1,5,1,1,0,0,2.27,-2.27,1.089594,-1.089594,0.24167497,0.29169279,0,27.747452,20.383986,8.6190128,0,12.949531,0,0,0,0,0,5.3395767,19.46928,6.6511192,0.56099719,0.31099239,0.31099239,0.43900281,0.68900764,0.12801044,56.75045,31.459976,31.459976,44.409508,69.699982,12.949531,0.33333334,0.5,2.27,-2.27,0.25066081,0.43612334,0.1264943,0.31099239,0.31099239,0.87350571,0.68900764,0.56251329,12.796158,31.459976,31.459976,88.3638,69.699982,56.903824,2,0,1,0.25066081,0.43612334,1,-1.6249,53.52227,5.2587838,39.06295,20.926258,0,0,0,0,0,0,2.20701,35.080978,0,20.625084,3.9819686,32.897186,0,26.185041,0,64.349998,0.86312056,3.8073549,1.5451531,5.2775674,101.15996,114.95611,19.46928,0,0,10.885262,28.758026,12.949531,48.097031,102.09299,40,5,32,0.14576256,0.0017532659,0.0,0,0,0 748,O1[C@@H](C)C(=O)CC[C@@H]1O[C@@H]1[C@@H](O[C@@H](O[C@@H]2[C@@H](O[C@@H](O[C@@H]3c4c(cc5c(C(=O)c6c(cccc6O)C5=O)c4O)[C@@H](C(OC)=O)[C@](O)(C3)CC)C[C@@H]2N(C)C)C)C[C@@H]1O)C,Aclarubicin,0,Zhu LD,,,,,,,,,,,,,,0,Ekins,,,,,,,0/2,Zhu Ekins,Negative,0,122.39003,0,0,4,6,15,0,12,0,111,4,19,58,35,165.51968,1.4911684,0,0,42,0,0,53,0,1,15,0,0,1.0691633,-2.8050377,-0.49326134,0.54122651,2.81394,-2.9043462,-0.48307273,0.49357131,2.8073251,-2.5754385,-0.35072848,0.66402018,3.0314555,77.163971,9,0.140625,12,117,4,64,5,10,0.15625,101,0,41.954571,33.707043,26.980246,28.427475,27.469492,19.886326,13.547383,15.425671,13,0,0.78172261,24,0,-0.85635203,-0.42342991,0.042210396,3.3193829,-0.96109241,-0.33671272,0.019285271,3.3318973,-0.52924967,-0.21225601,0.15657772,3.5429015,46.006348,18.612246,8.9270744,39.676476,16.008242,7.663897,10.950872,16,4,0,2,4.1620002,-6.5695801,20.429878,0,1,39,0,7,16,4,10.191,-10.192,5.7354612,-5.7354612,0.047455963,0.067818373,214.76816,113.46539,14.714787,58.840282,41.296692,14.708499,0,138.14008,43.257484,0,0,0,54.267685,48.596455,0.78590643,0.38307336,0.13862054,0.2140936,0.61692667,0.075473048,583.18616,284.26169,102.86414,158.86932,457.79382,56.005188,0.5,1,10.191,-10.192,0.0646649,0.079474099,0.55978346,0.21063226,0.13862054,0.44021654,0.78936774,0.30159599,415.39041,156.30083,102.86414,326.6651,585.7547,223.80096,12,1,7,0.0646649,0.079474099,0.86206895,3.2532001,101.54091,27.932611,193.09702,0,66.837883,101.17825,4.4107962,70.572739,119.67908,143.79091,20.13382,172.44807,104.66522,0,108.85312,0,183.78317,24.808296,234.4823,217.05,0.23327866,7,4.3087921,11.425371,742.05548,1038.5756,69.290222,0,0,0,477.4621,86.71331,123.55791,811.87799,14870,118,324,0.032670557,0.85829628,0.9,4,4,0 749,O1[C@@H](C)[C@@H](O)[C@@H](N)C[C@@H]1O[C@@H]1c2c(C[C@](O)(C1)C(=O)C)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O,Daunorubicin,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,75.976997,0,0,3,5,11,0,12,0,67,5,16,38,23,103.94528,1.5514221,0,0,27,0,0,29,0,1,10,0,0,1.4793882,-2.753577,-0.53719223,0.5836212,2.7697923,-2.9030044,-0.46358207,0.57675326,2.7523508,-2.5258784,-0.3810913,0.73512715,2.9897032,39.665005,4,0.095238097,12,71,3,42,5,4,0.095238097,56,0,27.678915,21.055817,16.240122,17.557596,17.889772,12.242021,8.8121138,10.599972,6,0,0.80800569,14,0,-0.82896692,-0.44138113,0.057927012,3.0557184,-1.3636991,-0.35582769,0.054200001,3.0929489,-0.52195537,-0.20312086,0.17964767,3.298321,29.490931,11.008265,4.921875,24.036072,8.9199123,3.9719265,5.642096,11,6,0,3,1.327,-4.0395002,13.127082,0,1,27,0,5,7,4,7.3439999,-7.3449998,3.8991499,-3.8991499,0.055743646,0.099430688,114.11465,89.369827,17.238026,36.530468,41.296692,0,0,51.958797,24.509808,0,0,0,40.700764,45.232548,0.723984,0.35231882,0.18642589,0.27601597,0.64768118,0.08959008,333.72159,162.40192,85.933311,127.23,298.54965,41.296692,0.5,1,7.3439999,-7.3449998,0.076252721,0.13478556,0.51435918,0.2757667,0.18642589,0.48564082,0.72423327,0.29921493,237.09468,127.1151,85.933311,223.8569,333.83649,137.92358,7,1,5,0.076252721,0.13478556,0.57894737,1.12437,145.43799,17.062834,71.307762,0,66.837883,54.252274,0,52.929554,44.20546,82.382317,13.04536,93.586426,112.54079,0,66.758156,32.897186,109.53477,17.062834,102.0359,185.84,0.32014427,6.3923173,3.5523336,10.250303,460.95157,652.87408,48.212032,0,0,0,260.0282,40.084057,120.22221,527.526,4100,81,216,0.088324755,0.21672204,0.2,0,0,0 750,O1[C@@H](C)[C@@H](O[C@H]2OCCCC2)[C@@H](N)C[C@@H]1O[C@H]1c2c(C[C@](O)(C1)C(=O)CO)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O,Pirarubicin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,91.71534,0,0,3,5,13,0,12,0,82,5,18,45,27,125.54994,1.5310968,0,0,32,0,0,37,0,1,12,0,0,1.2519755,-2.7767434,-0.54087657,0.59705687,2.7851436,-2.9089231,-0.52165729,0.61712551,2.7560265,-2.5477891,-0.42396665,0.73453552,3.0036812,52.242661,7,0.14,12,87,3,50,6,7,0.14,72,0,32.206013,24.985197,19.353006,20.670479,21.483419,15.057633,10.573915,12.339119,7,0,0.8021543,18,0,-0.82882059,-0.43688518,0.0686782,3.1406634,-1.3637207,-0.34425932,0.054200001,3.1643648,-0.52803624,-0.22702497,0.17959841,3.3747149,34.848,14.08518,6.4145455,29.362326,11.81971,5.3672824,7.7123146,13,6,0,3,2.2090001,-4.9523001,15.621528,0,1,33,0,6,12,5,8.4639997,-8.4650002,4.6652827,-4.6652827,0.046589423,0.083043396,126.91081,120.74312,37.094246,47.685375,41.296692,0,0,59.31506,24.509808,0,0,0,40.700764,50.240063,0.75890887,0.31862715,0.16580036,0.24109115,0.68137288,0.075290784,416.25842,174.76569,90.940826,132.23752,373.73026,41.296692,0.5,1,8.4639997,-8.4650002,0.066162571,0.11695216,0.50788713,0.24088167,0.16580036,0.49211287,0.75911832,0.32631251,278.57404,132.12262,90.940826,269.92191,416.37332,178.98108,9,1,6,0.066162571,0.11695216,0.64444447,1.64767,145.43799,17.062834,101.83404,41.852516,66.837883,54.252274,0,52.929554,100.81068,49.056297,15.43226,115.5862,112.54079,0,75.284653,32.897186,166.13998,58.915352,68.709885,204.3,0.28376898,6.643856,3.8893032,10.717468,548.49591,782.44666,53.219543,0,0,0,322.16217,54.792557,125.22971,627.64301,6930,92,252,0.095727354,0.47770631,0.7,2,3,1 751,O1[C@@H](C)[C@H](C)[C@H](O)[C@H](\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C(O)=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC1=O)C,Amphotericin B,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,7,1,,,,,,0,Ekins,,,,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers(NA),Positive,1,146.12988,0,0,3,5,17,0,0,0,138,13,30,65,43,198.56664,1.4388887,0,0,47,0,0,73,0,1,17,0,0,1.7104591,-2.7829115,-0.53821701,0.61682785,2.8334618,-2.9567969,-0.56391329,0.60076272,2.7534568,-2.572612,-0.41134253,0.70382398,3.0326126,88.724113,3,0.044776119,0,140,9,67,4,3,0.044776119,131,0,48.431782,37.578251,29.632063,31.603355,30.615496,22.317848,16.982801,19.398651,19,0,0.74977797,25,0,-0.82156199,-0.37496397,0.10052017,3.2342653,-1.3638116,-0.36706343,0.11430997,3.2051303,-0.53447831,-0.22951142,0.17325909,3.4370265,59.309422,30.011343,20.706675,52.864647,26.700695,18.398724,21.715734,18,13,0,3,2.674,-4.2048202,23.743616,0,1,46,0,2,31,4,14.066,-14.066,7.5112119,-7.5112119,0.035640083,0.052148607,167.03223,194.40262,22.142954,12.263453,113.5659,29.416998,0,63.599297,209.06401,0,0,0,27.133842,102.10909,0.71062291,0.42722788,0.13738573,0.28937709,0.57277215,0.15199137,668.50452,401.90622,129.24294,272.22583,538.82416,142.98289,0.28,0.3888889,14.066,-14.066,0.046850562,0.070382483,0.58208305,0.31976387,0.16343975,0.41791692,0.6802361,0.25447717,547.58325,300.81158,153.75273,393.14716,639.91876,239.39441,18,1,3,0.046850562,0.070382483,0.44615385,0.71170002,286.74945,15.490929,188.32489,25.385227,13.232388,0,0,247.00458,150.94725,133.30406,23.69912,91.723984,253.85226,38.617615,96.600914,32.897186,397.95181,15.490929,133.30406,319.60999,0.20292571,7.0660892,4.4280367,11.796713,940.73035,1232.4862,21.07819,0,0,0,588.7066,47.737797,201.62373,924.091,22044,103,318,0.25772941,0.92407858,0.6,4,1,1 752,O1[C@@H](C)[C@H](C)[C@H](O)[C@H](\C=C\C=C\CC\C=C\C=C\C=C\C=C\[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@@H](O)[C@H]2C(O)=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC1=O)C,Nystatin,1,Zhu LD,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,1/4,Zhu LiuZ_SIDER Rodgers Chen,Negative,0,147.46347,0,0,3,5,17,0,0,0,140,13,30,65,43,200.38568,1.4313263,0,0,47,0,0,75,0,1,17,0,0,1.7102447,-2.7826798,-0.54208088,0.61753124,2.8345809,-2.9568179,-0.54581058,0.5990898,2.7525017,-2.572854,-0.42083058,0.70991856,3.0329843,90.910522,3,0.044776119,0,142,8,67,4,3,0.044776119,134,0,48.431782,37.837765,29.891577,31.603355,30.615496,22.634344,17.299297,19.398651,19,0,0.74783272,25,0,-0.82156217,-0.38509372,0.093832456,3.2418575,-1.3638117,-0.36823428,0.10600166,3.2156231,-0.53431499,-0.22416791,0.17691772,3.4446809,59.309422,30.011343,20.706675,53.533485,27.044081,18.638016,22.273293,18,13,0,3,2.2060001,-4.0897398,23.785416,0,1,46,0,2,32,4,14.042,-14.042,7.5026746,-7.5026746,0.035680637,0.052207965,175.39246,185.87184,22.142954,12.263453,113.5659,29.416998,0,89.703232,184.5542,0,0,0,27.133842,102.10909,0.71106017,0.42827433,0.13717814,0.28893986,0.57172567,0.15176171,669.92816,403.50037,129.24294,272.22583,538.65363,142.98289,0.28,0.3888889,14.042,-14.042,0.046930637,0.07050278,0.55669987,0.29326606,0.18920745,0.4433001,0.70673394,0.25409266,524.49701,276.30179,178.26254,417.65695,665.85217,239.39441,18,1,3,0.046930637,0.07050278,0.43076923,0.9357,286.74945,15.490929,188.32489,25.385227,13.232388,0,0,211.71822,188.68405,133.30406,23.708521,91.723984,253.85226,38.617615,96.600914,32.897186,400.40225,15.490929,133.30406,319.60999,0.20292571,7.0660892,4.4280901,11.796499,942.15399,1238.3878,21.07819,0,0,0,588.7066,47.737797,201.62373,926.10699,22046,103,318,0.1404615,0.9257136,0.6,4,1,0 753,O1[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1Oc1c2c(ccc1)[C@H](c1c(C2=O)c(O)cc(c1)C(O)=O)[C@H]1c2c(C(=O)c3c1cccc3O[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O)c(O)cc(c2)C(O)=O,Sennoside,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,115.29813,0,0,3,5,20,0,24,0,100,14,34,62,36,152.04848,1.5204848,0,0,42,0,0,38,0,0,20,0,0,1.2081107,-2.7071633,-0.72679061,0.76999027,2.782042,-2.9098845,-0.79094046,0.66584051,2.7061012,-2.510056,-0.59747154,0.85868025,2.9626901,53.037865,9,0.13043478,24,107,4,69,4,9,0.13043478,79,0,44.634216,31.748468,23.115919,25.80579,29.47858,18.983667,13.268632,16.715477,12,0,0.8562727,19,0,-0.79168862,-0.49198925,0.19695427,3.2542398,-0.95538127,-0.41197225,0.13075632,3.3149679,-0.52252495,-0.2816112,0.26118353,3.520124,48.456627,19.544321,8.7278109,38.921249,15.639273,6.9659085,9.8177423,20,12,0,3,0.152,-6.05548,20.264685,0,1,44,0,8,13,5,14.002,-14.006,7.3883896,-7.3883896,0.039430216,0.053105775,12.947851,174.94009,39.239429,39.226856,123.89007,29.416998,0,82.363579,49.019615,0,0,0,54.267685,103.22551,0.56134969,0.40770787,0.22227921,0.43865028,0.59229213,0.21637109,397.73743,288.8764,157.49319,310.80026,419.66129,153.30707,0.47368422,0.89999998,14.002,-14.006,0.045279246,0.048550621,0.40840247,0.40770787,0.22227921,0.5915975,0.59229213,0.36931831,289.36856,288.8764,157.49319,419.16913,419.66129,261.67593,10,1,8,0.045279246,0.048550621,0.74193549,-1.0956,275.85205,26.86615,90.801971,92.622971,127.30461,0,8.8215923,176.43184,0,20.973713,20.23576,117.44864,275.85205,50.770454,130.45325,0,176.43184,68.718666,0,347.95999,0.22316766,7.1085243,3.9564242,11.686922,708.53766,1007.5599,37.148865,0,0,0,330.2066,75.751038,227.08575,862.74597,14775,132,350,0.032658979,0.34507677,0.6,3,2,1 754,O1[C@@H](C\C=C\C=C\[C@H](O)[C@@H](C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](O)(C3)C)[C@H](N(C)C)[C@H]2O)[C@@H](OC)[C@H](OC(=O)C)CC1=O)C)C,Josamycin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,133.05872,0,0,3,5,13,0,0,0,127,3,16,58,36,180.99408,1.4251502,0,0,42,0,0,69,0,1,15,0,0,1.9479383,-2.8117142,-0.44927096,0.54830277,2.8379006,-2.9522791,-0.41306177,0.46739313,2.7684326,-2.590008,-0.36391556,0.63675237,3.0450945,96.571281,12,0.2,0,129,6,60,4,14,0.23333333,123,0,43.482033,36.054829,29.366997,30.247829,27.178886,20.410759,13.821005,14.766163,16,0,0.73935324,23,0,-0.85206783,-0.35986349,0.048886985,3.4173288,-0.96996385,-0.28923589,-0.008212422,3.3801074,-0.5334084,-0.19227813,0.12719627,3.6196258,52.345001,24.740761,15.946746,47.773567,22.542904,14.513669,18.568188,16,3,0,2,3.51248,-5.1556301,21.353077,0,1,28,0,2,29,3,10.096,-10.096,5.9581642,-5.9581642,0.044477876,0.065035783,261.79166,121.67963,47.294914,22.309816,30.972517,44.125496,0,138.87071,105.26265,0,0,0,40.700764,56.89959,0.80147505,0.39283904,0.11219621,0.19852492,0.60716099,0.086328715,697.20935,341.7337,97.600349,172.69836,528.17401,75.098015,0.47826087,0.91666669,10.096,-10.096,0.065273374,0.080229796,0.58421665,0.16854657,0.1403714,0.41578335,0.83145344,0.27541196,508.2146,146.61996,122.11016,361.69318,723.28778,239.58301,12,1,3,0.065273374,0.080229796,0.63793105,3.0134001,76.155678,26.360706,289.31467,0,13.232388,101.17825,0,70.572739,113.21043,266.60812,20.98514,183.44797,79.279991,13.232388,85.721466,0,183.78317,23.236393,387.93158,206.05,0.22208287,6.9068904,4.2164636,11.456266,869.90778,1119.9059,66.786461,0,0,0,594.72028,103.11224,107.48723,828.00598,14434,98,290,0.49167305,0.93117172,0.5,4,4,1 755,O1[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3OC[C@@](O)(C)[C@H](NC)[C@H]3O)[C@H](NCC)C[C@@H]2N)[C@H](N)CC=C1CN,Netilmicin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/3,Zhu Fourches Rodgers,Positive,1,75.412514,0,0,3,5,12,0,0,0,74,8,20,33,19,116.34013,1.5721638,0,0,21,0,0,41,0,5,7,0,0,1.7415147,-2.8264959,-0.52202916,0.58103895,2.8459973,-3.0132093,-0.50850999,0.55964512,2.6888051,-2.5968676,-0.40011248,0.67916685,3.0616446,51.825485,8,0.22857143,0,76,1,35,5,8,0.22857143,75,0,24.336134,19.593071,13.886387,14.093493,15.621759,11.610726,6.4578905,6.7239099,11,0,0.7620129,14,0,-0.84552681,-0.37263066,0.075690985,3.1302652,-1.3657498,-0.40638158,0.091087595,3.0303581,-0.52463728,-0.21709391,0.1377092,3.3361399,27.585306,11.823145,6.2283735,26.925045,11.531195,6.0711508,9.4084215,12,11,0,2,-3.1819999,0.44288,11.853845,0,1,18,0,3,13,4,9.1960001,-9.1960001,4.2892432,-4.2892432,0.049033463,0.090118989,100.52658,76.620979,88.571815,22.309816,30.972517,0,0,72.581322,31.002581,0,0,0,0,53.544785,0.82249129,0.33001187,0.11245824,0.17750873,0.66998816,0.065050498,391.6131,157.12868,53.544785,84.517303,319.00171,30.972517,0.5,1,9.1960001,-9.1960001,0.060896043,0.1076555,0.40181866,0.15596192,0.13819678,0.59818131,0.84403807,0.45998454,191.31808,74.258209,65.79969,284.81232,401.87219,219.01263,7,1,3,0.060896043,0.1076555,0.39393941,-3.2007,210.86874,0,102.85503,57.805416,0,38.140617,0,17.643185,37.736813,66.652031,11.9631,43.99955,76.155678,36.0215,64.098907,98.691559,55.379993,57.805416,99.549217,199.73,0.3442024,6.129283,3.6015744,9.8250914,476.1304,624.11932,10.015024,0,0,0,271.89014,29.416998,115.30841,475.58698,3140,59,172,0.19722937,0.34856874,0.4,0,0,1 756,O1[C@@H]2C[C@@H]3[C@@H]4[C@H]([C@@]5(C(=CC(=O)C=C5)CC4)C)[C@@H](O)C[C@]3(C)[C@@]2(N=C1C)C(=O)COC(=O)C,Deflazacort,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,70.582581,0,0,2,2,5,0,0,0,63,1,6,32,21,91.38237,1.4505138,0,0,25,0,0,31,0,1,6,0,0,1.490828,-2.9196169,-0.48213342,0.43724492,2.9919281,-2.895112,-0.42532948,0.46342856,2.9979069,-2.6745312,-0.30939493,0.61192,3.2259955,41.915417,3,0.083333336,0,67,6,36,3,4,0.11111111,61,0,23.051678,19.090004,16.154337,16.930357,15.025365,11.548123,9.2977123,10.229418,8,0,0.75322884,14,0,-0.7999264,-0.38450268,0.010830371,3.3895469,-0.941028,-0.33274662,-0.00096529716,3.4141042,-0.53636318,-0.20777708,0.14414227,3.6158063,23.728395,8.0149384,3.2950385,20.030556,6.7270684,2.7543757,4.2108417,7,1,1,0,2.3340001,-4.6348801,11.651555,0,1,24,1,5,3,1,4.7810001,-4.7820001,2.5575993,-2.5575993,0.10143505,0.15305197,116.85155,39.667561,27.900824,16.917038,10.324173,14.708499,0,78.062737,51.958797,0,0,5.6825762,40.700764,12.775052,0.79739827,0.45525238,0.14236182,0.20260173,0.54474765,0.060239915,331.35852,189.17993,59.15839,84.191063,226.36964,25.032671,0.5,1,4.7810001,-4.7820001,0.13783728,0.1455458,0.63113374,0.23614906,0.17716739,0.36886629,0.76385093,0.19169889,262.26736,98.131645,73.621834,153.28223,317.41794,79.660393,7,1,5,0.13783728,0.1455458,0.4375,2.5632,25.385227,23.935287,106.52372,20.926258,13.232388,19.971104,0,52.929554,75.473625,133.30406,11.57418,93.586426,42.170757,13.232388,16.122873,0,128.40317,44.861546,133.30406,102.26,0.36708876,6.1699252,3.4225736,9.7331848,415.54959,586.17505,46.383339,0,0,0,276.10294,49.582581,59.95026,441.52399,2550,70,190,0.020412983,0.31243584,0.4,2,0,0 757,O1[C@@H]2C[C@H](OC)[C@@]3([C@H]([C@H](OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(OC(C)(C)C)=O)c5ccccc5)C(=C([C@@H](OC)C3=O)C4(C)C)C)[C@]2(OC(=O)C)C1)C,Cabazitaxel,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,129.5352,0,0,3,5,10,0,12,0,117,3,13,60,40,170.92159,1.4608682,0,0,45,0,0,57,0,1,14,0,0,1.4489237,-2.9191954,-0.48402271,0.54136908,2.9890473,-3.034251,-0.41336012,0.56098557,2.8897924,-2.7068186,-0.3482312,0.64188933,3.1959596,81.174797,10,0.15384616,12,122,6,65,5,16,0.24615385,104,0,44.164196,35.807034,29.513626,31.507343,28.066425,20.106167,14.556637,16.990271,11,0,0.75831109,18,0,-0.84325969,-0.38820657,0.055200256,3.6435912,-1.1308191,-0.27528659,0.050572887,3.6127331,-0.57568252,-0.20408742,0.13627611,3.8585756,49.434319,19.076893,9.2471066,41.213646,15.853431,7.6676507,10.889628,15,3,0,2,4.8039999,-7.7947202,21.727295,0,1,32,0,6,11,5,10.47,-10.47,5.6993175,-5.6993175,0.063466765,0.067557074,212.05035,139.44669,9.8098574,21.982462,20.648346,44.125496,19.199511,124.87382,135.53459,0,0,13.566921,56.771439,30.694508,0.77675235,0.43615246,0.12191672,0.22324766,0.56384754,0.10133094,643.69775,361.44128,101.03287,185.00623,467.26273,83.973351,0.5,1,10.47,-10.47,0.074498564,0.069723018,0.63313442,0.27779222,0.12724683,0.36686558,0.72220778,0.23961876,524.68103,230.20752,105.44995,304.02298,598.49646,198.57303,9,1,6,0.074498564,0.069723018,0.5,4.6633,68.781204,36.240639,187.39777,20.926258,34.644161,77.138885,0,176.43184,41.718781,290.47034,21.32958,196.3103,50.770454,22.421547,55.536163,0,214.16866,57.166897,337.37585,202.45,0.2241684,7.022368,3.9450545,11.582225,828.70398,1102.3761,75.345871,0,0,5.6825762,586.83826,81.798553,108.16229,835.94397,13570,125,334,0.16095664,0.9220975,0.7,4,4,1 758,O1[C@@H]2O[C@@]3(OO[C@]24[C@@H](CC[C@H]([C@@H]4CC3)C)[C@@H](C)[C@H]1OC(=O)CCC(O)=O)C,Artesunate,1,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,58.526203,0,0,2,4,7,0,0,0,55,2,9,27,14,78.658226,1.4301496,0,0,19,0,0,28,0,0,8,0,0,1.5660239,-2.895472,-0.51028347,0.47141406,2.9629285,-2.9343607,-0.42981988,0.51738971,2.9482374,-2.6785045,-0.32939526,0.60545748,3.1704035,40.189796,4,0.13333334,0,58,2,30,3,5,0.16666667,56,0,19.396976,16.011694,12.706742,12.861443,12.749474,9.8639584,7.3061309,7.4155207,8,0,0.79249775,12,0,-0.79236633,-0.44200149,0.029750092,3.2242112,-0.89760411,-0.33750305,0.037716661,3.2362733,-0.53833002,-0.22847082,0.12511471,3.419625,20.280001,7.3562698,3.4380164,18.924694,6.8456969,3.192843,4.7982488,8,1,1,0,3.721,-3.57458,9.2937717,0,1,19,1,4,5,0,3.9000001,-3.9000001,2.5025389,-2.5025389,0.10584784,0.13236886,132.73859,8.5307722,0,22.309816,11.432717,29.416998,0,44.851616,37.495354,0,7.2334704,7.2334704,29.637598,12.775052,0.73666698,0.40513414,0.14446481,0.26333305,0.59486586,0.11886823,253.15962,139.22656,49.646122,90.495834,204.42889,40.849716,0.5,1,3.9000001,-3.9000001,0.16897435,0.16666667,0.6506992,0.16551343,0.16551343,0.3493008,0.8344866,0.18378738,223.61633,56.879593,56.879593,120.03912,286.77588,63.159534,6,1,4,0.16897435,0.16666667,0.4074074,2.6024001,0,15.490929,125.20834,25.385227,17.643185,0,0,0,113.21043,99.978043,8.9789801,108.15533,0,43.028412,17.053005,0,113.21043,15.490929,99.978043,100.52,0.41024774,5.9068904,3.3290002,9.2235947,343.65546,485.0802,33.041374,0,0,0,191.91048,62.446297,60.175217,384.42499,1700,57,154,0.1510704,0.078247018,0.1,0,0,1 759,O1[C@@H]2[C@]34CC[N@@]([C@H](Cc5c3c1c(O)cc5)[C@]4(O)CCC2=O)C,Oxymorphone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,46.897068,0,0,2,2,5,0,6,0,41,2,7,22,16,61.462143,1.4990766,0,0,17,0,0,19,0,1,4,0,0,1.7053354,-2.8864355,-0.56185454,0.56678975,2.9324114,-2.9906721,-0.52469438,0.5713774,2.8615611,-2.6431248,-0.34787413,0.76821142,3.1693695,25.624933,0,0,6,45,1,26,2,0,0,38,0,15.275657,12.503073,10.344935,10.991199,10.487836,7.9619751,5.8491707,6.6977072,4,0,0.77506828,8,0,-0.85216606,-0.43209392,0.016636977,3.1232376,-0.96354824,-0.37647754,0.027793195,3.1199577,-0.52123398,-0.22689648,0.19716555,3.3611555,14.352071,4.3388429,1.4660494,12.279867,3.683208,1.2374147,2.0558774,5,2,1,0,0.49900001,-1.80001,7.8311472,0,1,22,1,5,0,1,3.5420001,-3.543,1.8524584,-1.8524584,0.11736931,0.20838286,73.771217,12.796158,21.821968,8.458519,20.648346,0,0,76.998398,12.254904,0,0,0,13.566921,18.038837,0.7977432,0.46780181,0.12233448,0.20225677,0.53219819,0.079922296,206.10117,120.85906,31.605757,52.254105,137.4962,20.648346,0.5,1,3.5420001,-3.543,0.12704687,0.22861981,0.59282994,0.23430002,0.12233448,0.40717006,0.76569998,0.28483558,153.16074,60.532646,31.605757,105.19453,197.82262,73.588768,4,1,5,0.12704687,0.22861981,0,0.74517,61.77034,8.8119249,34.312836,18.439579,6.37115,51.765594,0,35.286369,56.605217,10.486856,7.8130598,23.862217,64.894653,0,27.308624,0,110.75999,24.12719,32.897186,70,0.49213955,5.7004399,2.5972579,8.7005072,258.35526,388.79413,16.070677,0,0,0,185.54213,8.458519,43.204517,301.34198,788,55,140,0.11310071,0.079466432,0.0,0,0,1 760,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)C=C[C@@H]2O,Codeine,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,49.188652,0,0,1,1,4,0,6,0,43,1,5,22,18,61.27718,1.4250507,0,0,18,0,0,21,0,1,3,0,0,1.6325682,-2.869828,-0.51379913,0.55871707,2.8828642,-2.9332697,-0.49062979,0.60575747,2.8519418,-2.6109014,-0.3690758,0.69716179,3.1368854,28.769346,1,0.03846154,6,47,1,26,3,1,0.03846154,40,0,15.060114,12.951046,11.240123,12.068549,10.663869,8.1020937,5.7700558,6.8357353,5,0,0.73324329,9,0,-0.85621107,-0.39644083,0.048097219,3.0842936,-0.96093816,-0.34981346,0.10336601,3.1136432,-0.52226985,-0.19967616,0.13348821,3.3344891,14.352071,4.7619047,1.6435986,12.352807,4.0676036,1.3962564,2.2839236,4,1,1,0,1.201,-2.0596001,8.213685,0,1,22,1,5,1,1,3.378,-3.3800001,1.6809855,-1.6809855,0.125117,0.22912027,75.062866,38.388474,26.726896,0,10.324173,0,0,70.505623,36.764713,0,0,0,0,12.775052,0.91462052,0.44371232,0.047219209,0.085379459,0.55628771,0.038160253,247.44856,120.04539,12.775052,23.099226,150.50241,10.324173,0.44444445,0.80000001,3.378,-3.3800001,0.12374186,0.23964497,0.54908699,0.24473217,0.13781247,0.45091301,0.75526786,0.31310055,148.55428,66.211746,37.284859,121.99352,204.33604,84.708664,5,0,5,0.12374186,0.23964497,1,1.50107,47.385002,3.1243138,16.919268,18.439579,10.781946,87.14946,0,70.572739,18.868406,10.486856,8.2463799,0,50.509315,4.4107962,33.777275,0,108.30955,18.439579,68.281059,41.93,0.49213955,5.7004399,2.7298632,8.6853304,270.54779,408.28195,5.0075121,0,0,0,231.86761,0,18.574432,299.37,824,51,136,0.31136081,0.13145483,0.0,0,0,1 761,O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)CC[C@@H]2O,Dihydrocodeine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,50.52224,0,0,2,2,4,0,6,0,45,1,5,22,18,63.277927,1.4061762,0,0,18,0,0,23,0,1,3,0,0,1.6318283,-2.9157617,-0.54092562,0.54927754,2.9254248,-2.96594,-0.51940125,0.5271427,2.9082873,-2.6649027,-0.37558132,0.68216413,3.1734316,30.955761,1,0.03846154,6,49,0,26,3,1,0.03846154,43,0,15.060114,13.210559,11.499636,12.068549,10.663869,8.4185905,6.0865521,6.8357353,5,0,0.72766268,9,0,-0.85703868,-0.40142962,0.015381268,3.1548948,-0.96097249,-0.34699351,0.045227174,3.1859746,-0.52861369,-0.20912024,0.13870418,3.3953962,14.352071,4.7619047,1.6435986,12.833969,4.234375,1.4555842,2.4701746,4,1,1,0,1.783,-2.2771699,8.2583179,0,1,22,1,5,1,1,2.802,-2.8039999,1.6319702,-1.6319702,0.12861064,0.23847514,92.124405,34.76263,21.821968,0,10.324173,0,0,87.908249,12.254904,0,0,0,0,12.775052,0.91506743,0.41525769,0.046972048,0.084932558,0.58474231,0.037960511,248.87216,112.93821,12.775052,23.099226,159.03317,10.324173,0.44444445,0.80000001,2.802,-2.8039999,0.14275518,0.28887305,0.64156628,0.15333208,0.046972048,0.35843372,0.84666789,0.31146166,174.48767,41.701939,12.775052,97.483711,230.26944,84.708664,5,0,5,0.14275518,0.28887305,0.090909094,1.72507,47.385002,3.1243138,16.919268,18.439579,10.781946,87.14946,0,35.286369,56.605217,10.486856,8.2557802,0,50.509315,4.4107962,33.777275,0,110.75999,18.439579,68.281059,41.93,0.49213955,5.7004399,2.7298632,8.6853304,271.97137,414.18365,5.0075121,0,0,0,231.86761,0,18.574432,301.38599,824,51,136,0.3050417,0.16396059,0.0,0,0,1 762,O1[C@@H]2[C@]34[C@H]([C@H]([N@](CC3)C)Cc3c4c1c(OC(=O)C)cc3)C=C[C@@H]2OC(=O)C,Diamorphine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,57.406239,0,0,2,2,4,0,6,0,50,0,4,27,19,74.302582,1.4860516,0,0,21,0,0,23,0,1,5,0,0,1.543286,-2.8695059,-0.50652194,0.55081677,2.8849978,-2.9325769,-0.43250793,0.57025629,2.8531332,-2.6111023,-0.3479479,0.68893814,3.1380181,34.787762,2,0.064516127,6,54,3,31,2,4,0.12903225,45,0,18.921921,15.728578,13.240123,14.22325,12.913558,9.4878454,6.7700558,7.9904356,5,0,0.76001358,10,0,-0.85614091,-0.4257282,0.025819864,3.1290812,-0.95980853,-0.35383272,0.081749551,3.1549454,-0.52068937,-0.19814761,0.14574383,3.3779576,18.992716,6.7680135,2.734843,15.659592,5.5364428,2.2241161,3.2110529,6,0,1,0,1.767,-2.9808099,9.7978868,0,1,22,1,5,2,1,4.138,-4.1389999,2.0596659,-2.0596659,0.12821093,0.16254355,113.15288,25.592316,26.726896,0,0,29.416998,0,70.505623,36.764713,0,0,0,29.637598,5.0075121,0.80979443,0.42135847,0.10286415,0.1902056,0.57864153,0.087341458,272.74243,141.91545,34.645111,64.062111,194.88908,29.416998,0.40000001,0.66666669,4.138,-4.1389999,0.15925568,0.19569944,0.59038925,0.26152202,0.17563576,0.40961072,0.73847795,0.23397496,198.84578,88.081802,59.154919,137.95876,248.72273,78.803833,6,0,5,0.15925568,0.19569944,0.2962963,1.98857,21.999775,18.615242,75.643585,18.439579,10.781946,51.765594,0,70.572739,18.868406,77.138885,9.6767998,58.724319,25.12409,4.4107962,33.777275,0,108.30955,33.930508,99.549217,65.07,0.41972107,5.9541965,3.1081665,9.2624331,336.80453,486.06628,29.637598,0,0,0,255.02608,34.424511,29.637598,369.41699,1548,57,160,0.17820658,0.29519978,0.0,0,0,0 763,O1[C@@]2(C(OC1C1CCCCC1)CC1C3C([C@@]4(C(=CC(=O)C=C4)CC3)C)C(O)C[C@@]12C)C(=O)COC(=O)C(C)C,Ciclesonide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,91.272896,0,0,3,4,6,0,0,0,83,1,7,39,28,109.2618,1.3164072,0,0,32,0,0,44,0,0,7,0,0,1.3202587,-2.921068,-0.49443686,0.48738128,3.0055995,-2.8994892,-0.4356786,0.48501709,3.0033498,-2.6769233,-0.33666012,0.63097173,3.2347767,56.723106,5,0.11363637,0,88,5,44,4,6,0.13636364,83,0,27.741911,23.818624,20.921921,21.620592,18.508528,15.16552,12.890918,13.712581,9,6,0.72626227,15,0,-0.79996163,-0.38898775,0.020088252,3.518743,-0.94588202,-0.31013697,0.0065615326,3.5417011,-0.53830123,-0.21698596,0.14690448,3.7359614,29.088842,10.616735,4.466939,25.973999,9.4506025,3.967483,6.2941012,7,1,1,1,5.4120002,-6.8685002,14.548993,0,1,30,0,6,7,3,4.7750001,-4.776,3.0164649,-3.0164649,0.087894894,0.12976958,149.28851,43.932945,14.951293,28.071947,10.324173,14.708499,0,76.71769,115.55809,0,0,0,40.700764,15.278809,0.84100682,0.4872216,0.10986453,0.15899321,0.5127784,0.049128685,428.52048,248.25536,55.979572,81.012245,261.27737,25.032671,0.46666667,0.875,4.7750001,-4.776,0.13801047,0.14237855,0.7089318,0.18635274,0.13825023,0.29106823,0.81364727,0.15281799,361.22394,94.95282,70.443016,148.30879,414.5799,77.865768,8,1,6,0.13801047,0.14237855,0.53846157,4.7038999,25.385227,19.120686,126.05011,20.926258,22.05398,3.185575,0,52.929554,169.81564,133.30406,14.32448,104.58631,25.385227,22.05398,24.649376,0,222.74521,40.046944,133.30406,99.129997,0.31887728,6.4594316,3.642009,10.313216,509.53271,744.49274,45.708275,0,0,0,359.56247,48.837795,59.275196,540.69696,4484,83,228,0.0331528,0.61368215,1.0,4,4,0 764,O1[C@@]2(CCC1=O)CCC1C3[C@@]4(OC4C[C@@]12C)[C@@]1(C(CC3C(OC)=O)=CC(=O)CC1)C,Eplerenone,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,67.055794,0,0,3,3,4,0,0,0,60,0,4,30,21,81.657845,1.3609641,0,0,24,0,0,30,0,0,6,0,0,1.4390398,-2.8653924,-0.47292405,0.39493603,3.0579748,-2.8751757,-0.41256037,0.37789989,3.0494974,-2.6368122,-0.30819151,0.56482947,3.2891097,41.418209,1,0.028571429,0,65,4,35,2,2,0.057142857,61,0,21.104084,17.993095,15.543606,15.982763,14.20591,11.421156,9.3483362,9.8349009,8,4,0.75854421,12,0,-0.7891978,-0.43278652,-0.025719233,3.4323883,-0.86258525,-0.3120726,-0.027822295,3.4598114,-0.53885788,-0.21792948,0.10432243,3.6491733,20.595919,6.3155556,2.2497609,18.247259,5.570982,1.9783999,3.388505,6,0,1,0,2.2260001,-3.0894201,10.75294,1,1,27,1,6,1,1,3.3670001,-3.3670001,2.1751952,-2.1751952,0.12214741,0.16712335,149.03493,26.231859,0,8.458519,0,29.416998,0,64.462784,39.703896,0,0,0,40.700764,7.5112681,0.7876209,0.41688085,0.13189948,0.21237911,0.58311915,0.080479637,287.892,152.37871,48.212032,77.629028,213.1423,29.416998,0.5,1,3.3670001,-3.3670001,0.19572319,0.16929017,0.69004864,0.18488787,0.13794164,0.30995139,0.81511211,0.17200974,252.22728,67.580406,50.42057,113.29375,297.94061,62.873177,6,1,6,0.19572319,0.16929017,0.06666667,3.1245,0,21.178539,111.05496,0,13.232388,38.569443,0,17.643185,150.94725,66.652031,10.5153,104.58631,0,13.232388,9.6542244,0,168.59042,21.178539,102.0359,82.199997,0.39430025,6.129283,3.182224,9.5720911,365.52103,546.43878,43.204517,0,0,0,254.04446,42.88303,43.204517,414.49799,1996,69,190,0.080820575,0.30301213,0.0,1,0,0 765,O1[C@@]2([C@H](OC1(C)C)C[C@@H]1[C@@H]3[C@H]([C@]4(C(=CC(=O)C=C4)CC3)C)[C@H](O)C[C@]12C)C(=O)CO,Desonide,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,68.389374,0,0,2,2,6,0,0,0,62,2,8,30,21,83.611298,1.3485693,0,0,24,0,0,32,0,0,6,0,0,1.5421839,-2.9207921,-0.49352452,0.48797345,3.0052378,-2.8993013,-0.43374252,0.48497108,3.0024579,-2.676589,-0.33618578,0.6281268,3.2344735,40.730625,2,0.05882353,0,66,4,34,4,2,0.05882353,62,0,21.689871,18.181757,15.654336,16.275656,13.982783,11.128462,9.2977123,10.074718,8,0,0.74425691,12,0,-0.79997408,-0.37913597,0.019295147,3.4211626,-0.94960344,-0.33961007,-0.00342993,3.4421747,-0.53677273,-0.21484621,0.14267196,3.6402035,21.82526,6.7586207,2.7334712,19.418913,5.9881864,2.4146681,3.8761356,6,2,1,0,3.118,-4.5021701,10.900918,0,1,24,1,5,2,1,4.4549999,-4.4559999,2.492975,-2.492975,0.084224433,0.15701938,98.103882,39.667561,14.951293,18.025583,20.648346,0,0,96.810417,51.958797,0,0,0,27.133842,20.542593,0.82383358,0.50650907,0.12292737,0.17616639,0.49349093,0.053239021,319.51752,196.44565,47.676434,68.324783,191.39665,20.648346,0.5,1,4.4549999,-4.4559999,0.12570146,0.15260324,0.67622161,0.22341473,0.16021945,0.32377839,0.77658528,0.16355895,262.26736,86.649689,62.139877,125.57496,301.19263,63.435078,6,1,5,0.12570146,0.15260324,0.40000001,2.3267,50.770454,11.375222,82.661507,20.926258,13.232388,3.185575,0,52.929554,75.473625,133.30406,10.82496,69.724205,50.770454,13.232388,16.122873,0,128.40317,32.301479,133.30406,93.059998,0.38632196,6.0874629,3.2612231,9.5549822,387.84232,559.63739,32.141354,0,0,0,276.10294,18.025583,59.275196,416.51398,2048,69,184,0.046262264,0.11888468,0.5,0,0,0 766,O1[C@@]2([C@H](O[C@H]1CCC)C[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]12C)C(=O)CO,Budesonide,0,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,,,,,,,1/4,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,71.482964,0,0,2,3,6,0,0,0,65,2,8,31,22,86.873993,1.3365229,0,0,25,0,0,34,0,0,6,0,0,1.50753,-2.9206207,-0.49599677,0.48807934,3.0031457,-2.8989565,-0.44798374,0.48498723,3.0016203,-2.6763875,-0.33663648,0.63003659,3.2326722,42.917038,4,0.11428571,0,69,4,35,5,4,0.11428571,65,0,22.181435,18.673321,16.145901,16.76722,14.707528,11.806973,9.9130678,10.690072,9,0,0.7371437,14,0,-0.79996681,-0.38051289,0.020088697,3.4226401,-0.94960707,-0.33107531,-0.0033310067,3.4451957,-0.53745395,-0.22154595,0.148894,3.6416054,22.775511,7.7654662,2.969322,20.344118,6.9092836,2.6343634,4.5342994,6,2,1,0,3.23,-4.7167201,11.421724,0,1,24,1,5,4,1,4.4549999,-4.4559999,2.5939832,-2.5939832,0.080944784,0.15090513,102.36926,43.932945,14.951293,28.071947,20.648346,0,0,68.016373,79.407791,0,0,0,27.133842,20.542593,0.8313278,0.48164141,0.11769797,0.16867217,0.51835859,0.050974205,336.7496,195.1006,47.676434,68.324783,209.9738,20.648346,0.5,1,4.4549999,-4.4559999,0.12570146,0.15260324,0.66519403,0.21391055,0.15340362,0.33480597,0.78608948,0.18140234,269.45306,86.649689,62.139877,135.62132,318.42471,73.481445,7,1,5,0.12570146,0.15260324,0.41935483,2.7168,50.770454,11.375222,91.188011,20.926258,13.232388,3.185575,0,52.929554,113.21043,99.978043,11.28666,69.724205,50.770454,13.232388,24.649376,0,166.13998,32.301479,99.978043,93.059998,0.37643659,6.129283,3.3656435,9.6427851,405.0744,584.06659,32.141354,0,0,0,278.31146,31.625538,59.275196,430.54099,2307,70,184,0.16232127,0.28929451,0.5,2,0,0 767,O1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@]2(C(=CC(=O)C=C2)CC3)C)CCC1=O)C,Testolactone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.849033,0,0,2,2,2,0,0,0,46,0,2,22,17,58.579239,1.2734617,0,0,19,0,0,24,0,0,3,0,0,1.5994295,-2.9376988,-0.50279421,0.38797876,2.9134922,-2.8884146,-0.42189845,0.46860313,2.9760919,-2.6894734,-0.28320944,0.56913286,3.162384,30.068968,0,0,0,49,4,25,2,0,0,45,0,15.53517,13.431487,12.206742,12.828063,10.422287,8.5839529,7.7674561,8.505785,5,0,0.70901799,11,0,-0.78477579,-0.42326578,0.0018802459,3.1577015,-0.84387451,-0.3135874,0.013960297,3.2330484,-0.52988398,-0.20933764,0.13682623,3.3884511,15.5232,5.25,2.3391812,13.203322,4.428946,1.9616512,2.6580365,3,0,1,0,3.6960001,-4.5992699,8.4135628,0,1,21,1,4,0,0,2.405,-2.4059999,1.3556805,-1.3556805,0.19376324,0.2276025,98.274422,12.796158,0,8.458519,0,14.708499,0,86.764053,33.211121,0,0,0,27.133842,2.503756,0.84376943,0.52708322,0.10441275,0.15623054,0.47291675,0.051817793,239.50427,149.61278,29.637598,44.346096,134.23759,14.708499,0.45454547,0.83333331,2.405,-2.4059999,0.27401248,0.23690774,0.76301575,0.24171485,0.15536721,0.23698422,0.75828516,0.081617013,216.58231,68.610847,44.10104,67.268059,215.23952,23.167019,6,1,4,0.27401248,0.23690774,0.31818181,3.5899,0,13.433075,58.724319,0,13.232388,3.185575,0,52.929554,113.21043,66.652031,8.3006001,58.724319,0,13.232388,3.185575,0,166.13998,13.433075,66.652031,43.369999,0.47938794,5.643856,3.0391724,8.6390305,283.85037,423.68176,27.133842,0,0,0,209.92751,25.670774,27.133842,300.39798,928,45,130,0.4806633,0.073672011,0.1,0,0,0 768,O1[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@H]1CC[C@@]2([C@@H]3[C@](CC[C@H]2C1(C)C)(C)[C@@]1(CC[C@@]2([C@H](C1=CC3=O)C[C@](CC2)(C(O)=O)C)C)C)C,Glycyrrhizin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,128.09317,0,0,3,5,16,0,0,0,120,11,27,58,36,169.18936,1.4099114,0,0,42,0,0,62,0,0,16,0,0,1.1473124,-3.0113649,-0.49187151,0.51540846,2.9839787,-2.9592402,-0.47124949,0.42267284,3.055855,-2.7592838,-0.30442598,0.57427341,3.2375827,79.274834,7,0.109375,0,126,5,64,4,7,0.109375,121,0,42.869148,34.367908,27.524216,28.040724,26.769707,20.744316,16.080387,16.575516,19,0,0.78205174,21,0,-0.79974085,-0.42477322,0.063516356,3.7861888,-0.95752132,-0.38574231,-0.0092052678,3.8444662,-0.54201812,-0.2286277,0.13769034,4.0057979,46.006348,15.612892,7.0874424,42.580193,14.430075,6.5442433,10.593713,16,8,0,3,1.91074,-7.3087502,20.069969,0,1,38,0,7,11,5,10.282,-10.282,6.2934656,-6.2934656,0.046312585,0.061395071,179.14621,56.089561,29.429573,40.578194,82.593384,44.125496,0,90.566727,133.44228,0,0,0,54.267685,72.15535,0.67645234,0.44789687,0.16158478,0.32354769,0.5521031,0.16196291,529.25256,350.43204,126.42303,253.14191,431.96243,126.71888,0.47619048,0.90909094,10.282,-10.282,0.064092591,0.066134997,0.57788152,0.18007091,0.16440757,0.42211846,0.81992912,0.2577109,452.13132,140.88647,128.63158,330.26315,641.508,201.63158,11,1,7,0.064092591,0.066134997,0.41379312,2.2456,126.92613,28.924004,214.71927,76.155678,13.232388,3.185575,0,17.643185,169.81564,233.2821,19.94384,139.44841,126.92613,89.388069,78.456421,0,187.45883,28.924004,233.2821,267.04001,0.23327866,7,4.184175,11.436048,782.39447,1052.2859,23.581945,0,0,0,448.90494,82.001015,172.81807,822.94196,13899,135,342,0.051272228,0.88401324,0.6,2,2,1 769,O1[C@H](C)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)C2)C[C@@H]1Oc1cc2c(c(O)c1C)c(O)c1c(C[C@@H]([C@H](OC)C(=O)[C@@H](O)[C@H](O)C)[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@](O)(C5)C)C4)C3)C1=O)c2,Plicamycin (Mithramycin),1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,3/3,Zhu Fourches LiuR,Positive,1,161.44427,0,0,3,5,24,0,10,0,152,11,35,76,45,220.38052,1.4498719,0,0,52,0,0,76,0,0,24,0,0,0.96770859,-2.7886987,-0.51692563,0.57564557,2.8198106,-2.895062,-0.52548188,0.47498074,2.7237496,-2.5743017,-0.38706219,0.66557842,3.0223861,106.07573,15,0.18072289,11,159,2,83,8,15,0.18072289,146,0,55.564938,43.980324,33.753746,34.786762,35.682594,26.03417,17.563093,18.974072,25,0,0.7997238,31,0,-0.80034196,-0.41653344,0.076583572,3.36904,-0.95404041,-0.38795045,-0.0078513594,3.3623745,-0.52912575,-0.2264353,0.15503517,3.5876567,62.05545,25.463451,13.356544,57.477356,23.560282,12.349459,17.818193,24,11,0,3,1.431,-6.6968799,25.873379,0,1,46,0,8,26,5,14.874,-14.875,8.9865055,-8.9865055,0.024187997,0.043294907,230.74059,196.06419,39.239429,72.691582,113.5659,0,0,187.60962,0,0,0,0,27.133842,112.98426,0.74114656,0.33440602,0.14297336,0.25885347,0.66559398,0.11588009,726.3454,327.72772,140.1181,253.68401,652.3017,113.5659,0.48387095,0.9375,14.874,-14.875,0.037649591,0.045714285,0.55137879,0.1724897,0.14297336,0.44862118,0.8275103,0.30564782,540.36743,169.04498,140.1181,439.66196,810.98444,299.54385,16,1,8,0.037649591,0.045714285,0.65789473,-0.24931,290.23737,11.375222,292.92929,0,37.829739,54.252274,0,40.432297,94.342026,282.33841,25.857531,157.72331,290.23737,4.4107962,184.35521,5.1459289,148.4968,11.375222,301.99197,358.20001,0.18803115,7.3750396,4.6534948,12.212621,980.02942,1356.9135,54.675159,0,0,0,588.27411,90.459534,203.91129,1085.156,32285,149,420,0.099544883,0.934762,0.7,4,4,1 770,O1[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCC)Cc2c3c([nH]c2)cccc3)CC(=O)N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](CC(O)=O)C)C(=O)N[C@@H](CC(=O)c2ccccc2N)C1=O,Daptomycin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,233.61809,0,0,3,5,26,0,15,0,216,26,52,115,52,366.64343,1.6974233,0,0,72,0,0,101,0,17,26,0,0,1.8355523,-2.7076359,-0.53774017,0.49346581,2.6926696,-2.8841438,-0.51638442,0.45743442,2.8101199,-2.4561975,-0.3383508,0.64723748,2.9272957,138.74991,35,0.29661018,16,219,20,118,10,39,0.33050847,183,0,85.759117,63.592281,44.050949,47.152515,54.351807,36.824165,22.434395,25.403784,13,0,0.80042791,38,0,-0.86279392,-0.45649469,0.079238392,3.3102064,-1.3705764,-0.41545552,0.058214813,3.198719,-0.53231204,-0.24365175,0.19869845,3.5394478,107.33553,57.579449,40.459938,80.302849,42.962242,30.133286,29.999916,43,25,0,3,-5.5089998,-10.64979,40.623272,1,1,47,0,3,56,5,29.124001,-29.125,14.339698,-14.339698,0.019909699,0.027370347,278.37128,196.21155,69.081619,146.36273,232.91429,73.542496,0,115.76487,150.97775,0,0,0,271.33841,63.211288,0.59881335,0.37633073,0.20938458,0.40118665,0.62366927,0.19180207,956.76978,601.29236,334.54971,641.00647,996.48395,306.45679,0.5,1,29.124001,-29.125,0.022627387,0.033991415,0.4163807,0.28671476,0.21977966,0.5836193,0.71328521,0.36383963,665.2832,458.10605,351.15872,932.49304,1139.6703,581.33435,19,1,4,0.022627387,0.033991415,0.9130435,-5.62183,358.21655,118.0379,531.43781,177.7859,34.644161,18.868406,0,163.07693,301.8945,136.06081,40.026051,488.2442,25.385227,356.87698,56.641457,73.268227,512.0199,194.2829,133.30406,702.02002,0.12916352,7.8826432,4.8472929,13.468511,1597.7762,2024.7832,217.07074,0,0,115.04105,720.4895,265.79822,471.95654,1620.693,91937,177,554,0.231968,0.98503202,0.5,2,3,1 771,O1[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C(=O)[C@@H](C[C@](O)(C)[C@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](OC)(C2)C)[C@@H](C)C1=O)C,Erythromycin (Erythromycin Lactobionate),1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,A ,1,Rodgers,1,1,Chen,7/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,121.32113,0,0,3,5,13,0,0,0,118,5,18,51,33,164.86841,1.39719,0,0,37,0,0,67,0,1,13,0,0,2.173291,-2.8165276,-0.43872455,0.31393608,2.841392,-2.9130328,-0.39585912,0.32290852,2.7729871,-2.5931668,-0.26328337,0.49131307,3.0551839,88.636871,7,0.13207547,0,120,2,53,5,7,0.13207547,118,0,38.963371,32.93795,26.988682,27.143381,23.425518,18.494118,12.773616,12.907591,18,0,0.73179477,14,0,-0.85631549,-0.32663924,-0.078495085,3.5400639,-0.96319818,-0.33563814,-0.037,3.5095558,-0.53529656,-0.20479083,0.074646778,3.7392793,45.38982,17.853956,10.062015,43.78574,17.21036,9.6942911,14.77585,14,5,0,2,2.7609999,-3.5613799,18.753395,0,1,26,0,2,24,3,8.5799999,-8.5799999,5.38201,-5.38201,0.04976774,0.072125748,245.84885,84.879593,18.268377,22.309816,51.620865,14.708499,0,166.3197,93.738388,0,0,0,27.133842,53.860237,0.81080562,0.43798301,0.1040135,0.1891944,0.56201702,0.085180908,631.36475,341.05219,80.99408,147.32344,437.63599,66.329361,0.42857143,0.75,8.5799999,-8.5799999,0.07680653,0.094405591,0.6250717,0.1040135,0.1040135,0.37492827,0.8959865,0.27091476,486.73596,80.99408,80.99408,291.95221,697.69409,210.95813,8,1,3,0.07680653,0.094405591,0.64705884,1.7855999,126.92613,16.557388,186.50793,0,17.643185,101.17825,0,0,75.473625,333.26016,18.625799,113.72376,130.05045,17.643185,72.784164,0,75.473625,13.433075,434.43839,193.91,0.24573661,6.7279205,3.6785717,11.136739,778.68817,1002.9274,39.652622,0,0,0,543.97766,55.087772,107.48723,733.93701,8842,101,270,0.11273675,0.73937017,0.1,2,2,1 772,O1[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)\C(=N\OCOCCOC)\[C@@H](C[C@](O)(C)[C@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](OC)(C2)C)[C@@H](C)C1=O)C,Roxithromycin,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,137.06627,0,0,3,5,15,0,0,0,134,5,20,58,36,191.75047,1.4309736,0,0,41,0,0,76,0,2,15,0,0,2.1843517,-2.8179498,-0.19213846,0.10376363,2.839926,-2.9130707,-0.10682286,0.123,2.7740457,-2.593281,0.070863694,0.19666384,3.0560701,103.26573,13,0.21666667,0,136,2,60,7,13,0.21666667,134,0,43.91312,37.322979,30.110001,30.264702,26.963524,20.759123,13.273616,13.407591,18,0,0.7344088,20,0,-0.85631597,-0.32714596,-0.086221561,3.5859625,-0.96319848,-0.31648406,-0.037,3.5602949,-0.53529656,-0.12097306,-0.016870238,3.7888746,52.345001,22.566847,13.041966,50.718639,21.85338,12.624749,19.109892,17,5,0,2,3.1477399,-3.7797101,21.352156,0,1,27,0,2,30,3,9.8599997,-9.8599997,6.1812572,-6.1812572,0.043332689,0.062808558,270.8465,159.87021,9.8098574,43.511089,51.620865,14.708499,0,166.3197,93.738388,10.885262,0,5.9023595,13.566921,58.867752,0.83919656,0.38824141,0.087075256,0.16080344,0.61175859,0.073728174,754.98102,349.2804,78.337029,144.6664,550.367,66.329361,0.5,1,9.8599997,-9.8599997,0.066835701,0.082150102,0.5837003,0.099174738,0.099174738,0.41629973,0.90082526,0.31712499,525.12445,89.22229,89.22229,374.52298,810.42511,285.30066,10,1,3,0.066835701,0.082150102,0.70689654,2.2096,126.92613,13.626526,195.86426,64.836632,17.643185,155.96198,0,0,75.473625,333.26016,21.246599,123.08009,149.4503,17.643185,72.784164,0,75.473625,75.338844,469.82227,216.89,0.22208287,6.9068904,3.9399326,11.49924,899.6474,1139.7712,41.978474,0,0,0,623.75305,87.539619,109.81308,837.05798,12923,109,298,0.09396404,0.89080089,0.3,0,0,1 773,O1[C@H](CN)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1[C@H](O)[C@@H](O[C@H]2OC[C@@](O)(C)[C@H](NC)[C@H]2O)[C@H](NC(=O)[C@@H](O)CN)C[C@@H]1N,Isepamicin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,82.516098,0,0,3,5,16,0,0,0,82,12,28,39,19,135.25319,1.6494292,0,0,22,0,0,43,0,5,12,0,0,1.8338869,-2.8198874,-0.52963424,0.63796234,2.8540645,-3.0150471,-0.62873185,0.53502452,2.6848755,-2.5974095,-0.43495098,0.70841956,3.063324,54.969902,9,0.21951219,0,84,1,41,5,10,0.24390244,83,0,29.231321,21.815119,13.911331,13.988681,18.264494,12.789926,6.3972301,6.4418883,15,0,0.82585794,14,0,-0.83966213,-0.42660409,0.096246362,3.1877792,-1.3646054,-0.48864272,0.054200001,3.0547428,-0.52657253,-0.24301115,0.15652837,3.3864832,33.501488,13.98065,7.3242116,32.284081,13.459168,7.0459781,11.141459,17,15,0,3,-7.1459999,1.50613,12.979607,0,1,18,0,3,15,5,12.17,-12.17,6.0342903,-6.0342903,0.041615669,0.064054683,84.980629,85.224007,104.47745,30.928831,72.269211,12.949531,0,50.687679,0,0,0,0,13.566921,84.614944,0.66017997,0.27583799,0.1819196,0.33982006,0.72416198,0.15790044,356.29858,148.86955,98.18187,183.4006,390.82965,85.218742,0.5,1,12.17,-12.17,0.046754315,0.081347577,0.27215123,0.1819196,0.1819196,0.72784877,0.81808037,0.54592919,146.87981,98.18187,98.18187,392.8194,441.51733,294.63754,7,1,3,0.046754315,0.081347577,0.71794873,-7.5244002,312.40964,5.2587838,155.07852,57.805416,0,32.897186,0,0,18.868406,33.326015,13.02912,67.861771,177.69658,36.0215,87.216751,98.691559,18.868406,63.064198,66.223206,297.72,0.30278754,6.3575521,3.6872926,10.323491,539.69922,689.7179,23.581945,0,0,5.6825762,237.99922,42.366531,183.14301,569.60901,4854,73,204,0.074380748,0.37370101,0.1,0,0,1 774,O1[C@H](CNC1=O)COc1cc(cc(c1)C)C,Metaxalone,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,34.627895,1,1,0,0,2,0,6,0,31,1,3,16,11,47.20229,1.5226545,0,0,12,0,0,15,0,1,3,0,0,1.6960632,-2.4822795,-0.52275592,0.47020894,2.6205962,-2.6739433,-0.4692992,0.60751593,2.4806826,-2.2647598,-0.32609111,0.62788135,2.8418725,21.848104,3,0.17647059,6,32,1,17,3,3,0.17647059,25,0,11.543606,9.4483595,7.7236147,8.4222851,7.6310301,5.2888508,3.5485475,4.4206867,1,0,0.73669082,9,0,-0.81234986,-0.43074292,-0.06018918,2.3894422,-1.1661192,-0.38838625,0.11663374,2.4575026,-0.51752716,-0.19870752,0.11481444,2.6434457,12.456747,5.5576558,3.7692308,9.6493835,4.2253957,2.8256056,2.548279,4,1,1,0,1.877,-2.7813301,6.0755248,0,1,11,1,2,3,0,2.8299999,-2.8310001,1.4887861,-1.4887861,0.24257736,0.22974735,38.784641,57.532902,4.9049287,8.6190128,0,0,19.199511,66.422241,12.254904,0,0,13.566921,2.503756,2.6406472,0.83257109,0.43010512,0.082636438,0.1674289,0.56989491,0.084792458,188.51863,97.388474,18.711325,37.910835,129.041,19.199511,0.44444445,0.80000001,2.8299999,-2.8310001,0.27561837,0.25785941,0.64855105,0.26451114,0.082636438,0.35144892,0.73548889,0.26881251,146.85107,59.893116,18.711325,79.578392,166.53635,60.867069,5,0,2,0.27561837,0.25785941,1,1.79064,29.010639,7.3166366,17.468536,39.365837,6.37115,0,0,52.929554,0,95.757675,5.9682698,34.862103,10.999887,18.01075,18.083227,0,52.929554,46.682472,66.652031,47.560001,0.56510133,5.0874629,3.0318544,7.6659155,226.42946,300.33765,16.070677,0,0,5.6825762,169.93448,21.703266,21.753254,221.256,484,18,80,0.18212608,0.049511001,0.0,0,0,0 775,O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1cnc(C(=O)N)c1O,Mizoribine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,32.620308,0,0,2,4,7,0,5,0,31,5,12,18,5,56.680382,1.8283994,0,0,9,0,0,13,0,3,6,0,0,2.0556579,-2.5111201,-0.62955958,0.74232453,2.7709813,-2.7103229,-0.70174962,0.54024929,2.6416116,-2.3202021,-0.48547205,0.82938999,2.9585476,19.725691,3,0.15789473,5,32,1,19,4,3,0.15789473,26,0,13.447229,9.1709862,5.0938582,5.4556656,8.4684334,5.1504946,1.9082483,2.0749149,4,0,0.89999992,9,0,-0.81443018,-0.45871943,0.18487057,2.5504119,-1.3703241,-0.58824271,0.013813633,2.4856119,-0.52611542,-0.25265715,0.23270638,2.7580998,14.409972,5.5510206,2.5246549,11.617596,4.4143267,1.9873452,2.8491035,9,6,1,1,-2.924,0.19795001,5.6700673,0,1,10,0,2,4,2,5.138,-5.1370001,2.993037,-2.993037,0.090870351,0.13109307,0,40.54361,40.217098,46.283047,41.296692,12.949531,0,0,0,0,0,5.6825762,13.566921,40.225037,0.52766812,0.24702367,0.24702367,0.47233188,0.75297636,0.22530821,127.04375,59.474533,59.474533,113.72076,181.28998,54.246223,0.44444445,0.80000001,5.138,-5.1370001,0.13935384,0.15573291,0.29382947,0.30080873,0.24702367,0.7061705,0.69919127,0.45914686,70.743713,72.424065,59.474533,170.0208,168.34045,110.54626,5,0,2,0.13935384,0.15573291,1,-2.6054001,134.4381,23.943405,30.405836,20.926258,26.618963,0,0,16.78553,6.0398216,4.8146005,5.55301,34.862103,120.22552,0,33.017117,32.897186,16.78553,26.185041,0,151.06,0.52150291,5.2479277,2.9222782,8.0536957,240.76451,288.02002,21.753254,0,0,17.742489,54.133583,63.639111,93.763428,259.21799,582,29,94,0.0075535118,0.0081021115,0.0,0,0,1 776,O1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1nc(nc1)C(N)=N,Viramidine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,31.456308,0,0,2,4,7,0,5,0,30,5,12,17,4,55.49136,1.849712,0,0,8,0,0,13,0,5,4,0,0,1.9619101,-2.5098717,-0.6219629,0.75626004,2.772325,-2.7105517,-0.72756404,0.55402619,2.6304424,-2.3197644,-0.52192158,0.84499747,2.9553733,18.767691,3,0.16666667,5,31,1,18,4,3,0.16666667,25,0,12.576985,8.7627382,4.5938582,4.878315,8.0409126,4.9227638,1.6582483,1.7415817,4,0,0.88038945,9,0,-0.83716404,-0.389184,0.19878297,2.5034811,-1.3702794,-0.49345514,0.018178953,2.400373,-0.52613157,-0.26230451,0.24198596,2.707113,13.432098,5.3254437,2.5599999,10.597024,4.1340575,1.9617859,2.5769827,9,6,1,1,-3.7620001,0.27331999,5.4816928,0,1,11,0,2,4,2,5.573,-5.572,2.7461028,-2.7461028,0.078540094,0.14288117,0,40.54361,40.217098,46.443542,42.163082,0,0,0,0,9.4210396,0,5.6825762,12.196804,32.457497,0.59629083,0.26080894,0.21969153,0.40370914,0.73919106,0.18401761,136.62529,59.757915,50.336876,92.499954,169.36732,42.163082,0.44444445,0.80000001,5.573,-5.572,0.10514983,0.15254846,0.22299868,0.26080894,0.26080894,0.77700132,0.73919106,0.51619238,51.094627,59.757915,59.757915,178.03062,169.36732,118.27271,5,0,2,0.10514983,0.15254846,1,-2.73083,109.05286,37.553028,30.405836,20.926258,2.3279202,0,0,48.457497,6.0398216,0,5.4158502,10.999887,111.38078,31.671967,27.773689,32.897186,16.78553,23.254179,0,150.5,0.54234898,5.1699252,2.936435,7.8728423,229.12524,276.26752,17.607372,0,0,17.742489,47.434032,60.121174,93.793114,243.22299,515,25,88,0.01709469,0.0079687154,0.0,0,0,0 777,O1[C@H](CO)[C@@H](O)[C@H](N)[C@@H](O)[C@H]1O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2N)CN)[C@@H](N)C[C@H]1NC(=O)[C@@H](O)CCN,Arbekacin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,82.678894,0,0,3,5,15,0,0,0,82,11,26,38,19,134.26772,1.6374112,0,0,22,0,0,44,0,6,10,0,0,1.8149109,-2.8217659,-0.56066263,0.64690197,2.849066,-3.0150628,-0.59812236,0.58059704,2.7077689,-2.5955091,-0.45673934,0.73495162,3.0617857,54.083107,10,0.25,0,84,1,40,6,11,0.27500001,83,0,28.145535,21.196712,13.532651,13.610002,18.013678,12.940351,7.1464133,7.1910715,14,0,0.80589557,15,0,-0.8400743,-0.39727852,0.096736029,3.1789079,-1.3657864,-0.44016466,0.054200001,3.0619321,-0.52626461,-0.24064893,0.16380385,3.3813105,32.513748,14.759003,7.8531857,31.30098,14.193528,7.5467472,11.691351,16,16,0,3,-6.401,1.20717,13.0155,0,1,18,0,3,16,5,11.89,-11.89,5.626936,-5.626936,0.044412803,0.069730081,71.788307,93.274895,120.52463,30.928831,64.570396,0,0,47.997578,0,0,0,0,13.566921,82.245216,0.69444937,0.27397713,0.1825352,0.30555061,0.72602284,0.12301542,364.51422,143.80971,95.812134,160.38252,381.08707,64.570396,0.46666667,0.875,11.89,-11.89,0.04785534,0.083263248,0.29384077,0.1825352,0.1825352,0.70615923,0.81746483,0.52362406,154.23607,95.812134,95.812134,370.66071,429.08463,274.84857,8,1,3,0.04785534,0.083263248,0.34210527,-6.3994002,309.42282,5.2587838,152.59184,57.805416,0,0,0,0,75.473625,0,13.06147,67.861771,126.92613,18.01075,84.730072,164.48593,75.473625,63.064198,0,297.26999,0.30891407,6.321928,3.6731305,10.251615,524.89679,685.72906,23.581945,0,0,5.6825762,220.35782,42.366531,185.81157,552.62598,4560,67,194,0.025111711,0.29608357,0.0,0,0,1 778,O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N1C=CC(=NC1=O)NC(=O)CCCCCCCCCCCCCCCCCCCCC,Enocitabine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,99.345612,0,0,4,6,7,0,0,0,95,4,11,40,27,132.31676,1.3928078,0,0,31,0,0,55,0,3,6,0,0,1.3602473,-2.7539728,-0.54943645,0.66288155,2.7806075,-2.7344193,-0.58299887,0.52707183,2.8572342,-2.4994106,-0.41866747,0.76474416,2.9714489,67.918388,22,0.53658539,0,96,4,41,22,24,0.58536583,92,0,29.003578,24.774157,20.813345,21.304909,19.472765,15.990414,12.590917,12.931851,4,0,0.69021875,31,0,-0.80507791,-0.41515023,0.10812297,2.8499217,-1.1694278,-0.29731616,0.011073292,2.9627862,-0.53600818,-0.23469409,0.2193159,3.0686605,36.192741,22.5264,14.841111,32.20739,19.983749,13.137465,16.090612,9,4,0,2,6.3070002,-10.35204,15.944085,0,1,11,0,2,24,4,5.5370002,-5.5370002,3.8529572,-3.8529572,0.091447398,0.10183513,208.85883,49.074383,25.90535,18.014954,43.92205,0,17.440542,20.956217,175.37132,0,5.6825762,13.566921,13.566921,25.943268,0.81491333,0.41256002,0.085843161,0.18508667,0.58744001,0.099243507,503.86362,255.08722,53.07711,114.4397,363.21609,61.362591,0.48387095,0.9375,5.5370002,-5.5370002,0.1518873,0.12281018,0.71050799,0.14193763,0.095033757,0.28949201,0.85806239,0.19445826,439.30945,87.760506,58.759686,178.99387,530.54279,120.23418,16,0,2,0.1518873,0.12281018,1,5.7112999,94.166428,15.540974,60.307873,20.926258,0,16.78553,0,34.85754,377.3681,57.188232,15.77271,58.724319,96.065521,18.01075,25.44577,0,412.22565,33.342918,33.326015,131.69,0.29168332,6.3575521,4.7151527,10.257534,618.30334,819.73431,35.320175,0,0,5.6825762,429.12036,54.530167,81.703514,565.79596,8741,52,182,0.034535173,0.1213799,1.0,4,4,0 779,O1[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)CO,Lactitol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,45.94503,0,0,3,5,11,0,0,0,47,9,20,23,11,69.953278,1.4883677,0,0,12,0,0,24,0,0,11,0,0,2.8851035,-2.7325292,-0.69670326,0.75660801,2.8001678,-2.926631,-0.84493148,0.55138719,2.5938165,-2.5333424,-0.57676119,0.84039682,2.981807,30.068968,8,0.34782609,0,47,0,23,9,8,0.34782609,47,0,17.731686,12.158892,7.3174729,7.3174729,10.776493,6.998764,3.5580783,3.5580783,9,0,0.88020682,10,0,-0.79528886,-0.44032738,0.2018389,2.810427,-0.95991629,-0.5931018,-0.0060755997,2.6586149,-0.52844036,-0.28158706,0.23896846,2.9900043,21.043478,9.4746094,4.9886622,21.043478,9.4746094,4.9886622,8.6686411,11,9,0,2,-5.3060002,1.91747,7.116416,0,1,6,0,1,10,3,7.2399998,-7.2399998,4.1750011,-4.1750011,0.050325844,0.093982272,0,108.83467,39.239429,11.154908,92.917557,0,0,0,0,0,0,0,0,74.915375,0.48684666,0.22905561,0.22905561,0.51315337,0.77094436,0.28409773,159.229,74.915375,74.915375,167.83293,252.14656,92.917557,0.5,1,7.2399998,-7.2399998,0.077348068,0.093922652,0.19562286,0.22905561,0.22905561,0.80437714,0.77094436,0.5753215,63.980789,74.915375,74.915375,263.08115,252.14656,188.16577,5,1,1,0.077348068,0.093922652,0.47826087,-5.7612,228.46704,0,82.275475,62.778774,0,0,0,0,0,0,7.08322,21.999775,228.46704,0,60.275696,0,0,62.778774,0,200.53,0.42622864,5.523562,3.1302807,8.7919998,327.06195,391.17285,5.0075121,0,0,0,133.84358,14.708499,127.1098,344.31299,1158,39,110,0.058237318,0.051788572,0.0,0,1,0 780,O1[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1N1N=CC(=O)NC1=O,Azaribine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,46.493481,0,0,2,4,7,0,0,0,43,1,8,26,7,77.255333,1.7966357,0,0,14,0,0,17,0,3,9,0,0,2.201807,-2.5240276,-0.46556953,0.396009,2.8050303,-2.7407892,-0.45841348,0.50620562,2.6002314,-2.3376124,-0.2691766,0.5126791,2.9862976,33.67852,5,0.18518518,0,44,6,27,3,8,0.2962963,38,0,19.430357,14.16252,9.0938578,9.6103659,12.184448,7.5014052,3.1969235,3.5485475,4,0,0.88514417,11,0,-0.77856505,-0.46421444,0.071940899,2.7071519,-1.1705097,-0.47550568,0.066890016,2.5769334,-0.52092606,-0.20966072,0.14226447,2.910367,22.29081,9.9722996,6.2608695,17.103909,7.5650072,4.7108464,4.9765844,12,1,1,1,-0.85325998,-1.69253,8.2817135,0,1,11,1,2,6,1,6,-6,3.197768,-3.197768,0.10879407,0.10759377,94.631508,44.808994,31.460701,18.014954,0,57.075027,17.440542,0,0,0,9.4210396,13.566921,54.404575,10.015024,0.5653221,0.24913846,0.2222856,0.43467793,0.75086153,0.21239233,198.3372,87.407562,77.986519,152.50209,263.43173,74.515572,0.45454547,0.83333331,6,-6,0.115,0.094999999,0.35483259,0.24913846,0.24913846,0.64516741,0.75086153,0.39602897,124.48921,87.407562,87.407562,226.35008,263.43173,138.94252,6,0,2,0.115,0.094999999,1,-1.3246,18.01075,36.326923,182.10854,20.926258,0,16.663008,0,0,0,123.84026,8.0271702,163.31064,19.664799,18.01075,25.44577,0,0,54.251392,117.1924,149.89999,0.40176207,5.7548876,3.2209792,9.1570311,350.83929,419.48193,79.759399,0,0,5.6825762,135.65938,115.27588,85.441978,371.302,1594,38,130,0.11879664,0.046582457,0.0,1,0,0 781,O1[C@H](COC12CCCCC2)CNC(N)=N,Guanadrel,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu Rodgers,Negative,0,35.173065,1,0,0,1,3,0,0,0,34,3,6,15,8,52.288944,1.5379101,0,0,10,0,0,19,0,3,2,0,0,1.7768581,-2.7557538,-0.50025743,0.63552332,2.8025758,-2.7710679,-0.48418739,0.66902083,2.8544366,-2.5258262,-0.38476846,0.78690028,3.0265737,24.602934,2,0.125,0,35,1,16,4,3,0.1875,34,0,10.725768,8.9209442,6.5270977,6.6044478,7.2019072,5.5984573,3.5236034,3.5236034,1,0,0.73415285,9,0,-0.84482855,-0.40951502,0.026830679,2.6605978,-1.3710334,-0.29771894,0.054200001,2.6820242,-0.52908629,-0.22790159,0.17034681,2.8711925,11.484375,4.8884296,2.9822485,10.012151,4.2169461,2.5504477,2.8147132,5,4,1,0,1.872,-1.8723,5.634624,0,1,12,1,2,6,0,3.6389999,-3.6389999,1.8292683,-1.8292683,0.10373615,0.20233887,73.24881,36.278225,4.9049287,51.266171,0,0,0,17.402626,8.701313,0,0,0,12.196804,11.795523,0.88881856,0.23214813,0.11118142,0.11118142,0.76785189,0,191.80208,50.096268,23.992327,23.992327,165.69814,0,0.44444445,0.80000001,3.6389999,-3.6389999,0.15388843,0.23358065,0.49810076,0.11118142,0.11118142,0.50189924,0.88881856,0.3907178,107.48736,23.992327,23.992327,108.30704,191.80208,84.31472,5,1,2,0.15388843,0.23358065,1,0.54527003,50.90794,1.8990928,28.468426,39.365837,0,0,0,31.671967,94.342026,0,5.6557798,21.999775,0,49.682716,6.4686494,32.897186,94.342026,41.264931,0,80.360001,0.59002918,5,2.9496825,7.4751921,215.7944,290.51306,5.0075121,0,0,23.425066,129.85898,16.790119,46.175068,213.28099,391,18,76,0.091364197,0.023727885,0.0,0,0,0 782,O1[C@H](C[C@@H]2O[C@](O)([C@@H](OC(=O)\C=C\C=C\CCC)/C(/C2)=C/C(OC)=O)C(\C=C\[C@@H]2O[C@H](C\C(\C2)=C\C(OC)=O)C[C@@]2(O[C@@H](C[C@H](OC(=O)C)C2(C)C)C[C@@H](O)CC1=O)O)(C)C)[C@H](O)C,Bryostatin-1,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,141.69592,0,0,4,6,12,0,0,0,132,4,16,64,40,185.36,1.4042425,0,0,47,0,0,68,0,0,17,0,0,1.7760479,-2.8377304,-0.46938905,0.5465582,2.8661005,-2.8876033,-0.47557077,0.46798199,2.8306701,-2.6192496,-0.35607517,0.6440987,3.0773482,94.456078,9,0.13432837,0,135,10,67,5,13,0.19402985,125,0,47.622379,38.482105,31.386023,32.965527,29.947897,21.928793,16.04928,17.886145,11,0,0.75279266,23,0,-0.80273885,-0.40677184,0.05700827,3.4745696,-0.9221192,-0.30755362,-0.0085104154,3.476964,-0.53516966,-0.20938347,0.14328934,3.6864204,56.586323,25.215744,15.754098,49.407719,21.967859,13.70398,16.959091,17,4,0,2,6.0949998,-8.0429602,23.172373,0,1,36,0,3,21,3,11.524,-11.524,6.2500553,-6.2500553,0.045967467,0.062591553,315.19379,146.04462,4.9049287,1.1085443,42.405235,73.542496,0,55.761471,165.92276,0,0,0,70.338364,48.596455,0.74574822,0.36870769,0.12874261,0.25425178,0.63129228,0.12550919,688.9361,340.61905,118.93481,234.88254,583.19958,115.94773,0.47826087,0.91666669,11.524,-11.524,0.061263449,0.059007291,0.5980677,0.23964782,0.17332038,0.4019323,0.76035219,0.22861192,552.5061,221.39113,160.11661,371.31256,702.42755,211.19595,12,1,4,0.061263449,0.059007291,0.578125,4.2799001,101.54091,38.727322,265.52802,0,0,77.138885,0,141.14548,188.68405,233.2821,22.83322,207.31018,101.54091,0,64.588989,0,329.82953,38.727322,304.04984,240.11,0.20782907,7.0660892,4.1106391,11.777235,923.81866,1202.2487,75.345871,0,0,0,642.27264,88.278366,129.61356,905.04401,17320,113,330,0.49672061,0.94920588,0.9,4,4,0 783,O1[C@H]2n3c4c(c5c(CNC5=O)c5c6c(n(c45)[C@]1(C)[C@](O)(C2)CO)cccc6)c1c3cccc1,Lestaurtinib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,66.270653,0,0,3,3,4,0,20,0,54,3,7,33,23,83.558937,1.5473877,0,0,26,0,0,21,0,3,4,0,0,1.3642871,-2.6107161,-0.6251111,0.67489833,2.8242538,-2.6978853,-0.54391962,0.69932067,2.8274269,-2.4068379,-0.42734104,0.81841737,3.0303905,30.451347,1,0.025,24,61,1,40,5,1,0.025,36,0,22.275291,17.922823,14.817472,16.706377,15.983112,11.28718,8.1236086,10.573263,3,0,0.77679598,10,0,-0.83317542,-0.46433142,0.081512541,3.1823876,-1.1330127,-0.33652729,0.13781787,3.2882953,-0.52895814,-0.22146747,0.21289283,3.4789765,21.120001,6.8505235,2.3374727,15.528017,4.984787,1.6880622,2.3455715,7,3,1,0,5.3895302,-6.2154999,11.995119,1,1,35,1,8,1,1,5.1719999,-5.1719999,2.7744391,-2.7744391,0.091293976,0.14129299,52.054726,99.408058,9.3959408,8.6190128,20.648346,12.949531,0,45.466026,73.529427,0,0,0,13.566921,18.175728,0.81532508,0.42603803,0.089715712,0.18467493,0.57396197,0.094959229,288.47318,150.7381,31.742649,65.340523,203.07561,33.597878,0.5,1,5.1719999,-5.1719999,0.10518175,0.14114462,0.68486494,0.44879162,0.089715712,0.31513503,0.55120838,0.22541933,242.31461,158.78862,31.742649,111.4991,195.02509,79.756447,5,0,8,0.10518175,0.14114462,1,4.1478,68.781204,9.0569687,10.999887,20.926258,30.233366,0,0,160.01389,24.908228,51.765594,12.44718,34.862103,54.568638,18.01075,12.410972,18.868406,178.45346,26.185041,33.326015,88.650002,0.37871194,6.321928,2.9884832,9.8840714,353.81372,565.74829,16.070677,0,0,5.6825762,254.09233,25.899061,48.887096,439.47098,2317,82,214,0.066703171,0.73430955,0.8,3,2,0 784,O1[C@](NC(=O)C2C=C3C(N(C2)C)Cc2c4c3cccc4[nH]c2)(C)C(=O)N2[C@]1(O)C1N(CCC1)C(=O)C2Cc1ccccc1,Ergotamine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Fourches LiuR LiuZ_SIDER,Negative,0,90.927757,0,0,2,4,6,0,15,0,78,3,9,43,28,121.05218,1.5519511,0,0,33,0,0,35,0,5,5,0,0,1.0188218,-2.7136195,-0.60033649,0.62602562,2.871814,-2.8707566,-0.54829687,0.68711716,2.7466743,-2.438792,-0.42973706,0.77792764,3.0955014,50.312244,4,0.079999998,16,85,4,50,4,5,0.1,65,0,29.672632,24.247393,19.825544,21.819262,20.676308,15.118174,10.310184,12.717912,6,4,0.75475329,17,0,-0.86279374,-0.40685818,0.06559927,3.184433,-1.1634958,-0.35750958,0.13907816,3.1381326,-0.52944839,-0.22111134,0.17483646,3.4286723,30.340799,11.312611,4.8261995,23.131222,8.5653782,3.6362853,4.6076202,10,3,1,1,3.0469999,-5.5711799,15.801442,0,1,39,0,8,4,3,8.2419996,-8.2440004,3.7352467,-3.7352467,0.075198114,0.096473292,144.92827,55.45002,6.2919211,17.238026,36.223236,18.549088,0,89.179367,98.03923,0,0,0,43.204517,8.0413227,0.79499334,0.46111718,0.099093758,0.20500664,0.53888279,0.10591289,411.12683,238.46445,51.245842,106.01817,278.68054,54.77232,0.47058824,0.8888889,8.2419996,-8.2440004,0.10434361,0.098253272,0.59164,0.3702524,0.15490775,0.40836,0.62974763,0.25345227,305.96365,191.47417,80.109772,211.18134,325.67081,131.07156,9,1,8,0.10434361,0.098253272,1,1.9907399,43.395977,25.149292,111.31797,36.879158,13.967521,70.633995,0,183.90569,37.736813,33.326015,15.79852,82.58654,34.758167,39.207077,21.50263,7.9026761,251.47664,52.655506,66.223206,118.21,0.30349553,6.643856,3.8625476,10.574031,517.14502,770.67963,43.204517,0,0,11.365152,369.7663,44.448151,68.136589,581.67297,6191,88,258,0.64330995,0.93901634,0.3,4,4,0 785,O1[C@](NC(=O)C2C=C3C(N(C2)C)Cc2c4c3cccc4[nH]c2)(C)C(=O)N2[C@]1(OC(=O)C(O)C(O)C(O[C@@]13O[C@](NC(=O)C4C=C5C(N(C4)C)Cc4c6c5cccc6[nH]c4)(C)C(=O)N1C(Cc1ccccc1)C(=O)N1C3CCC1)=O)C1N(CCC1)C(=O)C2Cc1ccccc1,Ergotamine l-Tartrate,,,,,,,,,,,0,LiuZ_Pfizer,,,,,,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,193.4371,0,0,3,5,14,0,30,0,166,6,20,94,58,264.44989,1.5930716,0,0,70,0,0,72,0,10,14,0,0,0.6769107,-2.7136352,-0.57733059,0.61253506,2.8816924,-2.8769624,-0.53807992,0.67865235,2.751117,-2.4471524,-0.39725453,0.77152228,3.1016068,108.55891,13,0.11926606,32,181,10,109,5,17,0.1559633,139,0,65.068878,52.282478,41.80579,45.947926,45.185619,32.44096,21.531054,26.435823,14,10,0.77471811,29,0,-0.86279583,-0.44055614,0.072221264,3.5126293,-1.1635489,-0.39965263,0.13825035,3.4370291,-0.52855593,-0.21980104,0.17222065,3.7435532,68.429085,26.607355,11.571179,52.445015,20.330872,8.8235321,11.343116,24,6,0,3,5.5840001,-12.36816,33.743725,0,1,78,0,16,13,5,18.483999,-18.488001,8.574585,-8.574585,0.03474256,0.044178396,289.85654,119.43081,12.583842,44.285908,72.446472,66.515175,0,178.35873,196.07846,0,0,0,118.55039,16.082645,0.75444502,0.45689759,0.12083501,0.245555,0.54310244,0.12471999,840.5943,509.07025,134.63304,273.59467,605.11871,138.96164,0.48275861,0.93333334,18.483999,-18.488001,0.046526726,0.043812204,0.55686969,0.37254873,0.17264657,0.44313028,0.62745124,0.27048373,620.45807,415.08969,192.36089,493.7309,699.09924,301.37,15,0,16,0.046526726,0.043812204,1,2.81868,86.791954,65.789513,305.29745,73.758316,27.935041,141.26799,0,367.81137,75.473625,66.652031,33.57304,234.89728,69.516335,78.414154,55.942562,15.805352,502.95328,120.80194,132.44641,289.01999,0.16692305,7.7681842,4.6335917,12.854734,1114.189,1648.8604,113.54288,0,0,22.730305,756.44965,123.32081,163.40703,1277.402,50993,198,562,0.55787778,0.95940244,1.0,4,4,0 786,O1[C@](NC(=O)C2CC3C(N(C2)C)Cc2c4c3cccc4[nH]c2)(C)C(=O)N2[C@]1(O)C1N(CCC1)C(=O)C2Cc1ccccc1,Dihydroergotamine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,1/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Negative,0,92.261337,0,0,2,4,6,0,15,0,80,3,9,43,28,123.32018,1.5415024,0,0,33,0,0,37,0,5,5,0,0,1.0187097,-2.8171597,-0.58483773,0.62512386,2.872951,-2.8738732,-0.52521718,0.69300038,2.7891879,-2.5527623,-0.4316538,0.78004605,3.0976577,52.498657,4,0.079999998,16,87,3,50,4,5,0.1,68,0,29.672632,24.454498,20.032652,21.819262,20.676308,15.395995,10.588006,12.717912,7,5,0.75161344,17,0,-0.86300087,-0.40534413,0.062883154,3.241111,-1.1635396,-0.36929223,0.13475707,3.2058353,-0.5298627,-0.22135256,0.16721439,3.4796231,30.340799,11.312611,4.8261995,23.600965,8.7439728,3.7135174,4.7992144,10,3,1,1,2.872,-5.1935701,15.84869,0,1,39,0,8,4,3,7.9320002,-7.9330001,3.7117753,-3.7117753,0.075673595,0.097085491,161.98981,46.919247,6.2919211,17.238026,36.223236,18.549088,0,95.672142,85.784325,0,0,0,43.204517,8.0413227,0.79608506,0.44757879,0.098566063,0.20391496,0.55242121,0.10534889,413.89548,232.70232,51.245842,106.01817,287.21133,54.77232,0.47058824,0.8888889,7.9320002,-7.9330001,0.10842159,0.10210513,0.61738563,0.34470969,0.13051181,0.38261437,0.65529031,0.25210258,320.98721,179.21927,67.854866,198.92644,340.69437,131.07156,9,1,8,0.10842159,0.10210513,0.58139533,2.0810399,43.395977,25.149292,111.31797,36.879158,13.967521,70.633995,4.4107962,163.07693,56.605217,33.326015,15.73662,82.58654,34.758167,39.207077,25.913427,4.7171016,252.70186,52.655506,66.223206,118.21,0.30349553,6.643856,3.8625476,10.574031,519.91364,776.58136,43.204517,0,0,11.365152,369.7663,44.448151,68.136589,583.68896,6191,88,258,0.21740434,0.9647373,0.6,4,4,0 787,O1c2c(C(=O)C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=C1c1cc(OCCO)c(OCCO)cc1)c(O)cc(OCCO)c2,Troxerutin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,101.3233,0,0,3,5,18,0,12,0,94,10,28,52,30,142.47839,1.5157275,0,0,33,0,0,42,0,0,19,0,0,1.3543867,-2.7384064,-0.73487341,0.77846581,2.8025818,-2.9216716,-0.80017054,0.56550235,2.6170423,-2.5372486,-0.60023636,0.87369847,2.9857683,62.200695,15,0.26785713,12,98,2,56,5,15,0.26785713,84,0,37.68914,27.756372,19.610001,21.032288,24.890686,16.264267,9.5450001,11.251585,10,0,0.84303612,20,0,-0.7938931,-0.45769313,0.1719611,3.0128379,-0.95529604,-0.44956705,-0.00056604977,2.9951994,-0.52621275,-0.27561355,0.25840983,3.2336695,43.128826,19.921875,10.123967,38.002556,17.508926,8.8819952,12.795844,19,10,0,3,-2.6512599,-3.4154999,17.056238,0,1,29,0,5,19,5,11.252,-11.257,6.9326472,-6.9326472,0.032225095,0.0566491,15.004698,260.84427,59.71006,30.768337,111.70025,0,0,80.022194,0,0,0,0,13.566921,97.705452,0.66686803,0.28580341,0.16624635,0.33313197,0.71419656,0.16688561,446.34958,191.29457,111.27237,222.97263,478.02762,111.70025,0.5,1,11.252,-11.257,0.049768928,0.060406856,0.42228547,0.25779349,0.16250563,0.57771456,0.74220651,0.41520894,282.64502,172.54689,108.76862,386.67715,496.7753,277.90854,10,1,5,0.049768928,0.060406856,1,-2.8822999,297.85181,5.6876111,112.80175,146.48381,30.233366,5.2434282,0,93.459351,0,59.543156,17.024349,67.861771,297.85181,0,106.63392,5.2434282,88.215919,152.17142,33.326015,293.20999,0.24876592,6.8073549,4.0859385,11.149533,669.3222,880.95868,31.093214,0,0,0,394.15512,40.379272,166.76242,742.67999,10895,95,272,0.32690996,0.89583278,0.5,0,4,0 788,O1c2c(C(=O)C=C1C(O)=O)c(OCC(O)COc1cc3c(OC(=CC3=O)C(O)=O)cc1)ccc2,Cromolyn (Cromoglicic acid),0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,1/6,Zhu LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Negative,0,59.970688,0,0,3,5,9,0,12,0,50,5,14,34,19,76.097137,1.5219427,0,0,23,0,0,16,0,0,11,0,0,1.1979723,-2.5167446,-0.62217104,0.64664614,2.5461547,-2.6843319,-0.56474906,0.70030385,2.4632254,-2.2979028,-0.44794011,0.79714805,2.7542412,28.987312,8,0.21621622,12,53,6,37,4,8,0.21621622,35,0,24.405048,17.217993,12.610366,14.576621,16.223255,9.7772522,6.453248,8.7323132,1,1,0.85798281,19,0,-0.78496444,-0.48795217,0.1040644,2.5543301,-0.95284927,-0.41427469,0.14307855,2.6155732,-0.52015364,-0.24532194,0.22661529,2.8158989,27.046019,12.029903,6.6675067,19.820536,8.7270193,4.8024616,5.0874763,11,3,1,1,1.29,-5.8605399,11.183394,0,1,22,0,4,8,2,6.4720001,-6.4759998,3.609437,-3.609437,0.087265842,0.10727435,24.509808,123.60376,4.9049287,33.834076,30.972517,0,29.416998,61.274521,12.254904,0,0,0,54.267685,33.317646,0.6376335,0.39454404,0.21448234,0.3623665,0.60545599,0.14788418,260.38199,161.11475,87.585327,147.97484,247.2421,60.389515,0.47368422,0.89999998,6.4720001,-6.4759998,0.10908529,0.10500309,0.52323097,0.4545646,0.20221974,0.476769,0.54543543,0.27454928,213.66496,185.62456,82.57782,194.69188,222.73228,112.11407,10,0,4,0.10908529,0.10500309,1,1.5925,69.384781,26.86615,54.193081,92.622971,54.095581,10.486856,0,141.14548,0,20.973713,11.12354,95.448868,69.384781,50.770454,44.300369,0,141.14548,68.718666,0,165.89,0.34317648,6.2094536,4.0163856,9.8388395,408.35684,545.89673,32.141354,0,0,0,234.21162,51.341549,99.97596,468.37,4105,57,180,0.20228535,0.91923416,0.4,2,4,0 789,O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)cc(O)c2,Chamomile,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,37.07793,0,0,1,1,4,0,12,0,30,3,7,20,14,43.774437,1.4591479,0,0,15,0,0,10,0,0,5,0,0,1.6606268,-2.2859035,-0.86515164,0.87267339,2.3218989,-2.1890905,-0.81129104,0.84287858,2.4798639,-1.9666778,-0.65968031,1.0581849,2.6338773,13.80607,1,0.045454547,12,32,2,22,1,1,0.045454547,18,0,14.275657,10.199589,8.0414515,9.5685492,9.5417137,5.8366108,4.5534182,6.4158163,0,0,0.80731207,10,0,-0.76568514,-0.52755314,0.18463658,2.3780615,-0.7831285,-0.38716817,0.16790329,2.5365667,-0.42999828,-0.27221805,0.33883488,2.6771305,14.917356,6.0117188,3.1224489,10.526089,4.1569376,2.1271853,2.1878147,5,3,1,0,2.5339999,-3.46264,7.003571,0,1,17,1,3,1,0,3.359,-3.3610001,1.8369874,-1.8369874,0.11831451,0.19588165,14.463444,74.358841,0,8.458519,30.972517,0,0,73.529427,0,0,0,0,13.566921,25.806377,0.70829749,0.46817288,0.16326897,0.29170248,0.53182709,0.12843351,170.81023,112.90272,39.373299,70.345818,128.25333,30.972517,0.5,1,3.359,-3.3610001,0.13962489,0.16959238,0.68360496,0.51899022,0.15288666,0.31639504,0.48100978,0.1635084,164.85547,125.15762,36.869541,76.300575,115.99841,39.431038,5,0,3,0.13962489,0.16959238,1,2.4196,87.155563,5.6876111,0,0,30.233366,0,0,128.74571,0,20.973713,7.0813899,23.862217,87.155563,0,27.344862,5.2434282,123.50229,5.6876111,0,86.989998,0.49991596,5.4594316,3.0886722,8.3473358,241.15604,334.74042,13.566921,0,0,0,157.36914,10.962276,54.267685,270.23999,788,33,108,0.89420462,0.20245293,0.0,0,0,0 790,O1c2c(C3=C(C(=O)CC3)C1=O)c(OC)cc1OC3OC=CC3c12,Aflatoxin B1,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,42.733517,0,0,2,2,5,0,6,0,35,0,5,23,14,51.508713,1.4716775,0,0,17,0,0,12,0,0,6,0,0,1.5062982,-2.3872719,-0.60033596,0.57791638,2.6284835,-2.4051657,-0.52971125,0.66717029,2.7038968,-2.1399868,-0.37202707,0.76569051,2.8845043,22.698484,1,0.037037037,6,39,4,27,2,1,0.037037037,29,0,15.714814,12.250455,9.8009653,10.886387,11.185872,7.4132323,5.073132,6.3745747,2,2,0.83228064,9,0,-0.78725034,-0.47118095,0.023335293,2.6905239,-0.91213644,-0.37145346,0.12186703,2.7985785,-0.51464289,-0.21604747,0.17916662,2.9616132,15.270233,5.5,2.0828402,11.693568,4.1568484,1.5585706,2.1134083,6,0,1,0,1.216,-3.5164001,7.7300334,1,1,23,1,5,1,1,3.2750001,-3.277,1.8928374,-1.8928374,0.15979464,0.18340158,77.947861,48.98328,8.458519,19.613428,0,0,14.708499,35.419662,0,0,0,0,29.637598,7.5112681,0.78596109,0.29952323,0.15333024,0.21403888,0.70047677,0.060708653,190.42276,72.568527,37.148865,51.857365,169.71159,14.708499,0.44444445,0.80000001,3.2750001,-3.277,0.21557252,0.17393959,0.55124938,0.34910268,0.20391178,0.44875062,0.65089732,0.24483885,133.55676,84.580635,49.40377,108.72336,157.69948,59.319584,5,1,5,0.21557252,0.17393959,0.2173913,2.0767,32.999664,13.433075,67.250824,0,6.37115,38.569443,4.4107962,58.172981,37.736813,15.730285,7.7171998,58.724319,32.999664,0,38.224308,3.185575,92.72422,13.433075,35.383869,71.059998,0.47555268,5.7548876,2.9159722,8.799674,242.28012,375.20639,34.645111,0,0,0,157.36914,40.379272,34.645111,312.27698,999,44,138,0.48350862,0.44362751,0.0,0,0,1 791,O1c2c(C3C(CCC(=O)C3)C1(C)C)c(O)cc(c2)C(CCCCCC)(C)C,Nabilone ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,68.650551,0,0,2,3,3,0,6,0,63,1,4,27,23,75.657349,1.2009103,0,0,24,0,0,36,0,0,3,0,0,1.7098733,-2.807631,-0.33430746,0.3743684,2.8123267,-2.7811561,-0.26292107,0.37556672,2.8685834,-2.5646031,-0.17918183,0.52888834,3.0571282,42.22945,6,0.20689656,6,65,1,29,9,6,0.20689656,58,0,19.819626,17.729965,16.466255,17.11252,12.653832,10.735627,9.8996477,10.73733,2,2,0.66388446,14,0,-0.80153656,-0.32768652,-0.066054441,3.0716925,-0.89716005,-0.22942451,-0.026213314,3.184422,-0.53212517,-0.15407865,0.084091358,3.3133039,21.702734,8.3935947,4.6094184,19.139698,7.3648691,4.0292811,5.2207913,3,1,1,1,6.0749998,-6.9039698,10.944021,0,1,16,1,3,6,1,2.052,-2.053,1.6472207,-1.6472207,0.13193515,0.21822195,160.36891,25.447811,8.458519,0,10.324173,0,0,81.616325,91.048286,0,0,0,13.566921,10.271297,0.91482872,0.48990709,0.059431773,0.085171275,0.51009291,0.025739504,366.93985,196.50284,23.838217,34.162392,204.59941,10.324173,0.5,1,2.052,-2.053,0.21929824,0.27764249,0.89374053,0.13155027,0.059431773,0.10625947,0.86844975,0.046827693,358.48132,52.765106,23.838217,42.620911,348.33713,18.782692,7,1,3,0.21929824,0.27764249,0,6.2639999,36.385113,5.6876111,23.862217,0,10.781946,0,4.4107962,35.286369,150.94725,177.11693,10.96878,23.862217,36.385113,4.4107962,21.268803,0,186.23361,5.6876111,166.63008,46.529999,0.40063059,5.8579812,3.4817798,9.211216,401.10223,561.16541,16.070677,0,0,0,330.87839,8.458519,29.637598,372.54898,1826,48,146,0.59450454,0.16902138,0.6,1,0,0 792,O1c2c(C=CC1=O)cc1c(occ1)c2,Psoralen,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,25.766758,1,1,0,0,1,0,9,0,20,0,1,14,8,28.120152,1.4060075,0,0,11,0,0,6,0,0,3,0,0,1.7164763,-2.2215359,-0.68948913,0.78029698,2.2695422,-2.1759217,-0.58274084,0.9060421,2.4378619,-1.8971062,-0.50468689,0.98261762,2.5937357,11.349242,0,0,10,22,2,16,1,0,0,10,0,9.5436058,7.1888466,5.9641018,7.1293921,6.8264999,4.2395916,3.1873927,4.5244045,0,0,0.79584688,7,0,-0.83977592,-0.46716762,0.13522294,2.2346256,-0.91116726,-0.34320894,0.23983204,2.4052343,-0.42256102,-0.22357982,0.2990559,2.5466685,9.2421875,3.5387523,1.648283,6.2949376,2.3308582,1.0579646,1.0480434,3,0,1,0,2.5190001,-4.2163301,5.0351863,0,1,15,1,3,0,0,1.8559999,-1.8559999,1.099865,-1.099865,0.26510498,0.4208124,28.926888,48.290333,12.723906,0,0,14.708499,0,36.764713,0,0,0,0,16.070677,2.503756,0.79196709,0.34589392,0.11609836,0.20803294,0.65410608,0.091934577,126.70584,55.339146,18.574432,33.282932,104.64963,14.708499,0.42857143,0.75,1.8559999,-1.8559999,0.38038793,0.30711207,0.79196709,0.61475462,0.11609836,0.20803294,0.38524538,0.091934577,126.70584,98.353836,18.574432,33.282932,61.634933,14.708499,4,0,3,0.38038793,0.30711207,1,2.365,10.999887,7.7454643,23.862217,0,3.185575,9.5073462,0,97.888344,17.643185,5.2434282,5.0883002,33.369564,10.999887,0,8.4290028,7.4091749,90.479164,25.388649,0,39.439999,0.64206427,5,2.5680966,7.3147836,159.98877,233.92188,13.566921,0,0,0,91.918068,50.233006,13.566921,186.166,278,20,78,0.18065974,0.027794257,0.0,0,0,0 793,O1c2c(CC(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2,Catechin,,,1,Fourches,0,1,LiuR_2015,,,,,,,,,,,,,,,,,2/2,Fourches LiuR,Positive,1,40.547104,0,0,2,3,6,0,12,0,35,5,11,21,15,52.108803,1.4888229,0,0,15,0,0,14,0,0,6,0,0,1.677152,-2.5882854,-0.7853471,0.80808514,2.6169066,-2.6103985,-0.77030188,0.81035763,2.6544902,-2.35074,-0.5988462,0.97087771,2.8503575,17.220898,1,0.043478262,12,37,0,23,3,1,0.043478262,25,0,15.1459,10.892875,8.248559,9.4387932,9.9523973,6.3689971,4.7765446,6.2491498,2,2,0.81420672,10,0,-0.78401405,-0.5018875,0.18673648,2.5869544,-0.8835851,-0.37981504,0.16059935,2.7166674,-0.51646101,-0.2633163,0.29572588,2.8456731,15.879017,6.2456746,3.2,12.495752,4.8517237,2.461158,2.8869493,6,5,1,0,1.979,-1.73669,7.2397275,0,1,17,1,3,2,0,4.2080002,-4.2090001,2.2786853,-2.2786853,0.095415398,0.17051145,19.440624,60.138187,21.821968,0,51.620865,0,0,51.228157,12.254904,0,0,0,0,41.341457,0.63946593,0.40653899,0.16033381,0.36053404,0.59346104,0.20020024,164.88383,104.82452,41.341457,92.962318,153.02165,51.620865,0.5,1,4.2080002,-4.2090001,0.10693917,0.16155857,0.60142058,0.41510433,0.16033381,0.39857945,0.58489567,0.23824562,155.07399,107.03306,41.341457,102.77218,150.81311,61.430721,5,0,3,0.10693917,0.16155857,1,1.64157,137.92603,0,6.4686494,0,6.37115,18.868406,0,88.215919,6.4686494,26.21714,7.2733998,0,137.92603,0,45.525589,0,107.08433,0,0,110.38,0.48250595,5.523562,3.1165891,8.4945765,257.84616,356.50775,2.503756,0,0,0,158.47768,0,70.338364,290.271,894,36,114,0.31190157,0.063657552,0.0,0,0,1 794,O1c2c(CC1C(C)=C)c1OC3C(c4cc(OC)c(OC)cc4OC3)C(=O)c1cc2,Rotenone,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,59.961445,0,0,3,3,6,0,12,0,51,0,6,29,22,71.634499,1.404598,0,0,23,0,0,22,0,0,6,0,0,1.3500746,-2.600791,-0.55839258,0.49257571,2.6730392,-2.6968074,-0.48930001,0.6000759,2.6639473,-2.3631136,-0.32682481,0.69419485,2.913425,34.588554,3,0.090909094,12,55,2,33,4,3,0.090909094,41,0,20.283728,16.612263,14.162772,15.748194,14.01157,9.5896673,6.7883463,8.6622686,3,3,0.75929338,14,0,-0.78572237,-0.43323097,-0.019005418,2.835288,-0.9404614,-0.34855363,0.11787844,2.9201875,-0.50864291,-0.20310614,0.126399,3.0982275,20.877869,8.1647997,3.4565377,16.532173,6.4080372,2.6950665,3.6530612,6,0,1,0,3.11374,-4.6403499,10.555151,0,1,26,1,5,3,1,3.8429999,-3.849,2.2878754,-2.2878754,0.076760188,0.15093935,100.96093,113.47796,21.821968,8.458519,0,0,0,57.720928,24.509808,0,0,0,13.566921,12.518781,0.92611033,0.30681431,0.073889673,0.073889673,0.69318569,0,326.9501,108.31644,26.085701,26.085701,244.71938,0,0.5,1,3.8429999,-3.849,0.11007026,0.14809041,0.62097192,0.2946789,0.14331552,0.37902811,0.70532107,0.23571259,219.22531,104.0322,50.595509,133.8105,249.0036,83.214981,7,1,5,0.11007026,0.14809041,0.55172414,3.70327,54.999439,5.6876111,12.937299,20.926258,33.418941,92.821716,4.4107962,70.572739,0,91.643951,10.59045,23.862217,54.999439,0,56.307533,0,89.441139,26.613869,136.19455,63.220001,0.39679351,6.044394,3.4797344,9.4239254,353.0358,519.46063,26.085701,0,0,0,301.48703,8.458519,26.085701,394.423,2115,57,166,0.75039715,0.5,0.3,2,2,1 795,O1c2c(CC[C@]1(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)c(C)c(OC(=O)c1cccnc1)c(C)c2C,Tocopheryl Nicotinate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,100.44603,0,0,2,3,3,0,12,0,92,0,3,39,34,112.30812,1.2207404,0,0,35,0,0,53,0,1,3,0,0,1.3984128,-2.7968192,-0.37767589,0.27979913,2.7437928,-2.7161994,-0.2896319,0.32666427,2.8666193,-2.5441573,-0.12483581,0.49503323,2.9947388,64.049973,14,0.34146342,12,94,1,41,16,15,0.36585367,81,0,28.578775,25.991585,24.319626,25.457455,18.503527,15.442338,13.905319,15.347878,3,0,0.64581144,24,0,-0.807307,-0.35716715,-0.11993513,3.0845981,-0.89889586,-0.23546322,-0.037,3.2039535,-0.53888142,-0.15466084,0.054441065,3.3186302,33.501488,16.011696,10.050612,28.7621,13.689,8.5668249,10.095497,4,0,0,2,10.875,-11.2275,16.322178,0,1,17,0,3,15,3,2.6600001,-2.661,2.2797747,-2.2797747,0.13170342,0.14825527,242.49574,36.187122,0,0,0,0,14.708499,134.43861,144.60121,0,0,0,21.753254,2.503756,0.93469703,0.50830036,0.040652737,0.065302961,0.49169964,0.024650225,557.72272,303.29684,24.25701,38.965508,293.39136,14.708499,0.5,1,2.6600001,-2.661,0.23834586,0.23299511,0.93469703,0.096534461,0.040652737,0.065302961,0.90346551,0.024650225,557.72272,57.600975,24.25701,38.965508,539.08722,14.708499,12,0,3,0.23834586,0.23299511,0.23076923,9.7488298,21.999775,24.530994,0,0,53.02248,18.868406,0,69.71508,188.68405,277.09497,16.19215,23.862217,38.785305,13.232388,26.41473,0,277.26755,7.7454643,266.60812,48.419998,0.30278754,6.3575521,4.3034883,10.223867,596.68823,829.67401,21.753254,0,0,0,515.9624,17.212255,21.753254,535.81299,6350,61,196,0.2188075,0.73326939,0.8,4,2,0 796,O1c2c(N(c3c1cccc3)CCOc1ccc(cc1)CC(OCC)C(O)=O)cccc2,Ragaglitazar,,,0,Fourches,,,,,,,,,,,,0,Ekins,,,,,,,0/3,Fourches LiuZ_Pfizer Ekins,Negative,0,65.779823,0,0,3,4,4,0,18,0,56,2,6,31,24,81.409424,1.4537398,0,0,25,0,0,25,0,1,5,0,0,1.2172948,-2.52582,-0.60539246,0.66565502,2.5383315,-2.6044109,-0.51886725,0.76599854,2.568778,-2.2765098,-0.46476308,0.81416959,2.7792547,36.016174,9,0.2647059,18,59,1,34,6,9,0.2647059,40,0,21.631182,17.361401,14.833981,16.93251,15.152199,10.350248,7.7336512,10.28959,1,1,0.72887373,16,0,-0.80141521,-0.42108363,0.067945942,2.6561301,-0.95840967,-0.33210993,0.15365201,2.7874043,-0.51705462,-0.21486498,0.18957564,2.9416618,24.134949,11.92344,6.3208814,18.028337,8.8138275,4.6366668,5.1257629,6,1,1,1,4.5780001,-6.03054,11.882909,0,1,22,1,4,9,1,4.8189998,-4.8210001,2.4856637,-2.4856637,0.11627103,0.14744776,66.702637,109.32048,21.821968,0,10.324173,14.708499,0,94.485641,73.529427,0,0,0,13.566921,15.278809,0.87163818,0.46900815,0.06872309,0.12836182,0.53099185,0.059638727,365.86014,196.86079,28.84573,53.878403,222.87775,25.032671,0.5,1,4.8189998,-4.8210001,0.13675037,0.13482679,0.76324672,0.42434302,0.062758051,0.2367533,0.57565701,0.17399524,320.36404,178.11311,26.341974,99.374481,241.62543,73.032509,8,0,4,0.13675037,0.13482679,0.51612902,5.0415702,25.12409,7.7454643,41.330753,85.677322,3.185575,18.868406,0,211.71822,0,54.569794,11.86548,34.862103,21.999775,28.509541,25.384508,5.513495,230.58662,68.03756,33.326015,68.230003,0.36875206,6.0874629,3.8389554,9.5815048,419.73856,575.51398,5.0075121,0,0,0,348.77707,17.212255,32.141354,419.47699,3124,49,160,0.074402288,0.29596525,1.0,0,1,0 797,O1c2c(NC1=O)cccc2N1CCN(CC1)Cc1cc(ccc1)-c1ccccc1,Bifeprunox,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,62.48024,0,0,2,3,2,0,18,0,52,1,3,29,23,75.586952,1.4535953,0,0,24,0,0,23,0,3,2,0,0,1.0880995,-2.7499425,-0.60862815,0.65928024,2.6537955,-2.8548677,-0.49405053,0.77358264,2.6093149,-2.4552438,-0.45802242,0.82406056,2.9439847,32.63776,4,0.12121212,18,56,1,33,2,4,0.12121212,37,0,19.631182,16.174662,13.963737,16.062267,14.259152,9.9967394,7.0796213,9.6742344,0,0,0.71180606,16,0,-0.84790605,-0.38882181,0.070326813,2.7551396,-1.0168538,-0.27604318,0.15400366,2.8390193,-0.5109117,-0.2016183,0.18114392,3.0390797,20.877869,9.6465025,4.9240375,14.957328,6.822093,3.4491696,3.5186305,5,1,1,0,4.3899999,-6.33078,11.319531,0,1,28,0,5,6,2,4.941,-4.941,2.0760548,-2.0760548,0.17834133,0.14416265,108.61549,64.583733,8.458519,8.6190128,0,0,19.199511,43.390331,110.29414,0,0,13.566921,2.6406472,0,0.90666831,0.44782877,0.042722516,0.093331672,0.55217123,0.05060916,343.96121,169.89203,16.207567,35.407078,209.47626,19.199511,0.5,1,4.941,-4.941,0.15786278,0.16960129,0.71007669,0.43618551,0.042722516,0.28992331,0.56381446,0.2472008,269.38058,165.47496,16.207567,109.98772,213.89334,93.780151,8,0,5,0.15786278,0.16960129,1,4.8664999,14.124202,28.451702,0,73.758316,3.185575,0,0,218.08936,0,53.058716,11.56617,23.862217,14.124202,3.1243138,8.4290028,29.895395,230.15779,81.074951,0,44.810001,0.39679351,6.044394,3.7726836,9.383379,379.36829,541.53369,13.566921,0,0,5.6825762,319.68271,21.703266,19.249496,385.46698,2543,45,158,0.32264629,0.64797324,0.8,0,1,0 798,O1c2c(OC1)cc1N(N=C(C(O)=O)C(=O)c1c2)CC,Cinoxacin,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,A ,1,Rodgers,,,,2/3,Fourches LiuZ_SIDER Rodgers,Positive,1,33.997929,0,0,1,1,6,0,6,0,29,2,8,19,8,51.032978,1.7597579,0,0,12,0,0,10,0,2,5,0,0,1.8135222,-2.4683857,-0.55852491,0.56258357,2.4593332,-2.5223832,-0.54345036,0.62299436,2.5203588,-2.1916583,-0.34641621,0.77303195,2.7539885,18.66007,2,0.095238097,6,31,3,21,3,2,0.095238097,22,0,13.568549,10.043548,7.0689139,7.8698792,9.1133919,5.6927023,3.1118073,4.0067668,0,0,0.85581756,8,0,-0.79416156,-0.46678895,0.033289567,2.4463141,-0.95372665,-0.42187533,0.11615614,2.5156169,-0.5075351,-0.22173522,0.20775612,2.7321799,13.959184,5.4131112,2.3801653,10.143097,3.8572199,1.6702445,2.0591662,7,1,1,0,1.428,-2.3452899,6.3324008,0,1,15,1,3,2,0,3.733,-3.7349999,1.9244176,-1.9244176,0.16357489,0.16951545,36.727795,23.761095,16.917038,27.900824,18.782692,0,14.708499,24.509808,18.747677,0,9.4210396,0,27.133842,12.775052,0.68277991,0.4001438,0.17247804,0.31722009,0.5998562,0.14474204,157.98528,92.587418,39.908894,73.400085,138.79794,33.491192,0.5,1,3.733,-3.7349999,0.19287436,0.17402945,0.46446797,0.3191202,0.21319383,0.53553206,0.68087983,0.32233819,107.47109,73.839745,49.329933,123.91428,157.54562,74.584343,4,0,3,0.19287436,0.17402945,0.15789473,0.87849998,25.001568,16.189823,23.862217,66.808914,27.047791,16.663008,0,35.286369,0,46.569618,6.49863,47.724434,38.662785,28.387018,13.672431,2.7567475,35.286369,57.613514,33.326015,88.43,0.51875818,5.3923173,2.8079257,8.2348337,231.38536,306.39825,27.995472,0,0,0,107.15008,58.175026,55.129314,262.22101,629,33,104,0.093703963,0.019077053,0.0,0,0,1 799,O1c2c(OCC1C(=O)N1CCN(CC1)c1nc(N)c3cc(OC)c(OC)cc3n1)cccc2,Doxazosin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,I ,0,Rodgers,,,,1/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,66.659828,0,0,2,3,7,0,16,0,58,1,8,33,20,96.405289,1.6621602,0,0,23,0,0,25,0,5,5,0,0,1.1228069,-2.7165072,-0.56834251,0.59624439,2.6708164,-2.8759196,-0.54868025,0.63331282,2.5313928,-2.4353869,-0.40038866,0.75636977,2.9382498,41.892174,5,0.13513513,17,62,1,37,2,5,0.13513513,44,0,22.949018,18.484432,14.076985,15.551678,16.067213,10.685696,5.4289742,7.0244045,1,1,0.77297896,18,0,-0.84266353,-0.41987026,0.042103767,2.7588971,-1.3348329,-0.41458052,0.10306808,2.7731667,-0.50646913,-0.197653,0.16144761,3.024482,24.68371,10.947668,5.2593136,18.486128,8.1197281,3.8732514,4.5485554,10,2,1,0,0.97974002,-5.05583,12.012991,1,1,28,0,5,7,3,6.5560002,-6.5599999,3.1087506,-3.1087506,0.082120582,0.11107995,122.0347,102.69318,62.262665,4.9049287,15.681574,12.949531,0,49.019615,24.509808,0,0,11.365152,20.21804,10.015024,0.83879572,0.26426381,0.09548448,0.16120428,0.73573619,0.065719791,365.4249,115.12764,41.598217,70.229324,320.52658,28.631105,0.5,1,6.5560002,-6.5599999,0.10982306,0.13719513,0.47669896,0.26426381,0.09548448,0.52330101,0.73573619,0.42781654,207.67592,115.12764,41.598217,227.9783,320.52658,186.38008,9,0,5,0.10982306,0.13719513,1,1.7178,80.021049,41.954155,30.330866,94.68457,0,70.767738,0,110.57621,0,25.200726,12.22004,23.862217,80.694923,3.1243138,27.442362,8.9441147,138.75629,99.943352,70.767738,112.27,0.35823497,6.2094536,3.9000766,9.7593842,435.65421,584.08185,34.947098,0,0,17.742489,320.625,39.821667,52.689587,451.483,3556,59,180,0.36645606,0.27711174,0.6,1,1,0 800,O1c2c([C@H]3[C@@H](CCC(=C3)C)C1(C)C)c(O)cc(c2)CCCCC,Delta9-tetrahydrocannabinol (Dronabinol),0,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/4,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,58.567791,0,0,2,3,2,0,6,0,53,1,3,23,21,62.134399,1.1723472,0,0,21,0,0,30,0,0,2,0,0,1.7230142,-2.7908635,-0.20923759,0.27697945,2.7728155,-2.750674,-0.11721742,0.29776707,2.8501389,-2.5388672,-0.072248161,0.40915841,3.0258715,34.712212,4,0.16,6,55,1,25,6,4,0.16,48,0,16.61252,14.984854,14.129392,14.905413,10.919852,9.1417093,8.5098543,9.5806999,2,0,0.65405726,12,0,-0.79875016,-0.29728782,-0.077594332,2.9504712,-0.89647192,-0.19761272,-0.037,3.0765262,-0.53147447,-0.12079347,0.051728476,3.2009046,17.811199,7.0869246,3.6651394,15.436004,6.0997062,3.138165,4.0936995,2,1,1,1,5.5100002,-5.77949,9.4520512,0,1,16,1,3,4,1,2.046,-2.0469999,1.3904408,-1.3904408,0.1563004,0.25851512,113.10857,29.713198,0,0,10.324173,0,0,117.76663,50.613747,0,0,0,0,10.271297,0.9379276,0.5384357,0.03095651,0.062072381,0.46156433,0.031115873,311.20215,178.65167,10.271297,20.595469,153.14595,10.324173,0.5,1,2.046,-2.0469999,0.21994135,0.25989252,0.89433646,0.16172999,0.074547671,0.10566355,0.83827001,0.031115873,296.73871,53.661629,24.734739,35.058914,278.13599,10.324173,6,0,3,0.21994135,0.25989252,1,5.7357702,36.385113,0,0,0,10.781946,22.05398,4.4107962,52.929554,94.342026,143.79091,9.5264797,0,36.385113,4.4107962,24.454376,0,166.13998,0,133.30406,29.459999,0.45137304,5.643856,3.2541862,8.7517214,331.79761,480.79736,2.503756,0,0,0,287.87,0,16.070677,314.46899,1150,40,124,0.8382411,0.25433135,0.6,2,0,0 801,O1c2c(cc(cc2)C(C)C)C(=O)c2cc(C(O)=O)c(nc12)N,Amlexanox ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,42.903103,0,0,1,2,4,0,12,0,36,3,7,22,12,58.814331,1.6337314,0,0,16,0,0,14,0,2,4,0,0,1.7396631,-2.5372796,-0.64937532,0.65876329,2.488817,-2.3828623,-0.57565248,0.74173754,2.6461136,-2.2763414,-0.44366989,0.83588547,2.7614155,19.796898,2,0.083333336,12,38,2,24,4,2,0.083333336,24,0,16.016144,12.083274,9.3867512,10.60193,10.379918,6.7847519,5.00876,6.4375238,0,0,0.78658724,10,0,-0.78510189,-0.46938157,0.080454446,2.5261748,-1.334884,-0.32937944,0.20507514,2.6439507,-0.51794386,-0.23242424,0.23857538,2.8089831,16.84375,6.4814816,3.1653478,11.828333,4.4679928,2.1528051,2.4022231,6,3,1,0,2.4590001,-4.56566,7.9415708,0,1,16,1,3,2,0,4.2179999,-4.2189999,2.0038342,-2.0038342,0.14686723,0.16339345,29.857702,32.145683,28.428589,21.408051,10.324173,14.708499,0,38.973251,49.750259,0,0,5.6825762,36.288715,7.7675405,0.72843444,0.50288677,0.1806484,0.27156553,0.49711326,0.090917133,200.56354,138.46234,49.738834,74.771507,136.8727,25.032671,0.5,1,4.2179999,-4.2189999,0.15030821,0.21332069,0.55652434,0.36670592,0.17155491,0.44347566,0.63329411,0.27192074,153.23065,100.96699,47.235077,122.10439,174.36806,74.869308,5,1,3,0.15030821,0.21332069,1,2.8220999,43.897076,30.218605,0,25.385227,60.466732,0,4.4107962,70.572739,0,79.037979,7.9646201,47.724434,27.785418,25.385227,27.211124,2.3279202,103.46992,13.433075,66.652031,102.51,0.46637034,5.5849624,3.1317515,8.6334143,275.33505,379.23065,19.249496,0,0,17.742489,141.55209,49.810867,64.125832,298.298,995,40,120,0.1799657,0.21128406,0.0,1,0,0 802,O1c2c(cc(cc2)[C@H](C(O)=O)C)Cc2cccnc12,Pranoprofen,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,38.57431,1,1,0,0,3,0,12,0,32,2,5,19,13,48.536037,1.5167512,0,0,15,0,0,13,0,1,3,0,0,1.622511,-2.4507737,-0.59539855,0.62246311,2.4841468,-2.3910148,-0.52822423,0.72698289,2.5760143,-2.1941187,-0.41448683,0.78178722,2.7443674,18.405691,2,0.095238097,12,34,1,21,3,2,0.095238097,21,0,13.405413,10.459482,8.748559,9.9911995,9.1478672,6.1229677,4.8051829,6.2684216,1,0,0.75312585,10,0,-0.74079251,-0.45355499,0.067258187,2.497716,-0.87404335,-0.35101753,0.14737011,2.6285744,-0.50082177,-0.22613156,0.18176942,2.7761924,13.959184,5.7800002,2.8800001,10.051,4.0788455,2.0005257,2.1577094,4,1,1,0,2.539,-3.0225201,7.1385612,0,1,16,1,3,2,0,3.184,-3.187,1.44673,-1.44673,0.18441281,0.2286669,53.248085,34.050835,0,12.949531,10.324173,14.708499,0,47.674564,36.764713,0,0,5.6825762,16.070677,7.7675405,0.77197295,0.47633967,0.12339344,0.22802706,0.52366036,0.10463362,184.68773,113.96007,29.520794,54.553467,125.28112,25.032671,0.5,1,3.184,-3.187,0.20697236,0.20395356,0.69194037,0.40720803,0.11292803,0.30805963,0.59279197,0.1951316,165.54063,97.420929,27.017036,73.700554,141.82027,46.683517,5,0,3,0.20697236,0.20395356,1,2.9661701,10.999887,24.530994,23.862217,25.385227,9.5567245,18.868406,4.4107962,105.43027,0,43.384045,6.9609799,23.862217,27.785418,25.385227,24.025549,0,124.29868,7.7454643,33.326015,59.419998,0.51875818,5.3923173,3.075386,8.1883698,239.2412,338.95132,5.6825762,0,0,0,161.85161,30.161787,32.816418,255.27299,696,31,102,0.080918528,0.15201353,0.0,0,0,1 803,O1c2c(cc3c(N(CC)C(=CC3=O)C(O)=O)c2CCC)C(=O)C=C1C(O)=O,Nedocromil,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,51.489483,0,0,3,5,6,0,6,0,44,4,10,27,15,70.366013,1.5992277,0,0,19,0,0,17,0,1,7,0,0,1.9558841,-2.5565498,-0.57331693,0.56077737,2.5250933,-2.556468,-0.53497452,0.58187532,2.6290565,-2.2845724,-0.36471036,0.7212835,2.8206573,26.312519,5,0.1724138,6,46,6,29,4,5,0.1724138,34,0,19.877951,14.736254,11.353372,12.593493,12.794131,8.4352179,5.9998178,7.4386182,0,0,0.81225526,10,0,-0.8054387,-0.4894565,0.090266049,2.7384148,-0.94462526,-0.38497826,0.12712806,2.8082814,-0.52491117,-0.24465184,0.24483627,3.020179,21.702734,8.7885342,4.0247245,16.088139,6.4342213,2.919343,3.8338757,8,2,1,0,2.392,-5.2429199,9.3790808,0,1,16,1,3,5,0,4.8720002,-4.8740001,2.5117357,-2.5117357,0.12540361,0.13008854,100.0034,30.162767,0,25.375559,20.648346,0,29.416998,20.956217,46.196667,0,0,0,54.267685,18.038837,0.64536726,0.4041523,0.20954375,0.35463274,0.59584773,0.14508899,222.69461,139.45941,72.306519,122.37186,205.60707,50.065342,0.5,1,4.8720002,-4.8740001,0.14490969,0.13336068,0.56536645,0.32248792,0.20228788,0.43463355,0.67751205,0.23234569,195.089,111.27977,69.802765,149.97748,233.7867,80.174706,5,0,3,0.14490969,0.13336068,1,2.17377,14.124202,26.86615,47.724434,69.21003,57.281158,26.868582,0,52.929554,18.868406,74.652206,9.4183598,95.448868,10.999887,53.894768,22.800329,2.7567475,90.666367,45.305729,66.652031,121.21,0.40063059,5.8579812,3.1187828,9.2743359,345.06647,457.1777,27.133842,0,0,0,195.10063,48.837795,81.401527,371.345,1602,52,144,0.28765252,0.30122259,0.0,0,0,0 804,O1c2c(ccc(C)c2C)C(=O)c2c1c(ccc2)CC(O)=O,Vadimezan,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,42.4631,0,0,1,1,3,0,12,0,35,2,5,21,15,48.735069,1.3924305,0,0,17,0,0,14,0,0,4,0,0,1.7988836,-2.3872933,-0.55283922,0.56288922,2.4084647,-2.332619,-0.48016179,0.63439679,2.5311832,-2.0945277,-0.37546581,0.71177965,2.7030277,19.136898,2,0.086956523,12,37,2,23,2,2,0.086956523,23,0,15.1459,11.765817,10.093858,11.438793,9.9860706,6.6519108,5.6118073,7.4375238,0,0,0.75553703,9,0,-0.75700992,-0.47144336,0.083926216,2.5477667,-0.88950503,-0.3243545,0.11183961,2.6750331,-0.47902614,-0.22477631,0.19992821,2.8374069,15.879017,6.2456746,2.933454,11.334827,4.376442,2.0263269,2.3622007,4,1,1,0,3.016,-4.6718998,7.8012629,0,1,16,1,3,2,0,3.135,-3.1370001,1.6046345,-1.6046345,0.16454072,0.20629068,34.123089,51.362362,0,8.458519,10.324173,14.708499,0,68.630783,36.764713,0,0,0,27.133842,10.271297,0.76148498,0.54550433,0.14288917,0.23851502,0.4544957,0.09562584,199.33946,142.80063,37.40514,62.437809,118.97664,25.032671,0.44444445,0.80000001,3.135,-3.1370001,0.21020734,0.20720434,0.70549816,0.4022705,0.13332473,0.29450184,0.5977295,0.16117711,184.68338,105.30527,34.901382,77.093887,156.472,42.192505,5,1,3,0.21020734,0.20720434,0,3.26721,10.999887,13.433075,23.862217,25.385227,39.790092,18.868406,0,88.215919,0,77.138885,7.7204299,47.724434,10.999887,25.385227,26.41473,0,107.08433,13.433075,66.652031,63.599998,0.48250595,5.523562,2.9768009,8.5189295,261.77728,373.63489,13.566921,0,0,0,181.62761,25.670774,40.700764,282.29498,844,38,114,0.11848354,0.13043936,0.2,0,0,0 805,O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2ccc([N+](=O)[O-])cc2)C1=O,Acenocoumarol,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/4,Zhu Fourches LiuZ_Pfizer Ekins,Positive,1,49.353893,0,0,2,3,3,0,12,0,41,1,4,26,18,64.835876,1.5813628,0,0,19,0,0,15,0,1,6,0,0,1.7438524,-2.495893,-0.61366171,0.63185239,2.55707,-2.4538331,-0.52544254,0.7295658,2.6237433,-2.244143,-0.40859708,0.79366773,2.8157785,21.486105,5,0.17857143,12,43,4,28,5,5,0.17857143,27,0,18.84457,13.838928,10.903259,12.560114,12.379918,7.8667278,6.2378693,8.3433371,1,1,0.80212295,12,0,-0.75602782,-0.44997752,0.072509021,2.6476924,-0.91159987,-0.33305657,0.15707959,2.7402685,-0.49454215,-0.21862867,0.19647335,2.915072,20.727041,9,4.716269,14.661879,6.2708125,3.2506318,3.5362267,7,1,1,0,3.3659999,-5.1694598,9.2555246,1,1,17,1,3,5,0,4.4060001,-4.4070001,2.0538058,-2.0538058,0.14503253,0.17464073,61.011978,57.276699,8.458519,0,10.324173,21.408051,0,45.466026,49.019615,0,0,0,63.568645,7.7675405,0.68218315,0.51132035,0.2199689,0.31781688,0.48867965,0.097847983,221.23283,165.82182,71.336189,103.06841,158.47942,31.732224,0.5,1,4.4060001,-4.4070001,0.20585565,0.12933968,0.66433859,0.53589833,0.2199689,0.33566141,0.46410167,0.11569251,215.44583,173.7925,71.336189,108.85542,150.50874,37.519226,6,1,3,0.20585565,0.12933968,1,3.5458,10.999887,20.518692,47.724434,76.320236,6.37115,3.185575,4.4107962,146.3889,18.868406,41.326191,9.2761202,54.810047,10.999887,76.320236,19.210949,8.0001755,160.01389,13.433075,33.326015,109.42,0.41210872,5.8073549,3.3067617,9.1347256,324.30124,440.49356,27.133842,0,0,0,208.16368,59.601822,40.700764,353.32999,1592,44,136,0.39907625,0.11833394,0.0,0,0,1 806,O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2ccccc2)C1=O,Warfarin,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,NA ,,Rodgers,0,1,Chen,4/6,Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,47.316689,0,0,2,3,3,0,12,0,39,1,4,23,17,53.420063,1.3697453,0,0,19,0,0,16,0,0,4,0,0,1.7864406,-2.4981649,-0.60492963,0.62197834,2.5549035,-2.4538798,-0.52008808,0.72125185,2.6216443,-2.2438772,-0.40271154,0.78819245,2.8151462,21.323313,4,0.16,12,41,3,25,5,4,0.16,26,0,16.396976,12.652568,10.98061,12.68987,11.075387,7.3672891,6.3271856,8.5268402,1,1,0.74013263,10,0,-0.75943661,-0.41919118,0.066223681,2.6165764,-0.91159868,-0.30913788,0.14983915,2.7155795,-0.49103469,-0.21754384,0.19599891,2.893661,17.811199,7.9200001,3.9837031,12.623818,5.5178261,2.7393954,3.0285232,4,1,1,0,3.431,-4.37923,8.7128038,0,1,17,1,3,4,0,3.516,-3.517,1.7350788,-1.7350788,0.1716744,0.20672153,36.502171,57.514053,8.458519,0,10.324173,14.708499,0,45.466026,85.784325,0,0,0,29.637598,7.7675405,0.78917748,0.56946868,0.1262992,0.21082252,0.43053135,0.08452332,233.7251,168.65549,37.40514,62.437809,127.50742,25.032671,0.5,1,3.516,-3.517,0.20079637,0.16206995,0.76061714,0.51362395,0.1262992,0.23938288,0.48637608,0.11308368,225.26657,152.11635,37.40514,70.896332,144.04655,33.491192,5,1,3,0.20079637,0.16206995,1,3.6375999,10.999887,13.433075,47.724434,25.385227,6.37115,3.185575,4.4107962,164.03209,18.868406,38.569443,8.6106796,47.724434,10.999887,25.385227,19.210949,5.2434282,177.65706,13.433075,33.326015,63.599998,0.45137304,5.643856,3.0480061,8.7969408,296.1629,416.59152,27.133842,0,0,0,213.2446,25.670774,40.700764,308.33298,1092,38,120,0.25693366,0.068641558,0.0,0,0,1 807,O1c2c(cccc2)C(O)=C([C@H](CC)c2ccccc2)C1=O,Phenprocoumon,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,44.754688,0,0,1,1,2,0,12,0,37,1,3,21,17,48.936237,1.322601,0,0,18,0,0,16,0,0,3,0,0,1.7500238,-2.5513999,-0.59281689,0.64583635,2.548456,-2.4355497,-0.51710945,0.74781644,2.6731689,-2.2949533,-0.42484355,0.80378902,2.8145895,20.365313,3,0.13043478,12,39,2,23,4,3,0.13043478,25,0,14.819627,11.74432,10.48061,12.112519,10.219545,7.0167184,6.1807394,8.2483482,1,0,0.71696877,10,0,-0.77617216,-0.39292976,0.076334193,2.590555,-0.91151971,-0.27414772,0.16445385,2.7127304,-0.52086455,-0.21605732,0.19305076,2.8692496,15.879017,7.0507812,3.2,11.409887,4.9752216,2.2266066,2.703177,3,1,1,0,4.6170001,-5.3144798,8.1689425,0,1,17,1,3,3,0,2.9460001,-2.947,1.5409883,-1.5409883,0.19328973,0.23275861,27.800856,57.514053,0,0,10.324173,14.708499,0,35.419662,104.53201,0,0,0,16.070677,7.7675405,0.82172853,0.59747356,0.086957164,0.17827147,0.40252644,0.091314308,225.26657,163.78989,23.838217,48.870888,110.34758,25.032671,0.5,1,2.9460001,-2.947,0.23964699,0.19341703,0.82172853,0.50540131,0.086957164,0.17827147,0.49459869,0.091314308,225.26657,138.54944,23.838217,48.870888,135.58803,25.032671,5,0,3,0.23964699,0.19341703,1,4.0685,10.999887,7.7454643,23.862217,25.385227,6.37115,3.185575,4.4107962,164.03209,18.868406,38.569443,8.1099796,23.862217,10.999887,25.385227,19.210949,5.2434282,177.65706,7.7454643,33.326015,46.529999,0.48250595,5.523562,3.010267,8.5192394,274.13745,390.98352,13.566921,0,0,0,213.2446,17.212255,27.133842,280.323,858,36,110,0.29141209,0.071036078,0.2,0,0,1 808,O1c2c(cccc2C(OCCN2CCCCC2)=O)C(=O)C(C)=C1c1ccccc1,Flavoxate,1,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,63.217827,0,0,2,3,3,0,12,0,54,0,3,29,22,76.628418,1.4190449,0,0,24,0,0,25,0,1,4,0,0,1.3527216,-2.7800403,-0.58654606,0.6417774,2.6930499,-2.8040004,-0.47890571,0.74749184,2.7387633,-2.5102232,-0.44100392,0.79259014,2.9572663,35.058174,5,0.15625,12,57,3,32,3,6,0.1875,42,0,20.216969,16.648756,14.568549,16.225405,14.147867,10.16268,7.9047008,10.043676,0,0,0.71844172,15,0,-0.85221255,-0.39548284,0.066208795,2.6861117,-0.95823604,-0.26713726,0.15276486,2.7488825,-0.52420789,-0.19771065,0.17482449,2.9511306,22.203125,10.543388,5.2577777,16.984631,7.9828677,3.9508054,4.6753812,5,0,1,0,4.2849998,-5.5992098,11.23357,0,1,23,1,4,7,0,3.8610001,-3.8629999,2.0727506,-2.0727506,0.14299349,0.1496041,81.590195,70.480751,8.458519,8.458519,0,14.708499,0,87.044762,82.230736,0,0,0,27.133842,5.0075121,0.87834787,0.52300668,0.083459467,0.12165212,0.47699332,0.038192652,338.26349,201.41685,32.141354,46.849854,183.69649,14.708499,0.46666667,0.875,3.8610001,-3.8629999,0.16420616,0.2096816,0.72129536,0.34376666,0.07695812,0.27870467,0.65623337,0.20174655,277.78046,132.38913,29.637598,107.33289,252.72421,77.69529,8,0,4,0.16420616,0.2096816,1,4.3355999,10.999887,16.557388,10.999887,76.244995,57.281158,3.185575,0,146.3889,56.605217,38.569443,11.101,58.724319,14.124202,0,17.985727,5.2434282,197.75069,89.67807,33.326015,55.84,0.38828552,6,3.6380606,9.4165077,385.11334,544.88342,27.133842,0,0,0,312.01007,28.17453,27.133842,391.46698,2358,48,152,0.17703357,0.90650368,0.5,0,0,0 809,O1c2c(cccc2NC(=O)c2ccc(OCCCCc3ccccc3)cc2)C(=O)C=C1c1[nH]nnn1,Pranlukast,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,71.56424,0,0,4,6,7,0,23,0,59,4,11,36,24,95.042412,1.6108884,0,0,27,0,0,23,0,5,4,0,0,1.0109572,-2.5900898,-0.64670706,0.68934739,2.5516012,-2.5318875,-0.53807992,0.74320018,2.6381779,-2.3446124,-0.48399371,0.85431087,2.7988596,32.211761,9,0.22499999,23,63,3,40,5,10,0.25,37,0,24.744066,19.308615,15.333981,17.794317,17.669836,11.563481,8.656971,11.657398,0,0,0.76060754,21,0,-0.80104566,-0.429059,0.082002454,2.5882065,-0.99313337,-0.34624612,0.16445385,2.6952443,-0.52640218,-0.21605732,0.22506014,2.8722816,27.5625,13.875172,7.5675459,18.890587,9.3985395,5.083848,4.931776,9,2,1,0,4.4590001,-6.8976202,13.522271,0,1,28,0,5,9,3,5.0440001,-5.0450001,2.6856885,-2.6856885,0.095462479,0.12834419,40.055759,96.298691,16.917038,25.696545,11.190562,12.949531,0,128.1609,73.529427,9.4210396,0,3.8753545,27.133842,5.1444035,0.86612499,0.5490225,0.080274776,0.13387498,0.45097747,0.053600211,390.07941,247.26497,36.153599,60.293694,203.10812,24.140093,0.47619048,0.90909094,5.0440001,-5.0450001,0.10785091,0.11298315,0.75614053,0.48044848,0.11624813,0.24385948,0.51955152,0.12761135,340.54535,216.38107,52.35503,109.82776,233.99202,57.472725,11,0,5,0.10785091,0.11298315,1,4.4698701,21.999775,78.701126,16.663008,20.926258,59.609077,18.868406,0,234.60483,37.736813,13.243604,13.28254,47.724434,71.743752,16.663008,22.371502,26.010927,285.96661,31.872654,0,119.09,0.33426812,6.321928,4.1758127,9.9931526,450.37311,633.06238,42.7971,0,0,5.6825762,313.69513,35.102367,80.481262,481.51199,5043,54,188,0.56095988,0.9662711,1.0,3,4,1 810,O1c2c3[C@]4(C1CC(O)C=C4)CCN(Cc3ccc2OC)C,Galantamine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,47.428654,0,0,1,1,4,0,6,0,42,1,5,21,17,59.99691,1.4284979,0,0,17,0,0,21,0,1,3,0,0,1.7225293,-2.7041597,-0.47642598,0.54436255,2.7775531,-2.7477052,-0.46507743,0.52923244,2.7859082,-2.4587169,-0.34871536,0.65851974,3.0322688,28.769346,1,0.041666668,6,45,1,24,3,1,0.041666668,38,0,14.612519,12.503452,10.792529,11.620955,10.136995,7.5683708,5.1783037,6.2339468,3,2,0.72246343,8,0,-0.85544312,-0.37100273,0.018784031,2.9391599,-0.92627329,-0.3119356,0.045338798,3.0084636,-0.52130651,-0.19173624,0.13663431,3.1943612,14.583333,5.2739224,2.1421487,12.457036,4.4673252,1.802871,2.6499822,4,1,1,0,2.4909999,-2.29458,7.9711399,0,1,20,1,4,1,0,3.378,-3.3800001,1.6497313,-1.6497313,0.12741938,0.23499697,109.2114,48.19833,16.917038,0,10.324173,0,0,46.403446,36.764713,0,0,0,0,12.775052,0.91767746,0.34192875,0.045528576,0.082322545,0.65807128,0.03679397,257.49493,95.943207,12.775052,23.099226,184.65096,10.324173,0.375,0.60000002,3.378,-3.3800001,0.12374186,0.23964497,0.52942753,0.2359698,0.13287824,0.47057247,0.76403022,0.33769423,148.55428,66.211746,37.284859,132.03989,214.38242,94.755028,5,0,4,0.12374186,0.23964497,0.047619049,2.1166999,47.385002,3.1243138,12.937299,18.439579,6.37115,68.281059,0,70.572739,37.736813,28.926434,8.0007801,0,50.509315,0,29.795305,0,126.74912,18.439579,68.281059,41.93,0.49641782,5.5849624,2.7680156,8.5427208,280.59415,397.74884,5.0075121,0,0,0,243.25903,0,18.574432,287.35898,766,44,122,0.68368214,0.1261728,0.0,0,0,0 811,O1c2c3[C@]45[C@]6(CC([C@](O)(C(C)(C)C)C)[C@](OC)(CC6)C14)C(N(CC5)CC1CC1)Cc3ccc2O,Buprenorphine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,82.686516,0,0,3,4,5,0,6,0,75,2,7,34,29,98.620323,1.3149376,0,0,29,0,0,41,0,1,4,0,0,1.4184848,-3.0181401,-0.34617397,0.39396048,3.0393839,-3.0611908,-0.32266542,0.37884554,3.0223937,-2.776957,-0.20069684,0.54914838,3.2791848,50.633488,4,0.1,6,81,0,40,5,5,0.125,75,0,23.88854,21.4862,19.328062,19.896976,16.016588,13.553135,11.163068,11.912251,7,3,0.70467991,10,0,-0.85398555,-0.36171022,-0.073095597,3.6399848,-0.96149385,-0.30752406,-0.037,3.6677508,-0.53780234,-0.18790448,0.071042605,3.8681831,23.141251,6.8963265,2.4860208,21.55414,6.4090734,2.3067651,4.0630021,5,2,1,0,4.8249998,-4.1974201,12.930479,0,1,28,0,7,5,2,4.1269999,-4.1279998,2.3591096,-2.3591096,0.092162624,0.16444917,195.28601,25.592316,21.821968,0,20.648346,0,0,96.32885,68.49794,0,0,0,0,20.542593,0.90820307,0.41310886,0.045780629,0.091796935,0.58689117,0.046016306,407.52707,185.36938,20.542593,41.190937,263.34863,20.648346,0.5,1,4.1269999,-4.1279998,0.10903804,0.19622093,0.77575195,0.14902924,0.045780629,0.22424804,0.85097075,0.17846741,348.09387,66.872108,20.542593,100.62414,381.84592,80.081543,5,0,7,0.10903804,0.19622093,0,4.4137702,61.77034,3.1243138,21.450506,36.879158,15.192742,54.252274,0,35.286369,113.21043,143.79091,13.01996,10.999887,64.894653,8.8215923,27.308624,0,167.3652,36.879158,168.68793,62.16,0.36294666,6.321928,3.1431215,9.9545603,448.71802,663.63464,5.0075121,0,0,0,377.07697,0,32.141354,467.64999,2624,86,220,0.08306358,0.35602644,0.6,4,2,0 812,O1c2c3c4c(c(O)c2C)C(=O)C(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@]1(C)C3=O)/C)=C1NC2(N=C14)CCN(CC2)CC(C)C,Rifabutin,1,Zhu LD,,,0,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,5/6,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,135.52316,0,0,4,6,12,0,6,0,123,5,17,61,39,184.63152,1.5010692,0,0,46,0,0,62,0,4,11,0,0,1.3381522,-2.7988369,-0.45263657,0.51899707,2.788667,-2.8664224,-0.4068445,0.52944171,2.7514088,-2.5531607,-0.32737067,0.66856265,3.0210364,83.894836,4,0.060606062,6,128,9,66,4,5,0.075757578,113,0,44.87722,37.120491,30.618437,32.350124,28.645098,21.252382,15.368132,17.491594,9,0,0.73923397,21,0,-0.85706717,-0.39370251,0.039666101,3.3241477,-1.1370552,-0.30168155,0.028485335,3.3316424,-0.53390414,-0.19274841,0.15778306,3.5662079,50.413223,20.474463,10.297959,42.160534,17.069666,8.5668583,11.797807,15,5,0,2,6.184,-7.8046398,22.637396,1,1,43,0,5,20,5,10.01,-10.013,5.3773766,-5.3773766,0.048223216,0.072727844,300.39517,105.53757,15.318564,8.6190128,48.9981,27.65803,0,85.900566,149.25078,0,0,0,60.087151,33.454536,0.79622382,0.39354089,0.11199653,0.20377615,0.60645908,0.091779627,665.02167,328.69302,93.541687,170.19781,506.52646,76.656128,0.42857143,0.75,10.01,-10.013,0.065834165,0.086787179,0.6374132,0.19813147,0.14134188,0.3625868,0.80186856,0.2212449,532.37994,165.48326,118.0515,302.83954,669.73621,184.78806,12,1,6,0.065834165,0.086787179,0.59016395,4.6157198,123.17707,30.26053,106.59869,55.318733,82.520714,60.868469,0,90.273773,37.736813,343.74701,22.676479,128.44853,107.06541,58.075481,57.802822,0,128.01059,82.454948,368.64401,205.55,0.22114268,7.044394,4.0524049,11.629639,835.21948,1145.8064,67.461525,0,0,11.365152,593.7865,54.886921,119.52744,847.01898,15031,121,334,0.01305343,0.96724963,0.9,4,4,1 813,O1c2c3c4c(c(O)c2C)c(O)c(NC(=O)/C(=C\C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C(C)C(OC)\C=C/O[C@]1(C)C3=O)/C)c1n2c(nc14)C=C(C=C2)C,Rifaximin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,121.80844,0,0,4,6,11,0,13,0,108,5,16,57,38,164.09615,1.5194087,0,0,43,0,0,51,0,3,11,0,0,1.3457303,-2.7796509,-0.52102506,0.55131423,2.7886617,-2.834574,-0.44936863,0.55660826,2.7514117,-2.5531604,-0.34140962,0.70950526,3.0112805,70.251556,2,0.032258064,15,113,8,62,4,3,0.048387095,90,0,41.833252,33.778625,27.737604,30.01326,26.8202,18.957897,13.797435,16.523634,9,8,0.75142318,18,0,-0.81963676,-0.42867905,0.052119665,3.2403915,-0.99764264,-0.29264289,0.035271283,3.2980452,-0.53389138,-0.19151822,0.17216919,3.4909384,46.50156,18.770082,8.96,36.983566,14.864079,7.0740728,9.6443281,14,5,0,3,5.8569999,-8.0837002,21.005911,1,1,42,0,5,16,5,8.8979998,-8.8990002,5.137423,-5.137423,0.050475579,0.076124743,220.05727,116.12518,26.348633,8.6190128,50.863754,27.65803,0,113.96396,111.75542,0,0,5.6825762,40.700764,41.222076,0.78227007,0.41065028,0.11481756,0.21772991,0.58934975,0.10291235,596.86945,313.3248,87.605415,166.1272,449.67188,78.521782,0.33333334,0.5,8.8979998,-8.8990002,0.074061587,0.07641308,0.67159367,0.27485153,0.14694065,0.32840633,0.72514844,0.1814657,512.42371,209.71082,112.11523,250.57294,553.28589,138.45772,12,1,6,0.074061587,0.07641308,0.54385966,6.28582,112.54079,55.38723,106.59869,0,50.204472,41.755016,0,117.35116,34.85754,318.42117,21.44224,104.58631,131.22542,17.643185,56.675102,30.2017,107.91696,53.5494,335.31799,198.89999,0.23381732,6.9541965,3.890692,11.443224,762.9967,1045.87,53.894608,0,0,5.6825762,538.93713,50.919415,113.84486,785.89099,12175,116,314,0.039342657,0.92089295,0.6,4,4,0 814,O1c2c3c4c(c(O)c2C)c(O)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@]1(C)C3=O)/C)c(\C=N\N1CCN(CC1)C)c4O,Rifampicin,1,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,3,1,,,moderate hepatotoxic,1,LiuZ_OBrien,,,,,,1,1,Chen,6/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers(NA) Chen,Positive,1,128.37799,0,0,4,6,13,0,10,0,117,6,19,59,38,179.72084,1.5360756,0,0,43,0,0,58,0,4,12,0,0,1.4801073,-2.7796512,-0.47244185,0.51739305,2.7886617,-2.8551557,-0.40825117,0.52055597,2.7514131,-2.5531604,-0.33340481,0.68026674,3.0112808,78.564003,4,0.063492067,11,121,7,63,4,5,0.079365082,103,0,43.670116,35.346779,28.411331,30.272774,27.730885,19.788517,13.386751,15.629786,9,0,0.7500602,21,0,-0.85567832,-0.40211815,0.040046491,3.2419894,-0.99771661,-0.30323383,0.019119566,3.2884116,-0.53389114,-0.19237731,0.14832626,3.4843521,50.00655,21.326618,10.930113,41.261997,17.536407,8.9658356,12.264191,16,6,0,3,4.5560002,-6.2655101,21.707123,1,1,40,0,4,20,4,9.9390001,-9.9399996,5.5469351,-5.5469351,0.04674913,0.070504695,290.20374,128.30783,8.458519,8.6190128,61.187927,27.65803,0,91.736626,111.75542,0,0,9.4210396,40.700764,48.989616,0.77273446,0.365888,0.11983894,0.22726557,0.634112,0.10742663,639.08118,302.60345,99.11142,187.95738,524.43506,88.845955,0.42857143,0.75,9.9390001,-9.9399996,0.06630446,0.081488937,0.56657708,0.20682591,0.14947458,0.43342295,0.79317409,0.28394836,468.58105,171.05299,123.62122,358.45746,655.98553,234.83624,12,1,5,0.06630446,0.081488937,0.55932206,4.3354201,137.92603,42.828716,123.81305,73.758316,51.062126,88.129639,0,95.419701,0,290.33859,22.04792,104.58631,160.71513,17.643185,59.590611,25.913427,90.273773,92.450172,352.10355,220.14999,0.22457284,6.9772801,4.0230184,11.536993,827.03851,1097.1825,57.633072,0,0,5.6825762,567.76904,60.028355,131.15025,822.953,13890,115,314,0.052674122,0.91794443,0.7,4,4,1 815,O1c2c3c4c(c(O)c2C)c(O)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@]1(C)C3=O)/C)c(\C=N\N1CCN(CC1)C1CCCC1)c4O,Rifapentine,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,139.41875,0,0,4,6,13,0,10,0,127,6,19,63,42,191.47772,1.5076987,0,0,47,0,0,64,0,4,12,0,0,1.2841268,-2.7796512,-0.51731867,0.55118895,2.7886617,-2.876797,-0.45400146,0.55008316,2.8413699,-2.5531604,-0.35558882,0.71041095,3.0392323,85.123245,5,0.073529415,11,132,7,68,4,6,0.088235296,114,0,46.075893,37.752556,30.817108,32.678551,29.803364,21.915998,15.703248,17.946283,9,0,0.74262714,23,0,-0.85240132,-0.4194141,0.050862476,3.271029,-0.99771678,-0.30363902,0.040534638,3.3187113,-0.53389138,-0.19737215,0.16594547,3.5145118,52.372837,22.615625,11.387755,43.76738,18.84267,9.4679985,13.090385,16,6,0,4,6.0929999,-7.2214298,23.374615,1,1,45,0,5,22,6,9.9390001,-9.9399996,5.7061791,-5.7061791,0.045444489,0.068537109,318.94202,128.30783,8.458519,8.6190128,61.187927,27.65803,0,85.900566,129.15805,0,0,9.4210396,40.700764,48.989616,0.78329533,0.36222106,0.11427011,0.2167047,0.63777894,0.10243458,679.38599,314.17004,99.11142,187.95738,553.17334,88.845955,0.43478259,0.76923078,9.9390001,-9.9399996,0.06630446,0.081488937,0.60988373,0.19721486,0.14252859,0.39011624,0.80278516,0.24758767,528.97864,171.05299,123.62122,338.36475,696.29034,214.74352,13,1,6,0.06630446,0.081488937,0.58730161,5.6482201,137.92603,42.828716,127.79502,73.758316,51.062126,55.232449,0,95.419701,75.473625,290.33859,23.68112,104.58631,160.71513,17.643185,63.572578,25.913427,165.74739,92.450172,319.20633,220.14999,0.21535175,7.0874629,4.1783767,11.712808,867.34338,1181.0032,57.633072,0,0,5.6825762,603.80316,60.028355,131.15025,877.04498,17129,121,338,0.18174657,0.91608745,0.9,4,4,0 816,O1c2c3c4c(c(O)c2C)c(O)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@]1(C)C3=O)/C)cc4O,Rifamycin,0,Zhu LD,1,Fourches,,,,,,,,,,,,0,Ekins,,,,,,,1/3,Zhu Fourches Ekins,Negative,0,107.18327,0,0,4,6,11,0,10,0,97,6,17,50,33,143.35655,1.4779025,0,0,37,0,0,47,0,1,12,0,0,1.6459589,-2.7796512,-0.51577628,0.55219197,2.7886617,-2.834574,-0.45102954,0.5500831,2.7514131,-2.5531604,-0.35408944,0.70326269,3.0112803,62.578728,2,0.03773585,11,100,6,53,4,3,0.056603774,83,0,37.402531,29.67671,24.082903,25.866997,23.353874,16.406868,12.175426,14.371368,9,0,0.75840658,15,0,-0.80941802,-0.45014042,0.050881963,3.1778386,-0.99752825,-0.29778686,0.058587335,3.2223203,-0.53389055,-0.19909437,0.16979364,3.4114048,42.737629,17.639999,8.9494219,35.061989,14.410673,7.289691,10.105337,13,6,0,3,5.0500002,-6.3450298,18.191481,1,1,33,0,3,16,5,8.2889996,-8.29,4.8359385,-4.8359385,0.05362235,0.080870546,190.51518,109.35339,8.458519,8.6190128,61.187927,27.65803,0,80.752838,111.75542,0,0,0,40.700764,48.989616,0.74049598,0.41017798,0.13036568,0.25950399,0.58982199,0.12913831,509.45438,282.19864,89.690376,178.53633,405.79205,88.845955,0.2,0.25,8.2889996,-8.29,0.079502955,0.082026541,0.6274913,0.25274596,0.16599089,0.3725087,0.74725407,0.20651783,431.70816,173.88686,114.20019,256.28253,514.10382,142.08234,12,1,4,0.079502955,0.082026541,0.47999999,4.7541199,137.92603,36.70261,106.59869,0,47.876549,38.569443,0,113.06289,0,290.33859,18.381519,104.58631,137.92603,17.643185,56.405033,25.913427,107.91696,18.691858,301.99197,201.31,0.25318992,6.7279205,3.7636616,11.062716,687.99072,920.05792,48.212032,0,0,5.6825762,466.27155,39.728851,121.72921,697.77795,8863,99,266,0.088747308,0.88209426,1.0,4,4,0 817,O1c2cc(CCC)c(cc2OC1)COCCOCCOCCCC,Piperonyl Butoxide,0,Zhu Calibration,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,57.453789,0,0,3,4,5,0,6,0,54,0,5,24,18,71.236946,1.3192027,0,0,19,0,0,30,0,0,5,0,0,1.5201147,-2.6046917,-0.22678332,0.1803326,2.5565455,-2.6258988,-0.064465381,0.23909813,2.6433578,-2.3630805,0.021466974,0.25485116,2.7919374,42.376209,13,0.51999998,6,55,0,25,13,13,0.51999998,49,0,17.037323,14.974116,12.932875,13.501789,11.846867,8.9936705,6.276021,7.0303698,0,0,0.69658732,16,0,-0.81239653,-0.34000814,-0.090022519,2.5872869,-0.94359767,-0.22138217,-0.012728354,2.6905336,-0.52890694,-0.11696392,-0.0045013884,2.8304877,20.313601,12.368889,7.4243975,18.342997,11.117121,6.6507168,8.4967213,5,0,1,0,3.68748,-4.29002,9.4789772,0,1,10,1,2,13,1,2.9920001,-2.994,2.1533935,-2.1533935,0.074315734,0.17530447,74.666695,143.00264,16.917038,21.201273,0,0,0,46.329514,54.89798,0,0,0,0,12.518781,0.96612281,0.3078101,0.033877216,0.033877216,0.69218987,0,357.01514,113.74628,12.518781,12.518781,255.78764,0,0.5,1,2.9920001,-2.994,0.18716578,0.18704075,0.66599059,0.1121566,0.033877216,0.33400941,0.88784343,0.30013222,246.10611,41.445667,12.518781,123.42781,328.08826,110.90903,8,0,2,0.18716578,0.18704075,1,3.9840701,21.999775,0,32.999664,127.6154,6.37115,18.868406,0,35.286369,56.605217,98.065147,9.2966995,32.999664,21.999775,0,16.858006,0,131.68625,127.6154,66.652031,46.150002,0.42571631,5.643856,3.8282332,8.8107538,369.53394,485.86014,12.518781,0,0,0,307.35284,28.308455,12.518781,338.444,1767,29,110,0.24211569,0.13365743,1.0,0,0,0 818,O1c2cc(ccc2OC1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C,Tadalafil,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,57.897068,0,0,2,2,4,0,15,0,48,1,5,29,19,76.505196,1.5938582,0,0,22,0,0,19,0,3,4,0,0,1.3426623,-2.6847551,-0.57692909,0.59678656,2.7039003,-2.828701,-0.50653273,0.68794739,2.6540279,-2.4114811,-0.40836185,0.75157887,2.969625,31.138933,1,0.029411765,16,53,2,34,2,1,0.029411765,35,0,19.697941,15.844893,12.817472,14.421921,14.114194,9.6676645,6.0467649,8.0075684,2,2,0.77506614,10,0,-0.85416186,-0.41304475,0.050273072,2.9185674,-0.97571611,-0.36974597,0.12921722,2.9640284,-0.50575125,-0.20791446,0.169315,3.1962967,19.66782,7.5488167,3.1111112,14.173982,5.3715525,2.1931095,2.6253891,7,1,1,0,2.3429999,-3.9901299,10.532157,0,1,30,1,6,1,1,5.0419998,-5.0450001,2.5265141,-2.5265141,0.097629279,0.14082336,68.874573,71.788307,20.063,29.820286,25.899061,0,0,41.181789,49.019615,0,0,0,27.133842,5.1444035,0.8283475,0.361377,0.095237166,0.17165251,0.638623,0.076415345,280.74756,122.47965,32.278244,58.177307,216.44522,25.899061,0.5,1,5.0419998,-5.0450001,0.12376041,0.1308226,0.59494507,0.40050724,0.11460034,0.40505493,0.59949279,0.29045457,201.64169,135.74187,38.840904,137.28319,203.18301,98.442284,5,0,6,0.12376041,0.1308226,1,2.3067701,21.999775,16.766195,68.491928,41.423691,9.1278973,51.765594,0,128.21939,3.9819686,10.486856,10.47927,47.724434,28.248404,16.78553,27.578691,4.7171016,142.3707,51.941257,32.897186,74.870003,0.40518862,6.0874629,3.1607025,9.4772758,338.92487,502.42291,32.141354,0,0,5.6825762,231.00778,54.207516,37.823929,389.41098,1914,56,172,0.33990604,0.73373801,0.4,0,0,0 819,O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncccn1,Piribedil,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,46.166275,0,0,1,2,5,0,12,0,40,0,5,22,14,63.818474,1.5954618,0,0,16,0,0,18,0,4,2,0,0,1.2076198,-2.7417209,-0.53631145,0.63793582,2.6553609,-2.8560021,-0.47321972,0.72111589,2.5962684,-2.4539642,-0.41341671,0.76842135,2.9368963,30.109726,3,0.12,12,43,0,25,2,3,0.12,31,0,14.77781,12.312094,9.7067423,10.794683,10.882143,7.5122094,3.7582538,4.8745747,0,0,0.74288571,13,0,-0.84655648,-0.37995851,0.044620015,2.6278698,-0.98699933,-0.39135391,0.14628884,2.6698945,-0.5107913,-0.18513359,0.16798857,2.8905995,15.5232,7.2664361,3.7530863,11.896145,5.4926577,2.8087704,2.9700661,6,0,1,0,0.82999998,-2.5866201,8.2821436,0,1,22,1,4,5,0,4.3559999,-4.3579998,1.7815646,-1.7815646,0.11466221,0.1768398,142.10732,34.123089,16.917038,21.201273,15.681574,0,0,38.973251,12.254904,0,0,11.365152,0,5.0075121,0.8923021,0.22712955,0.055009924,0.10769787,0.77287042,0.052687954,265.57687,67.600822,16.372663,32.054237,230.03029,15.681574,0.46153846,0.85714287,4.3559999,-4.3579998,0.16528925,0.19229004,0.59944665,0.22712955,0.055009924,0.40055335,0.77287042,0.34554341,178.41397,67.600822,16.372663,119.21713,230.03029,102.84447,7,0,4,0.16528925,0.19229004,1,1.7939,25.12409,36.695374,0,96.742424,3.185575,0,0,105.00145,0,30.825527,8.2292004,0,58.695148,3.1243138,13.672431,1.8990928,123.44103,96.742424,0,50.720001,0.47938794,5.643856,3.490237,8.5717096,297.6311,401.60416,16.372663,0,0,0,224.4561,43.990028,16.372663,298.34601,1194,31,118,0.060805779,0.19256915,0.0,0,0,0 820,O1c2cc(ccc2OC1)C[C@@H](N)C,Methylenedioxyamphetamine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,28.972309,1,1,0,0,3,0,6,0,26,1,4,13,9,38.886436,1.4956322,0,0,10,0,0,13,0,1,2,0,0,1.8434124,-2.5771377,-0.52738106,0.56426197,2.5172334,-2.728296,-0.5037185,0.63227069,2.5377233,-2.3099835,-0.38282788,0.75843632,2.7841096,17.383692,2,0.14285715,6,27,0,14,4,2,0.14285715,21,0,9.2591486,7.6174617,6.2236147,6.8449349,6.2540202,4.3961177,3.0771859,3.8601735,1,0,0.72066754,7,0,-0.83899361,-0.36999169,0.015836485,2.3482456,-1.3633738,-0.35706246,0.12271041,2.4506497,-0.51779556,-0.20252198,0.1541916,2.6115689,9.5510206,4.0221605,2.2684309,7.8487563,3.2462909,1.8030137,1.9599497,3,2,1,0,1.4170001,-1.39358,5.0371389,0,1,10,1,2,2,0,2.3080001,-2.3099999,1.1732885,-1.1732885,0.13639516,0.27886897,28.738277,21.326929,34.155064,21.201273,0,0,0,54.167339,12.254904,0,0,0,0,11.658631,0.93646604,0.42550325,0.063533939,0.063533939,0.57449675,0,171.84378,78.080872,11.658631,11.658631,105.42155,0,0.42857143,0.75,2.3080001,-2.3099999,0.24263431,0.42857143,0.70984638,0.27591944,0.063533939,0.29015362,0.72408056,0.22661968,130.25853,50.631882,11.658631,53.243893,132.87053,41.585258,4,0,2,0.24263431,0.42857143,0.07692308,1.30497,54.896965,0,3.9819686,22.984112,3.185575,18.868406,0,52.929554,0,43.81287,4.9918399,0,21.999775,0,17.6544,32.897186,71.797958,22.984112,33.326015,44.48,0.64772749,4.8073549,2.6553218,7.0729938,183.50241,248.68471,5.0075121,0,0,0,118.46756,28.308455,22.750002,179.21899,249,15,66,0.097141266,0.013790398,0.0,0,0,0 821,O1c2cc(ccc2OC1)C[C@H](NC)C,Methylenedioxymethamphetamine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,32.065895,1,1,0,0,3,0,6,0,29,1,4,14,10,42.224342,1.4560118,0,0,11,0,0,15,0,1,2,0,0,1.8057426,-2.6197388,-0.46863919,0.51993376,2.5433571,-2.7357409,-0.46213305,0.57431281,2.549602,-2.3449821,-0.3319782,0.70573789,2.8138909,20.890104,3,0.2,6,30,0,15,5,3,0.2,24,0,9.9662552,8.5401115,7.2236147,7.8449349,6.7920251,4.8514595,3.0771859,3.8601735,1,0,0.70340419,8,0,-0.85207015,-0.35478672,0.0056582978,2.4076376,-1.1529257,-0.34939638,0.11536516,2.4968786,-0.5187133,-0.2008442,0.13835175,2.6681232,10.515555,4.6799998,2.5344,8.7738733,3.8458905,2.0585272,2.4102397,3,1,1,0,1.942,-1.46916,5.5332232,0,1,10,1,2,3,0,2.2179999,-2.22,1.1774306,-1.1774306,0.13591532,0.26854876,41.534435,21.326929,25.536053,21.201273,0,0,0,77.406029,12.254904,0,0,0,0,5.1444035,0.97483218,0.46381345,0.025167817,0.025167817,0.53618658,0,199.25963,94.805336,5.1444035,5.1444035,109.59869,0,0.5,1,2.2179999,-2.22,0.2524797,0.4054054,0.69986236,0.21583554,0.025167817,0.30013764,0.78416443,0.27496982,143.05469,44.117653,5.1444035,61.349339,160.28636,56.204937,4,0,2,0.2524797,0.4054054,0.071428575,1.56567,40.010525,0,3.9819686,22.984112,3.185575,51.765594,0,52.929554,0,43.81287,5.4790702,0,21.999775,18.01075,17.6544,0,71.797958,22.984112,66.223206,30.49,0.61744827,4.9068904,2.8005028,7.2853322,204.40402,274.72964,5.0075121,0,0,0,152.36702,28.308455,10.690088,193.246,314,17,70,0.36148927,0.031821936,0.0,0,0,1 822,O1c2cc(ccc2OC1)\C=C\[C@@H](O)C(C)(C)C,Stiripentol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.048275,1,1,0,0,3,0,6,0,35,1,4,17,13,46.408398,1.3259543,0,0,14,0,0,18,0,0,3,0,0,1.7416553,-2.6903467,-0.48638958,0.55594605,2.6552408,-2.6495955,-0.46080524,0.52557629,2.7218828,-2.4458728,-0.34294143,0.72864991,2.9001834,23.509726,2,0.11111111,6,36,1,18,5,3,0.16666667,29,0,12.466255,10.434918,9.1712084,10.052042,7.9653449,5.7258482,4.4820509,5.5714984,1,0,0.70074648,9,0,-0.79532784,-0.36040637,0.0058404105,2.501622,-0.94356966,-0.29109591,0.046749491,2.6134479,-0.53125077,-0.18898706,0.15396021,2.7562423,13.432098,5.3254437,3.4844444,11.024301,4.3127642,2.7918952,2.7967772,3,1,1,0,3.566,-2.54934,6.6284895,0,1,11,1,2,3,0,2.3199999,-2.322,1.4335669,-1.4335669,0.1466483,0.27012059,38.388474,39.028015,16.917038,21.201273,10.324173,0,0,26.718348,93.007744,0,0,0,0,12.775052,0.91059291,0.51285446,0.049446691,0.089407086,0.48714551,0.039960396,235.26089,132.50114,12.775052,23.099226,125.85898,10.324173,0.44444445,0.80000001,2.3199999,-2.322,0.24137931,0.292851,0.76211369,0.28661379,0.096880108,0.23788629,0.71338624,0.14100619,196.8998,74.049576,25.029957,61.460331,184.31055,36.430374,5,0,2,0.24137931,0.292851,0.05882353,2.8355,47.385002,0,6.4686494,22.984112,3.185575,0,0,70.572739,17.643185,110.4649,6.70608,0,47.385002,0,20.141081,0,70.572739,40.627296,99.978043,38.689999,0.54234898,5.1699252,3.0643876,7.8427401,258.36011,334.35059,5.0075121,0,0,0,194.85191,28.308455,18.574432,234.295,563,22,88,0.35393295,0.039874721,0.0,0,0,0 823,O=C(C(C)(C)c1cccnc1)c1cccnc1,Metyrapone,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,1/3,Fourches LiuZ_SIDER Chen,Negative,0,36.9771,1,1,0,0,3,0,12,0,31,0,3,17,13,44.974148,1.450779,0,0,14,0,0,14,0,2,1,0,0,1.9770323,-2.5418413,-0.57702804,0.65041661,2.5737088,-2.5342443,-0.48784727,0.73728275,2.5988207,-2.2944562,-0.44697872,0.78719544,2.8306768,18.902899,3,0.16666667,12,32,1,18,4,3,0.16666667,19,0,12.303119,9.9214773,8.6188021,9.8889055,8.121027,5.4749537,4.2380338,5.5436769,0,0,0.69712633,9,0,-0.75372511,-0.35303211,0.077906989,2.4768925,-0.832932,-0.25556299,0.15097827,2.5406313,-0.50929075,-0.19994108,0.17608427,2.744642,13.432098,5.7600002,3.0625,9.1886263,3.8369987,1.9970088,2.0739264,3,0,1,0,2.4189999,-1.40642,6.8547029,0,1,12,1,2,3,0,2.553,-2.5539999,1.1193824,-1.1193824,0.15588656,0.26003531,94.784515,34.123089,0,8.458519,0,0,0,76.468605,12.254904,0,0,0,24.932074,0,0.90067762,0.45277193,0.099322379,0.099322379,0.5472281,0,226.08963,113.65559,24.932074,24.932074,137.36612,0,0.44444445,0.80000001,2.553,-2.5539999,0.16568743,0.24275646,0.86698127,0.30340096,0.099322379,0.13301875,0.69659901,0.033696365,217.63112,76.160225,24.932074,33.390591,174.86148,8.458519,5,1,2,0.16568743,0.24275646,1,2.6371,0,39.258671,0,0,30.233366,0,0,139.43016,0,66.652031,6.5830498,23.862217,33.57106,0,6.37115,0,139.43016,5.6876111,66.652031,42.849998,0.54234898,5.1699252,2.8794458,7.8868465,251.02171,324.58823,24.932074,0,0,0,207.66599,8.458519,24.932074,226.27899,504,26,86,0.2476127,0.020342439,0.0,0,0,0 824,O=C(C(C)C)c1c2n(nc1C(C)C)C=CC=C2,Ibudilast,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,39.644276,0,0,1,1,2,0,5,0,35,0,2,17,13,49.163288,1.4046654,0,0,14,0,0,18,0,2,1,0,0,2.1830986,-2.5271654,-0.49433148,0.45792794,2.5526738,-2.4706709,-0.38170403,0.49548787,2.6414711,-2.2887151,-0.33374634,0.62461919,2.8085568,22.615726,3,0.16666667,5,36,3,18,4,3,0.16666667,28,0,12.576985,10.766777,9.4641018,10.292529,8.0197449,6.0349631,4.9254265,5.884316,0,0,0.68113381,7,0,-0.82529879,-0.3739717,-0.0095331268,2.5608077,-0.89648294,-0.24276571,0.063521989,2.6362982,-0.52296156,-0.1820741,0.14607705,2.8312342,13.432098,5.3254437,2.5599999,9.9567862,3.8669248,1.8283968,2.2648318,3,0,1,0,2.3299999,-2.20138,6.8819389,0,1,10,1,2,3,0,2.1459999,-2.1459999,1.0655861,-1.0655861,0.15907635,0.2736991,76.461319,32.669186,0,8.458519,0,0,0,24.509808,87.245613,0,9.4210396,0,13.566921,0,0.94623393,0.53399158,0.053766064,0.053766064,0.46600842,0,238.76549,134.74338,13.566921,13.566921,117.58903,0,0.42857143,0.75,2.1459999,-2.1459999,0.28005591,0.32945013,0.87537676,0.33846894,0.091101892,0.12462323,0.66153109,0.033521336,220.88593,85.406677,22.987961,31.44648,166.92574,8.458519,4,1,2,0.28005591,0.32945013,0.29411766,3.3427,0,24.12719,0,0,36.972084,0,4.4107962,35.286369,34.85754,133.30406,6.9848499,23.862217,18.439579,4.4107962,13.109866,0,35.286369,40.545151,133.30406,34.889999,0.54234898,5.1699252,2.6226954,7.9219813,252.33241,338.12888,22.987961,0,0,0,205.38351,8.458519,22.987961,230.31099,468,27,88,0.037192963,0.10524371,0.0,0,0,1 825,O=C(C(N(CC)CC)C)c1ccccc1,Diethylpropion,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,37.451069,1,0,0,1,2,0,6,0,34,0,2,15,12,44.157398,1.2987469,0,0,13,0,0,19,0,1,1,0,0,2.468442,-2.6718276,-0.50714916,0.54082721,2.5985966,-2.7476552,-0.40188977,0.60718644,2.5518608,-2.3964999,-0.36549622,0.67933613,2.8678896,23.708933,5,0.33333334,6,34,1,15,6,5,0.33333334,27,0,11.259149,9.733777,8.878315,9.681798,7.2019072,5.5357013,4.4409227,5.4747272,1,1,0.64366573,8,0,-0.84762591,-0.34541202,0.054186165,2.5004497,-0.96043062,-0.25445762,0.13264781,2.52161,-0.52106172,-0.18054181,0.15555345,2.7536407,13.066667,6.5540166,3.5,10.32718,5.0851974,2.674763,3.50105,2,0,1,0,2.654,-2.5693099,6.4022565,0,1,6,1,1,5,0,2.1300001,-2.1300001,1.0235018,-1.0235018,0.17572856,0.28656325,57.658558,28.738277,0,8.458519,0,0,0,45.132328,98.769875,0,0,0,13.566921,0,0.94623226,0.62407392,0.053767756,0.053767756,0.37592608,0,238.75755,157.46912,13.566921,13.566921,94.855354,0,0.5,1,2.1300001,-2.1300001,0.19859155,0.38028169,0.79567558,0.29660794,0.053767756,0.20432441,0.70339209,0.15055665,200.76843,74.841438,13.566921,51.556049,177.48303,37.989128,4,1,1,0.19859155,0.38028169,1,2.5996001,0,8.8119249,3.9819686,36.879158,27.047791,0,0,88.215919,0,99.978043,6.3155499,23.862217,3.1243138,0,7.1675434,0,88.215919,42.566769,99.978043,20.309999,0.56650949,4.9068904,2.8033566,7.5189657,252.32448,318.9559,13.566921,0,0,0,216.77492,8.458519,13.566921,205.30099,376,21,68,0.092549592,0.025984643,0.0,0,0,0 826,O=C(C)C,Acetone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,10.082758,1,1,0,0,1,0,0,0,10,0,1,4,2,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.5914834,-2.2570817,0.030568358,0.030568358,2.3120255,-2.2605827,0.123,0.123,2.3321912,-2.0299506,0.1057,0.1057,2.5532186,7.517242,0,0,0,9,1,3,4,0,0,8,0,3.5773504,2.9082482,2.5,2.5773504,1.7320508,1.2041241,1,1.1547005,0,0,0.65729284,2,0,-0.70667583,-0.12943164,-0.12943164,1.6632545,-0.81065768,-0.037,-0.037,1.6918643,-0.46890619,-0.054299999,-0.054299999,1.885358,4,1.3333334,0,2.997,0.86699998,0,0.64959973,1,0,1,0,0.097000003,0.063390002,1.7231903,0,1,0,1,0,0,0,0.56999999,-0.56999999,0.31068212,-0.31068212,0.40965334,0.95916814,25.592316,0,8.458519,0,0,0,0,37.495354,0,0,0,0,13.566921,0,0.84060127,0.59993434,0.15939872,0.15939872,0.40006569,0,71.546188,51.062275,13.566921,13.566921,34.050835,0,0.5,1,0.56999999,-0.56999999,0.78596491,1,0.74122155,0.15939872,0.15939872,0.25877845,0.84060127,0.099379748,63.087669,13.566921,13.566921,22.02544,71.546188,8.458519,1,1,0,0.78596491,1,1,0.59530002,0,5.6876111,23.862217,0,0,0,0,0,0,66.652031,1.6355,23.862217,0,0,0,0,0,5.6876111,66.652031,17.07,0.95443398,2.5849626,1,3.5032582,85.113113,88.362434,13.566921,0,0,0,58.816898,8.458519,13.566921,58.079998,9,0,12,0.3559311,0.00046345548,0.0,0,0,0 827,O=C(CC\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\C)/C)/C)/C)/C)C,Teprenone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,66.620132,0,0,2,3,1,0,0,0,62,0,1,24,22,65.696999,1.0596291,0,0,23,0,0,38,0,0,1,0,0,3.5052128,-2.5762126,-0.0098597519,0.031285301,2.5180099,-2.4153087,0.123,0.13675787,2.6860955,-2.2980244,0.1057,0.21125045,2.7985361,42.499866,12,0.52173913,0,61,5,23,6,12,0.52173913,56,0,18.372032,16.874504,16.466255,17.372032,11.307438,9.4060316,9.2019072,10.730088,0,0,0.59738404,18,0,-0.79019743,-0.22867677,-0.1287147,2.6497355,-0.81077075,-0.087527528,-0.037,2.8045697,-0.51295501,-0.054299999,-0.012150418,2.902102,24,15.270233,17.645834,20.096533,12.682111,14.568729,10.619436,1,0,1,1,3.553,-7.0386,10.73162,0,1,4,0,0,12,2,2.826,-2.826,1.3765889,-1.3765889,0.094880827,0.21625437,153.72444,17.061544,8.458519,0,0,0,0,173.39526,57.853775,0,0,0,13.566921,0,0.96800709,0.57731378,0.031992894,0.031992894,0.42268619,0,410.49353,244.81595,13.566921,13.566921,179.24451,0,0.5,1,2.826,-2.826,0.15852796,0.20169851,0.81163245,0.16842102,0.16842102,0.18836752,0.83157897,0.019946495,344.18124,71.420692,71.420692,79.879211,352.63977,8.458519,9,1,0,0.15852796,0.20169851,0,7.5012999,0,5.6876111,23.862217,0,0,12.7423,0,70.572739,150.94725,199.95609,10.8319,23.862217,0,0,12.7423,0,221.51997,5.6876111,199.95609,17.07,0.40168962,5.523562,3.9788914,8.8106604,424.06046,553.33917,13.566921,0,0,0,374.98679,8.458519,13.566921,330.556,1945,24,100,0.1642517,0.010724848,0.4,1,0,1 828,O=C(N(C)C)Cc1n2C=C(C=Cc2nc1-c1ccc(cc1)C)C,Zolpidem,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,0,Ekins,M ,,Rodgers,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers(NA),Negative,0,51.544655,0,0,2,2,2,0,11,0,44,0,2,23,17,62.510815,1.4207003,0,0,19,0,0,21,0,3,1,0,0,1.734408,-2.4873128,-0.45498842,0.40781757,2.4561598,-2.5999355,-0.37257078,0.46769971,2.4799533,-2.1984074,-0.22845563,0.62403762,2.7385828,29.195347,4,0.16,11,46,3,25,4,4,0.16,32,0,16.560114,13.998447,12.248559,13.698306,10.952397,7.7026172,5.2278328,6.9956017,0,0,0.68709183,10,0,-0.85818273,-0.38758594,-0.050225079,2.6104457,-0.96569717,-0.26291353,0.01818981,2.6969581,-0.49927354,-0.16559111,0.13697365,2.9076788,17.811199,7.4861112,3.9837031,12.4722,5.1495948,2.7034292,2.7924685,4,0,1,0,2.5599999,-3.7563,9.2170382,0,1,16,1,3,3,0,3.4449999,-3.4449999,1.606168,-1.606168,0.14248237,0.21666838,125.14724,51.958118,11.190562,0,12.949531,0,0,51.958797,63.483059,0,0,5.6825762,13.566921,0,0.90415156,0.40094253,0.057300948,0.095848471,0.59905744,0.03854752,303.73776,134.69136,19.249496,32.199028,201.24545,12.949531,0.5,1,3.4449999,-3.4449999,0.16516691,0.19158201,0.71995544,0.35911953,0.077243835,0.28004456,0.64088047,0.20280071,241.85953,120.64146,25.949049,94.077271,215.29533,68.12822,5,0,3,0.16516691,0.19158201,1,3.37679,0,27.06772,23.862217,0,8.2702427,87.848358,0,94.158241,34.85754,66.652031,9.3779001,23.862217,21.808937,0,11.455817,5.9423227,107.08433,40.116325,132.44641,38.130001,0.45137304,5.643856,3.1239862,8.7847452,335.9368,447.38849,19.249496,0,0,0,277.59952,24.140093,19.249496,307.397,1137,36,122,0.10875021,0.17846127,0.3,0,0,0 829,O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC,Fentanyl,,,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,1/3,Fourches LiuZ_SIDER Rodgers,Negative,0,60.392204,0,0,2,3,2,0,12,0,53,0,2,25,21,68.866348,1.2993652,0,0,22,0,0,28,0,2,1,0,0,1.4503106,-2.8012633,-0.59475994,0.62146962,2.731822,-2.8584776,-0.50181544,0.69258493,2.7036598,-2.5262604,-0.43885064,0.76142681,3.0021346,35.527798,7,0.25925925,12,55,1,27,3,7,0.25925925,42,0,17.484917,15.103276,13.8006,15.330216,12.275188,9.4102974,7.5520773,9.473093,0,0,0.65818292,14,0,-0.85793388,-0.37631994,0.072784543,2.8309865,-0.99587053,-0.26822117,0.14158177,2.8669605,-0.52009219,-0.20479204,0.18252505,3.0892041,19.753086,10.364081,5.7362962,15.208752,7.8866186,4.3267436,4.7978249,3,0,1,0,4.2750001,-3.9697499,10.410104,0,1,18,1,3,8,0,3.5009999,-3.5009999,1.5988966,-1.5988966,0.14246379,0.19328324,130.63536,46.919247,0,0,12.949531,0,0,52.822289,116.78691,0,0,0,13.566921,0,0.92903972,0.4901948,0.036306228,0.070960268,0.5098052,0.03465404,347.16382,183.17612,13.566921,26.516451,190.50414,12.949531,0.5,1,3.5009999,-3.5009999,0.162525,0.23136246,0.81470954,0.37016806,0.036306228,0.18529046,0.62983191,0.14898424,304.44086,138.32449,13.566921,69.239388,235.35576,55.672466,7,0,3,0.162525,0.23136246,1,4.1366701,3.1243138,8.3830976,27.844185,55.318733,3.185575,18.868406,0,176.43184,56.605217,36.082764,10.3827,23.862217,3.1243138,3.1243138,7.1675434,2.7567475,251.90547,60.577518,33.326015,23.549999,0.42433795,5.7548876,3.5759881,8.9668493,373.68027,511.22412,13.566921,0,0,0,327.23352,12.949531,13.566921,336.479,1680,36,124,0.28361756,0.83968598,0.3,1,0,0 830,O=C(N(CC)CC)N1CCN(CC1)C,Diethylcarbamazine,0,Zhu LD,,,,,,,,,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,3/4,Zhu LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,35.704655,1,0,0,1,2,0,0,0,35,0,2,14,9,49.312073,1.4089164,0,0,10,0,0,21,0,3,1,0,0,2.4005878,-2.7528629,-0.12505665,0.049650561,2.6612298,-2.8847406,-0.0029291487,0.123,2.5375409,-2.4682844,0.1057,0.12806296,2.9355133,29.855347,4,0.2857143,0,35,1,14,6,4,0.2857143,34,0,10.552042,9.4925299,7.7426405,7.8199911,6.6850705,5.4101315,2.4142137,2.4142137,0,0,0.66614908,8,0,-0.85550076,-0.33689174,-0.11034944,2.5627043,-0.98201245,-0.24277559,-0.037,2.5008607,-0.52179468,-0.093157388,-0.054299999,2.7994158,12.071428,5.7777777,3.2727273,10.413275,4.9230032,2.7623014,3.661756,4,0,1,0,-0.212,-0.093500003,5.682539,0,1,6,1,1,4,0,2.7,-2.7,1.3032463,-1.3032463,0.24660857,0.24931808,151.66551,17.061544,0,0,0,0,17.440542,60.734043,0,0,0,13.566921,0,0,0.88095504,0.28525886,0.052086595,0.11904494,0.71474117,0.066958338,229.46111,74.300964,13.566921,31.007463,186.1676,17.440542,0.5,1,2.7,-2.7,0.25555557,0.30000001,0.48784566,0.052086595,0.052086595,0.51215434,0.94791341,0.46006772,127.06846,13.566921,13.566921,133.4001,246.90164,119.83318,4,0,1,0.25555557,0.30000001,1,0.69559997,0,14.202898,0,110.63747,0,32.897186,0,0,0,90.514244,5.7386999,23.862217,9.372942,0,0,0,0,115.46742,99.549217,26.790001,0.59167278,4.8073549,2.7745051,7.3050251,260.46857,299.17929,13.566921,0,0,0,214.5134,17.440542,13.566921,199.29799,314,19,64,0.19403498,0.012511625,0.0,0,0,1 831,O=C(N(CC)CC)[C@@H]1C=C2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1,Lysergide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,55.971825,0,0,1,1,2,0,9,0,49,1,3,24,19,67.830925,1.3843046,0,0,20,0,0,25,0,3,1,0,0,1.5396287,-2.7222888,-0.49556884,0.51613313,2.6776359,-2.7971985,-0.4186039,0.5322963,2.6541195,-2.4366319,-0.35613054,0.66029203,2.9620359,32.908176,4,0.14814815,10,52,2,27,6,4,0.14814815,40,0,16.84457,14.672554,12.869879,13.982763,11.634561,8.9368162,6.3163142,7.6802001,2,0,0.68720734,10,0,-0.8629269,-0.36370566,0.036760397,2.8888645,-0.96639132,-0.30514514,0.052411016,2.9355218,-0.52031261,-0.17537403,0.14173388,3.1702662,17.415638,6.9575,2.9198506,13.421304,5.2966375,2.203336,2.9619908,4,1,1,0,2.5090001,-2.87183,9.5948009,0,1,19,1,4,3,0,3.5780001,-3.5799999,1.6575227,-1.6575227,0.13971235,0.21740368,145.15388,25.592316,0,8.6190128,12.949531,0,0,88.31588,36.764713,0,0,0,13.566921,0.13689101,0.91950041,0.41916266,0.041388847,0.080499582,0.58083731,0.039110735,304.4458,138.78441,13.703812,26.653343,192.31474,12.949531,0.5,1,3.5780001,-3.5799999,0.15902738,0.22625698,0.60707265,0.27317825,0.12856494,0.39292735,0.72682178,0.26436239,201.00125,90.449081,42.567741,130.09792,240.65007,87.530167,5,0,4,0.15902738,0.22625698,1,2.9059701,0,11.507411,44.629715,55.318733,10.781946,51.765594,0,95.689774,0,66.652031,9.7815704,23.862217,6.2486277,21.196325,10.353119,7.9026761,106.6555,60.577518,99.549217,39.34,0.44886449,5.7548876,3.1579633,8.8973227,331.09915,470.65851,13.566921,0,0,5.6825762,277.39865,12.949531,19.249496,323.44,1227,45,134,0.60491711,0.36435699,0.3,0,0,0 832,O=C(N(CC)CC)[C@]1(C[C@H]1CN)c1ccccc1,Milnacipran,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,44.071445,1,0,0,1,2,0,6,0,40,1,3,18,14,54.166267,1.3541567,0,0,15,0,0,22,0,2,1,0,0,2.1198804,-2.6024861,-0.53223938,0.59595078,2.8734064,-2.6936946,-0.43197998,0.6892736,2.849673,-2.3217452,-0.39951012,0.73991936,3.1166761,26.328554,6,0.31578946,6,41,1,19,6,6,0.31578946,34,0,13.173362,11.225341,9.7925291,10.596012,8.7010727,6.7520571,5.2836223,6.2667856,2,0,0.66836947,8,0,-0.85492682,-0.36423221,0.059626993,2.6872292,-1.3633806,-0.26760536,0.13863122,2.6967456,-0.51776147,-0.18544085,0.16176489,2.9388108,14.409972,5.9698215,2.2843544,11.509825,4.7004242,1.7795862,3.0056145,3,2,1,0,1.983,-2.0083301,7.4015307,0,1,9,1,2,5,0,3.3970001,-3.3970001,1.4115292,-1.4115292,0.16600345,0.24230538,90.36544,21.326929,17.238026,0,12.949531,0,0,61.597534,61.274521,0,0,0,13.566921,6.6511192,0.88361031,0.5021233,0.070947953,0.11638968,0.49787667,0.045441732,251.80244,143.09009,20.21804,33.167572,141.87993,12.949531,0.5,1,3.3970001,-3.3970001,0.18545775,0.29143363,0.68423843,0.32425311,0.070947953,0.31576154,0.67574692,0.24481358,194.98744,92.402412,20.21804,89.982574,192.56761,69.764534,4,0,2,0.18545775,0.29143363,0.6111111,1.7714,32.897186,8.3830976,23.862217,55.318733,7.5963712,0,0,88.215919,18.868406,66.652031,7.32094,23.862217,3.1243138,4.4107962,3.185575,32.897186,107.08433,60.577518,66.652031,46.330002,0.52150291,5.2479277,2.7975857,8.08179,284.97003,368.58954,13.566921,0,0,0,218.98346,12.949531,31.30941,246.35399,572,29,92,0.037091821,0.025348362,0.0,0,0,1 833,O=C(N(CC)c1cc(ccc1)C=1n2ncc(c2N=CC=1)C#N)C,Zaleplon,0,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,46.223896,0,0,2,3,4,0,11,0,38,0,4,23,13,59.721378,1.5716152,0,0,17,0,0,15,0,5,1,0,0,1.6678697,-2.5061281,-0.54917341,0.61207408,2.4455645,-2.5667355,-0.45646524,0.68400329,2.4631376,-2.2083223,-0.39557028,0.77079934,2.7480202,23.296104,4,0.16,11,40,3,25,3,5,0.2,25,1,16.396976,12.892875,10.248559,11.828063,11.151397,7.2675481,4.6891575,6.3088617,0,0,0.73740929,11,0,-0.83064938,-0.41249105,0.049241465,2.5086913,-0.99264514,-0.34885946,0.11268876,2.5954492,-0.50751477,-0.18753131,0.1842992,2.8103144,17.811199,7.9200001,3.6651394,11.516165,5.0088668,2.2791841,2.5079539,6,0,1,0,1.852,-3.45274,8.733839,0,1,16,1,3,4,0,3.7079999,-3.7079999,1.6385357,-1.6385357,0.13713229,0.19079705,91.717094,53.303169,22.508045,11.190562,12.949531,0,0,55.51239,24.509808,0,27.163528,5.6825762,13.566921,0,0.8987782,0.39746553,0.060513288,0.10122182,0.60253447,0.040708531,285.9046,126.43523,19.249496,32.199028,191.66841,12.949531,0.45454547,0.83333331,3.7079999,-3.7079999,0.16208199,0.19066882,0.65545726,0.39476967,0.14590536,0.34454277,0.60523033,0.1986374,208.50333,125.57766,46.413025,109.6003,192.52597,63.187279,6,0,3,0.16208199,0.19066882,1,2.549974,3.1243138,23.698362,41.076572,68.85743,6.37115,16.78553,0,105.43027,0,71.736694,8.7550001,23.862217,66.284462,5.8810616,22.972897,5.0846677,105.43027,23.698362,83.866386,74.279999,0.45137304,5.643856,3.2379389,8.7635994,318.10364,414.07263,46.413025,0,0,0,196.27457,64.739105,46.413025,305.341,1169,38,120,0.21650878,0.42292628,0.1,0,0,0 834,O=C(N(CC)c1ccccc1C)\C=C\C,Crotamiton,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,36.117481,1,1,0,0,1,0,6,0,32,0,1,15,12,42.407413,1.3252317,0,0,13,0,0,17,0,1,1,0,0,2.5663211,-2.5020611,-0.50837231,0.53774881,2.4348965,-2.5532346,-0.41332141,0.6088438,2.4809005,-2.2007573,-0.3523612,0.68749076,2.7447662,21.522518,4,0.26666668,6,32,2,15,3,4,0.26666668,24,0,11.259149,9.5266705,8.6712084,9.681798,7.2019072,5.2013812,4.2338157,5.5496421,0,0,0.64936036,8,0,-0.82676142,-0.35954532,0.034581136,2.387471,-0.99270976,-0.24260658,0.10223323,2.486232,-0.50759137,-0.18070158,0.15480357,2.6814167,13.066667,6.5540166,3.5,9.3530731,4.5676761,2.3861127,2.8481205,2,0,1,0,2.675,-2.79529,6.366457,0,1,7,1,1,3,0,2.2149999,-2.2149999,1.0334711,-1.0334711,0.24326052,0.2987006,66.811119,25.592316,0,0,0,12.949531,0,82.96138,49.019615,0,0,0,13.566921,0,0.894315,0.58010125,0.054072831,0.10568497,0.41989875,0.051612139,224.38443,145.54791,13.566921,26.516451,105.35297,12.949531,0.5,1,2.2149999,-2.2149999,0.27810383,0.25733635,0.79289162,0.35593691,0.10291643,0.20710839,0.64406312,0.10419197,198.93721,89.304886,25.821825,51.96368,161.59601,26.141855,4,0,1,0.27810383,0.25733635,1,2.9240201,3.1243138,5.2587838,23.862217,18.439579,3.185575,0,0,105.85911,0,102.73479,6.402,23.862217,0,3.1243138,3.185575,2.7567475,105.85911,23.698362,99.978043,20.309999,0.56650949,4.9068904,2.7283356,7.5326376,250.90088,313.0542,13.566921,0,0,0,212.28392,12.949531,13.566921,203.28499,366,21,68,0.05104861,0.030016642,0.0,0,0,0 835,O=C(N(CCCN(C)C)C(=O)NCC)C1CC2C(N(C1)CC=C)Cc1c3c2cccc3[nH]c1,Cabergoline ,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,77.535339,0,0,3,4,4,0,9,0,70,2,6,33,24,100.47897,1.4354137,0,0,26,0,0,37,0,5,2,0,0,1.5136874,-2.8207159,-0.51292455,0.59567249,2.7913764,-2.872154,-0.43296793,0.67596328,2.7919197,-2.5558691,-0.35218793,0.74489588,3.0528615,49.62466,10,0.27777779,10,73,3,36,6,11,0.30555555,60,0,23.534805,20.1409,16.982763,18.38854,15.939091,12.118753,7.7035255,9.1801996,3,3,0.69202161,13,0,-0.86381596,-0.39285654,0.044986673,3.1018293,-1.1619991,-0.30974212,0.12785242,3.1269822,-0.52376986,-0.21344951,0.16523002,3.3592956,26.074074,11.823145,5.7131519,20.66638,9.2989292,4.4681902,5.8234906,7,2,1,0,2.595,-2.99143,13.089803,0,1,20,1,4,8,1,5.7259998,-5.7270002,2.6091568,-2.6091568,0.12463463,0.13811341,201.00008,29.857702,0,17.238026,12.949531,0,17.440542,121.19331,36.764713,22.301268,0,13.566921,13.566921,0.27378201,0.8811121,0.42716387,0.056376565,0.11888793,0.5728361,0.062511362,428.35507,207.6669,27.407623,57.797699,278.48587,30.390074,0.46153846,0.85714287,5.7259998,-5.7270002,0.12050297,0.14143531,0.50265455,0.26011199,0.16162166,0.49734548,0.73988801,0.33572382,244.3669,126.45416,78.572823,241.78589,359.69861,163.21306,7,0,4,0.12050297,0.14143531,0.39393941,3.1938701,18.01075,19.461681,44.629715,92.197891,10.781946,84.662781,4.4107962,92.504196,37.736813,89.289024,13.23654,47.724434,9.372942,39.207077,14.763915,4.7171016,144.3923,102.28663,131.22118,71.68,0.3512581,6.1699252,3.5446858,9.8320398,486.15277,652.60242,27.133842,0,0,11.365152,383.51413,30.390074,38.498993,451.61499,3064,57,174,0.19096352,0.74214995,0.3,1,3,0 836,O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN)CCC(=O)NCCCCCN(O)C(=O)C,Deferoxamine,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,-1,0,Chen,4/6,Zhu Fourches LiuZ_SIDER LiuZ_OBrien Ekins Chen,Positive,1,89.022064,0,0,3,5,9,0,0,0,87,6,15,39,20,136.8517,1.5730081,0,0,25,0,0,48,0,6,8,0,0,3.7152464,-2.6618495,-0.56761587,0.50657672,2.6269352,-2.7062144,-0.54584169,0.44880548,2.6792212,-2.4117656,-0.37186775,0.64418513,2.8737357,59.903934,26,0.68421054,0,86,5,38,9,28,0.7368421,81,0,29.468044,23.236902,16.935028,17.321779,18.577494,13.769693,8.9142132,9.2103434,0,0,0.7439698,30,0,-0.84355325,-0.42233643,0.085089214,2.7099051,-1.3632697,-0.32795483,0.064856797,2.7058098,-0.52913761,-0.24014319,0.18733971,2.9277604,39,25.689877,23.274101,32.257141,21.136885,19.077173,17.482447,14,7,0,3,-0.847,-0.90588999,14.65487,1,1,0,0,0,23,4,7.5799999,-7.5830002,4.291564,-4.291564,0.057554819,0.082938388,268.80307,25.592316,17.238026,17.238026,95.720169,0,0,82.802834,8.701313,0,0,0,101.33304,6.9249015,0.67329717,0.31995019,0.173392,0.32670283,0.68004984,0.15331082,420.37558,199.76208,108.25793,203.9781,424.59161,95.720169,0.5,1,7.5799999,-7.5830002,0.075065963,0.13055518,0.49130097,0.173392,0.173392,0.508699,0.826608,0.33530703,306.74557,108.25793,108.25793,317.60812,516.09576,209.35017,15,0,0,0.075065963,0.13055518,0.38461539,0.92210001,68.918686,43.509857,196.12338,110.63747,0,0,0,0,245.28928,33.326015,14.37942,119.31108,17.215939,112.83381,0,32.897186,245.28928,136.93138,33.326015,205.84,0.2862573,6.2479277,4.6656289,10.209702,624.3537,753.65021,67.834602,0,0,11.365152,356.71591,64.747658,147.83882,560.69299,8068,46,166,0.14237224,0.063637942,0.3,0,0,1 837,O=C(N)C(CCC)CCC,Valpromide,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,27.31748,1,0,0,1,1,0,0,0,27,1,2,10,7,34.895096,1.2924109,0,0,8,0,0,17,0,1,1,0,0,3.5176966,-2.677326,-0.1461719,0.23443963,2.6583488,-2.6591685,-0.058537379,0.26143262,2.7589216,-2.4367111,-0.034354825,0.24987817,2.9002483,18.882519,5,0.55555558,0,26,1,9,8,5,0.55555558,25,0,7.9831276,6.891376,5.9057775,5.9831276,4.7187438,4.0121846,3.5193853,3.5640435,0,0,0.63606983,6,0,-0.82322288,-0.21724088,0.0036830585,2.4068732,-1.3705626,-0.11886896,0.020558536,2.4839442,-0.52890497,-0.11304525,0.0084795989,2.6225166,10,5.7600002,4.48,8.5606346,4.836587,3.7025688,4.1404252,2,2,1,0,1.8,-2.3408799,4.3420305,0,1,0,1,0,5,0,1.37,-1.37,0.96767843,-0.96767843,0.22891016,0.38195148,63.980789,0,0,17.238026,12.949531,0,0,17.402626,54.89798,0,0,0,13.566921,6.6511192,0.82233596,0.49558166,0.10829914,0.17766407,0.50441837,0.069364935,153.51942,92.518646,20.21804,33.167572,94.16835,12.949531,0.5,1,1.37,-1.37,0.41532847,0.58394158,0.72999942,0.10829914,0.10829914,0.27000058,0.89170086,0.16170144,136.2814,20.21804,20.21804,50.405598,166.46895,30.187557,3,0,0,0.41532847,0.58394158,1,1.6881,32.897186,5.2587838,23.862217,0,4.4107962,0,0,0,75.473625,66.652031,4.2500401,23.862217,0,4.4107962,0,32.897186,75.473625,5.2587838,66.652031,43.09,0.68007702,4.1699252,2.4028089,6.3180299,186.687,225.17967,13.566921,0,0,17.742489,124.25941,12.949531,31.30941,143.23,131,10,38,0.14602904,0.001738556,0.0,0,0,1 838,O=C(N)C(CCN(C(C)C)C(C)C)(c1ccccc1)c1ncccc1,Disopyramide,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA),Positive,1,60.398998,0,0,2,3,3,0,12,0,54,1,4,25,20,72.888924,1.3497949,0,0,21,0,0,29,0,3,1,0,0,2.2512052,-2.758599,-0.53910816,0.59138948,2.6853554,-2.8015347,-0.45699534,0.67733204,2.6693158,-2.4827724,-0.39909521,0.72936165,2.9491789,35.301003,8,0.30769232,12,55,1,26,7,8,0.30769232,42,0,18.449383,15.645092,13.765066,15.164926,11.891588,8.9195433,7.1123133,8.7537251,1,1,0.66200143,9,0,-0.85769999,-0.36223903,0.061872017,2.8877771,-1.3706976,-0.25720671,0.13706793,2.9173539,-0.52523828,-0.1944183,0.16307327,3.1389434,21.301775,9.7962961,5.0416665,16.31303,7.4126258,3.7806873,4.8368955,4,2,1,0,3.7290001,-3.51877,10.353694,0,1,12,1,2,8,0,4.1430001,-4.1440001,1.8787599,-1.8787599,0.12501636,0.19629297,113.00711,45.088024,0,17.238026,12.949531,0,0,110.41037,73.529427,0,0,0,19.249496,6.6511192,0.90241677,0.52707416,0.065056801,0.097583249,0.47292581,0.032526448,359.27295,209.84041,25.900616,38.850147,188.28268,12.949531,0.44444445,0.80000001,4.1430001,-4.1440001,0.1373401,0.19546331,0.81017828,0.31685776,0.065056801,0.18982174,0.68314224,0.12476493,322.55069,126.14838,25.900616,75.572418,271.9747,49.671803,5,0,2,0.1373401,0.19546331,1,3.3619001,32.897186,25.168627,31.826153,18.439579,5.9423227,0,0,158.35983,18.868406,133.30406,10.22484,23.862217,19.909843,0,13.90626,32.897186,177.22824,23.698362,133.30406,59.220001,0.41335541,5.7004399,3.0603054,9.0534706,398.12311,512.81311,19.249496,0,0,17.742489,322.81647,12.949531,36.991985,339.483,1372,42,124,0.086559989,0.063705139,0.1,0,0,1 839,O=C(N)N1c2c(C=Cc3c1cccc3)cccc2,Carbamazepine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,1,1,Chen,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Positive,1,37.403515,0,0,1,1,1,0,12,0,30,1,2,18,14,43.583809,1.4527936,0,0,15,0,0,12,0,2,1,0,0,1.8639469,-2.3351021,-0.62030143,0.66835022,2.3282804,-2.5334697,-0.49475202,0.7985543,2.4928625,-1.9638009,-0.45955586,0.82997555,2.6986876,15.396484,1,0.050000001,12,32,2,20,2,1,0.050000001,18,0,12.53517,9.706315,8.2735023,9.957819,8.7708569,5.7290039,4.5653839,6.6161566,0,0,0.71363193,7,0,-0.80043483,-0.44129482,0.079760909,2.4710379,-1.3705581,-0.30042276,0.18579361,2.6344945,-0.42910278,-0.20166165,0.21277213,2.8066838,13.005,5.5510206,2.5246549,8.2133408,3.4000528,1.5114913,1.551433,3,2,1,0,2.9679999,-3.8538301,7.0657024,0,1,17,1,3,0,0,3.22,-3.22,1.3874395,-1.3874395,0.23431435,0.25320071,0,56.052963,0,17.238026,0,0,17.440542,28.926888,98.03923,0,0,13.566921,0,6.6511192,0.84171456,0.61864001,0.084979855,0.15828541,0.38136002,0.073305562,200.25711,147.18416,20.21804,37.658585,90.731529,17.440542,0.42857143,0.75,3.22,-3.22,0.21428572,0.24844721,0.76926023,0.60007423,0.084979855,0.23073976,0.39992574,0.14575991,183.01907,142.76707,20.21804,54.89661,95.148613,34.67857,4,0,3,0.21428572,0.24844721,1,3.3872001,36.0215,4.8299561,0,0,6.37115,0,0,141.14548,35.286369,29.375711,7.3534398,23.862217,0,3.1243138,6.37115,38.410683,141.14548,40.116325,0,46.330002,0.53921634,5.321928,2.6019619,8.0982037,237.9157,331.08664,13.566921,0,0,17.742489,175.90112,17.440542,31.30941,236.274,521,33,96,0.02201071,0.021087188,0.0,0,0,1 840,O=C(N)c1nc[nH]c1N=NN(C)C,Dacarbazine,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,24.62993,0,0,1,2,5,0,5,0,23,3,8,13,3,39.803093,1.7305694,0,0,6,0,0,10,0,6,1,0,0,2.3348494,-2.4118016,-0.46205315,0.40131912,2.3078988,-2.4889202,-0.35974741,0.48482889,2.2626612,-2.1408811,-0.23415637,0.61309439,2.5668597,15.19007,3,0.23076923,5,23,2,13,4,3,0.23076923,16,0,9.8449354,7.3518033,4.0773501,4.4391575,6.1090608,3.5313141,0.5,0.66666669,0,0,0.81571329,7,0,-0.84090346,-0.38724792,0.013126122,2.061538,-1.3702954,-0.27563927,0.11520217,2.0833733,-0.50659627,-0.17205523,0.15417926,2.3221936,11.076923,5.0242214,3.3240998,7.0735593,3.0729039,1.9589224,1.6720282,7,3,1,0,-2.8900001,-0.54720998,4.5286717,1,1,6,1,1,3,0,2.687,-2.687,1.6504252,-1.6504252,0.16453621,0.22085348,72.069695,21.236927,4.2653861,43.747154,0,12.949531,0,0,13.159503,9.4210396,0,5.6825762,13.566921,6.7880106,0.80783844,0.23963147,0.12833518,0.19216159,0.76036853,0.063826405,163.8997,48.61805,26.037508,38.987038,154.26869,12.949531,0.42857143,0.75,2.687,-2.687,0.26646817,0.29772982,0.45198703,0.29411346,0.12766047,0.54801297,0.70588654,0.42035249,91.702179,59.671722,25.900616,111.18456,143.21503,85.283951,4,0,1,0.26646817,0.29772982,1,0.068899997,32.897186,25.046104,16.78553,0,26.618963,98.997871,0,16.78553,0,2.3279202,4.5308599,23.862217,52.990814,16.78553,2.7567475,35.225109,16.78553,5.2587838,65.794373,99.730003,0.6193822,4.7004399,2.7016766,7.0802193,202.88673,223.34686,36.147465,0,0,17.742489,74.498474,48.930611,65.255104,182.187,262,14,60,0.20059474,0.012468954,0.0,0,0,1 841,O=C(N)c1nccnc1,Pyrazinamide,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,16.235966,1,1,0,0,3,0,6,0,14,1,4,9,4,25.3288,1.8092,0,0,5,0,0,5,0,3,1,0,0,2.2906082,-2.1093996,-0.587883,0.59761316,2.1421463,-2.4597814,-0.55751079,0.61974818,2.0696619,-1.8080389,-0.39836586,0.76767749,2.4215951,8.4040346,1,0.11111111,6,14,1,9,2,1,0.11111111,7,0,6.6902347,4.6120768,2.7320509,3.2760208,4.3045306,2.3630111,0.87200844,1.2415817,0,0,0.81534106,5,0,-0.81403106,-0.43961906,0.1101427,1.8492908,-1.3703061,-0.39289713,0.15282235,1.8165606,-0.42857257,-0.21873356,0.23348944,2.1181548,7.1111112,3.2396693,2,4.2127142,1.772175,1.0101762,0.8295185,4,2,1,0,-1.45947,0.72636002,3.2390683,0,1,6,1,1,1,0,2.6099999,-2.6099999,1.1372639,-1.1372639,0.23681289,0.32056201,33.491833,29.542074,6.6995511,17.238026,0,12.949531,0,0,0,0,0,5.6825762,19.249496,6.6511192,0.66135895,0.24016869,0.24016869,0.33864105,0.75983131,0.098472372,86.971481,31.583193,31.583193,44.532722,99.921013,12.949531,0.40000001,0.66666669,2.6099999,-2.6099999,0.20842911,0.3065134,0.47932994,0.24016869,0.24016869,0.52067006,0.75983131,0.28050137,63.033905,31.583193,31.583193,68.470299,99.921013,36.887108,3,0,1,0.20842911,0.3065134,1,-0.42449999,32.897186,38.829842,0,0,26.618963,0,0,51.64307,0,0,3.0549901,23.862217,33.57106,0,2.7567475,32.897186,51.64307,5.2587838,0,68.870003,0.7642045,4.1699252,2.1498685,6.0047355,131.50421,150.99817,24.932074,0,0,17.742489,67.598068,12.949531,42.674564,123.115,88,9,40,0.14055789,0.0022260121,0.0,0,0,1 842,O=C(N1C[C@H](N(C)c2ncnc3[nH]ccc23)[C@@H](CC1)C)CC#N,Tasocitinib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,48.897861,0,0,2,3,5,0,9,0,43,2,7,23,11,67.38105,1.5670011,0,0,16,0,0,20,0,6,1,0,0,1.6562022,-2.80811,-0.53690559,0.54115611,2.7560856,-2.8827891,-0.46734712,0.59656364,2.7315357,-2.5404744,-0.36427239,0.66089326,3.0197997,30.74214,4,0.16,10,45,1,25,4,5,0.2,33,1,16.396976,13.359495,10.215178,11.120955,11.113392,7.7713947,4.0562954,4.7103434,2,0,0.73596102,11,0,-0.84685582,-0.41316089,0.067147121,2.79583,-0.98959076,-0.35338089,0.11975276,2.8033438,-0.52616358,-0.19154474,0.15430051,3.0509257,17.811199,7.9200001,3.8194444,12.96944,5.6769691,2.7051439,3.2011786,7,1,1,0,0.34,-3.1333899,8.7111626,0,1,16,1,3,6,0,4.263,-4.2639999,2.0058284,-2.0058284,0.11835223,0.17235148,97.461159,48.100361,56.584751,8.6190128,12.949531,0,0,44.194908,18.747677,0,17.742489,11.365152,13.566921,0.13689101,0.88460672,0.32098341,0.076089025,0.11539329,0.67901659,0.039304264,291.45035,105.75404,25.068964,38.018494,223.71481,12.949531,0.45454547,0.83333331,4.263,-4.2639999,0.13347408,0.19652908,0.40757182,0.21754828,0.18035235,0.59242815,0.78245175,0.41207585,134.28223,71.675385,59.420479,195.18663,257.79346,135.76616,6,0,3,0.13347408,0.19652908,0.69565219,1.5447839,3.1243138,41.954155,44.629715,84.54026,4.4107962,32.897186,0,55.931343,37.736813,35.653934,8.6670704,23.862217,67.75473,24.320639,20.583715,6.6161942,89.379883,42.137939,66.223206,88.910004,0.45137304,5.643856,3.2391126,8.7660713,329.46884,424.44772,36.991985,0,0,0,182.74855,80.420677,48.35714,312.37698,1171,37,120,0.032642305,0.31907511,0.0,0,0,0 843,O=C(NC(=O)N)Cc1ccccc1,Phenacemide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,26.31193,1,1,0,0,2,0,6,0,23,2,4,13,7,38.29332,1.6649269,0,0,9,0,0,10,0,2,2,0,0,2.1623528,-2.3346798,-0.6005528,0.59415334,2.3703175,-2.6422532,-0.49733296,0.71378183,2.359484,-2.0546699,-0.40269959,0.76336378,2.6441209,12.84807,2,0.15384616,6,23,2,13,2,4,0.30769232,15,0,9.681798,6.9877048,5.0938582,5.9746914,6.1815405,3.8147137,2.6177905,3.6329932,0,0,0.75673449,8,0,-0.80087131,-0.44027722,0.075757675,2.1611569,-1.3708994,-0.35863394,0.15579045,2.2078793,-0.45841756,-0.21343967,0.18128747,2.4400606,11.076923,5.671875,4.6875,7.0535641,3.4581921,2.7530482,1.8763523,4,3,1,0,0.55800003,-1.927,4.9413371,0,1,6,1,1,2,0,3.323,-3.3239999,1.4895756,-1.4895756,0.21483417,0.23610397,8.5307722,30.028244,0,25.857038,12.949531,0,17.440542,2.2085397,61.274521,0,0,13.566921,13.703812,6.6511192,0.6654098,0.50676024,0.17648233,0.33459017,0.49323976,0.15810785,127.89912,97.404915,33.921852,64.311928,94.806129,30.390074,0.5,1,3.323,-3.3239999,0.2076437,0.24067388,0.48561603,0.50676024,0.17648233,0.51438397,0.49323976,0.33790165,93.340759,97.404915,33.921852,98.870277,94.806129,64.948425,4,0,1,0.2076437,0.24067388,1,0.42397001,50.90794,10.088739,23.862217,0,3.185575,18.868406,0,88.215919,0,23.862217,4.78721,47.724434,0,18.01075,3.185575,32.897186,107.08433,10.088739,0,72.190002,0.6193822,4.7004399,2.8319414,7.0627422,192.21104,235.4736,27.133842,0,0,23.425066,97.059509,30.390074,50.558907,178.19099,276,13,58,0.0601287,0.019026879,0.0,0,0,0 844,O=C(NC(C)C)c1ccc(cc1)CNNC,Procarbazine,1,Zhu LD,0,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA),Positive,1,37.891068,1,0,0,1,3,0,6,0,35,3,6,16,11,51.039845,1.4582813,0,0,12,0,0,19,0,3,1,0,0,2.215884,-2.5646105,-0.50707048,0.58549017,2.5026383,-2.6936791,-0.50823516,0.59158242,2.49915,-2.2991445,-0.40245888,0.66403538,2.7670357,22.388933,5,0.3125,6,35,1,16,5,6,0.375,28,0,11.966255,10.002107,8.0938578,8.8449354,7.630229,5.4259739,3.5796211,4.5292754,0,0,0.6816209,11,0,-0.8748942,-0.38080713,0.086180948,2.3732686,-1.2725718,-0.32339457,0.15512802,2.4201365,-0.51911551,-0.21433501,0.14867634,2.6458757,14.0625,7.3499999,5.2644629,10.89325,5.5880861,3.946507,3.8045259,4,3,1,0,1.576,-1.44165,6.5312357,0,1,6,1,1,5,0,3.3039999,-3.3039999,1.4637891,-1.4637891,0.1723152,0.23897253,65.466072,21.326929,17.238026,8.6190128,0,12.949531,0,87.452393,24.509808,0,0,0,21.317631,0.13689101,0.86717415,0.51509005,0.082830779,0.13282582,0.48490992,0.049995046,224.61224,133.41672,21.454521,34.404053,125.59957,12.949531,0.45454547,0.83333331,3.3039999,-3.3039999,0.16464891,0.22094432,0.6145491,0.28061044,0.082830779,0.3854509,0.71938956,0.30262014,159.17822,72.682678,21.454521,99.838066,186.33362,78.383545,6,1,1,0.16464891,0.22094432,1,1.3152,53.787209,5.2587838,3.9819686,0,30.233366,32.897186,0,70.572739,0,85.091606,6.5148602,23.862217,0,53.787209,10.353119,0,89.012314,5.2587838,99.549217,53.16,0.54356444,5,3.194236,7.6499043,259.0163,324.67316,13.566921,0,0,5.6825762,187.36647,12.949531,38.091576,221.304,511,19,72,0.11513796,0.059722196,0.0,0,0,1 845,O=C(NC1CC2N(C(C1)CCC2)C)c1nn(c2c1cccc2)C,Granisetron ,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,I ,0,Rodgers,,,,2/3,Zhu LiuZ_SIDER Rodgers,Positive,1,52.885033,0,0,1,2,3,0,9,0,47,1,4,23,17,67.967926,1.4461261,0,0,18,0,0,24,0,4,1,0,0,1.3752601,-2.9018586,-0.54483825,0.58407867,2.8341763,-2.9347172,-0.4701027,0.64860028,2.8511536,-2.6339099,-0.40126792,0.71588236,3.0969367,31.814968,2,0.07692308,10,50,1,26,3,3,0.11538462,39,0,15.974327,13.826875,11.576985,12.405413,11.13103,8.5776777,5.7768402,6.7659864,2,2,0.70643669,11,0,-0.85586476,-0.38847306,0.066063955,2.8803537,-1.1614938,-0.32666889,0.12855166,2.9013176,-0.52259183,-0.20240095,0.15881863,3.1239951,16.467455,6.7188368,3.1327875,12.946752,5.2205324,2.4125071,2.9386497,5,1,1,0,2.3210001,-3.0650799,9.0031319,0,1,20,1,4,6,0,3.569,-3.569,1.7221471,-1.7221471,0.15849203,0.20199171,111.66206,28.026482,0,15.318564,0,12.949531,0,70.298843,45.466026,0,9.4210396,0,13.566921,0.13689101,0.91313779,0.45263603,0.044660173,0.086862177,0.54736394,0.042202003,280.19302,138.88972,13.703812,26.653343,167.95663,12.949531,0.45454547,0.83333331,3.569,-3.569,0.20061642,0.22695433,0.65028685,0.25694951,0.075362965,0.34971315,0.74305052,0.2743502,199.53815,78.844017,23.124851,107.3082,228.00233,84.183357,6,0,4,0.20061642,0.22695433,1,2.6775999,18.01075,26.822676,11.945906,0,26.618963,32.897186,0,75.289841,94.342026,32.897186,9.0673199,23.862217,21.563892,18.01075,14.702654,4.7171016,164.91476,5.2587838,65.794373,50.16,0.46357921,5.7004399,3.2726328,8.7450876,306.84634,442.24344,22.987961,0,0,5.6825762,245.78166,12.949531,28.670536,312.41699,1195,39,128,0.24419519,0.11094684,0.1,0,0,1 846,O=C(NC1CCN(CC1)CCc1c2c([nH]c1)cccc2)c1ccccc1,Indoramin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.491825,0,0,2,3,2,0,15,0,51,2,4,26,21,70.334908,1.3791158,0,0,22,0,0,25,0,3,1,0,0,1.1383163,-2.7961876,-0.57570022,0.63382012,2.7226756,-2.8711858,-0.48041314,0.73378569,2.6857872,-2.5245774,-0.43762764,0.78938615,2.9874167,31.588175,5,0.1724138,16,54,1,29,3,6,0.20689656,37,0,17.769375,14.948956,13.093493,14.77781,12.792827,9.4269171,7.1967587,9.2659864,0,0,0.68655121,16,0,-0.8633408,-0.36725351,0.079116635,2.7613366,-1.1614993,-0.29335544,0.14982744,2.7920411,-0.51867902,-0.20922399,0.17776278,3.0223074,19.322235,9.4674559,5.0934258,14.220612,6.8756871,3.6639664,3.7606337,4,2,1,0,3.977,-4.1005502,10.533132,0,1,22,1,4,7,0,4.0939999,-4.0949998,1.8461388,-1.8461388,0.13663654,0.19520022,121.77011,46.919247,0,17.238026,0,12.949531,0,65.077194,73.529427,0,0,0,13.566921,0.27378201,0.92374498,0.43392202,0.039395809,0.076255016,0.56607801,0.036859203,324.534,152.44731,13.840703,26.790234,198.87692,12.949531,0.5,1,4.0939999,-4.0949998,0.13287738,0.1978022,0.70579821,0.42596537,0.0866713,0.29420179,0.57403463,0.2075305,247.96402,149.65195,30.449728,103.36022,201.67229,72.910492,8,0,4,0.13287738,0.1978022,0.57692307,3.6047699,18.01075,8.3830976,20.767498,55.318733,30.233366,18.868406,0,180.72012,37.736813,0,10.53729,23.862217,3.1243138,34.79628,10.353119,4.7171016,232.60823,60.577518,0,48.130001,0.42228913,5.8579812,3.7698245,9.0501995,351.32422,506.09769,13.566921,0,0,11.365152,290.92468,12.949531,24.932074,347.46201,2016,37,136,0.057154533,0.47501582,0.6,0,0,0 847,O=C(NCCN(CC)CC)c1ccc(N)cc1,Procainamide,,,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,moderate hepatotoxic,1,LiuZ_OBrien,,,I ,0,Rodgers,,,,3/5,Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers,Positive,1,40.984653,1,0,0,1,2,0,6,0,38,2,4,17,12,54.321976,1.4295257,0,0,13,0,0,21,0,3,1,0,0,2.1465437,-2.6817992,-0.40610373,0.42364374,2.5743592,-2.7912099,-0.36462581,0.47903585,2.5195312,-2.3993087,-0.22343829,0.53341007,2.8483789,25.895348,6,0.35294119,6,38,1,17,7,7,0.41176471,31,0,12.673362,10.570641,8.6378279,9.3889055,8.1682339,6.0306168,3.9855807,4.8805399,0,0,0.67253882,11,0,-0.85719353,-0.35522172,0.042663749,2.4527864,-1.3342881,-0.28060645,0.12770256,2.4496102,-0.52159607,-0.17173162,0.12152483,2.7079611,15.058824,8.1632652,5.4444447,11.460001,6.0970321,4.0058651,4.1101174,4,3,1,0,1.092,-1.8042001,6.9914727,1,1,6,1,1,6,0,3.6099999,-3.6099999,1.5170298,-1.5170298,0.16617122,0.23121721,95.008148,17.061544,17.238026,8.6190128,0,12.949531,0,75.404266,37.495354,0,0,0,13.566921,6.7880106,0.88278478,0.46899015,0.071639299,0.11721525,0.53100985,0.045575947,250.82635,133.25455,20.354931,33.304462,150.87625,12.949531,0.45454547,0.83333331,3.6099999,-3.6099999,0.15069252,0.24930748,0.6060589,0.24416411,0.071639299,0.39394107,0.75583589,0.32230181,172.20001,69.37455,20.354931,111.9308,214.75626,91.575867,6,0,1,0.15069252,0.24930748,1,1.3404,50.90794,8.3830976,0,73.758316,27.047791,0,0,70.572739,0,69.408775,7.0975599,23.862217,3.1243138,18.01075,3.185575,2.7567475,103.46992,79.017097,66.652031,58.360001,0.52255934,5.0874629,3.2634485,7.8330927,284.1308,349.91437,13.566921,0,0,23.425066,212.157,12.949531,36.991985,235.33099,618,21,76,0.072540969,0.020577619,0.0,0,0,1 848,O=C(NN)c1ccncc1,Isoniazid,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Rodgers Chen,Positive,1,19.329552,1,1,0,0,3,0,6,0,17,2,5,10,5,29.570721,1.7394542,0,0,6,0,0,7,0,3,1,0,0,2.2869501,-2.2516565,-0.59928,0.67991859,2.1991467,-2.6704078,-0.54446679,0.73414969,2.1945684,-1.9209177,-0.46242476,0.80245376,2.5083113,8.6104488,1,0.1,6,17,1,10,3,2,0.2,10,0,7.3973413,5.2422132,3.309401,3.9831276,4.842535,2.7532139,1.4940169,2.1498299,0,0,0.78121865,6,0,-0.86423731,-0.43624857,0.11955809,1.9694644,-1.4448886,-0.39443958,0.16712771,1.9846371,-0.47260335,-0.22829315,0.19023669,2.253619,8.1000004,4,2.2857144,5.1775813,2.4106653,1.3116715,1.2481415,4,3,1,0,-0.79699999,-0.35879001,3.7315934,1,1,6,1,1,1,0,2.6400001,-2.6400001,1.1285032,-1.1285032,0.23562644,0.25661445,35.700371,17.061544,17.238026,8.6190128,0,12.949531,0,24.509808,0,0,0,10.389583,23.124851,0,0.68939692,0.38788143,0.22403786,0.31060311,0.61211854,0.086565241,103.12876,58.024242,33.514435,46.463966,91.568481,12.949531,0.5,1,2.6400001,-2.6400001,0.2060606,0.27613637,0.51654732,0.38788143,0.22403786,0.48345268,0.61211854,0.25941482,77.271721,58.024242,33.514435,72.321007,91.568481,38.806568,3,1,1,0.2060606,0.27613637,1,-0.31490001,50.662895,22.044313,0,0,27.047791,0,0,69.71508,0,0,3.5890601,23.862217,16.78553,17.888229,3.185575,32.774666,69.71508,5.2587838,0,68.010002,0.72192812,4.321928,2.3375406,6.3134742,149.59273,175.5488,19.249496,0,0,9.4210396,74.424538,12.949531,50.151489,137.142,121,11,44,0.098086067,0.0018879608,0.0,0,0,1 849,O=C(NNC(C)C)c1ccncc1,Iproniazid,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/6,Zhu Fourches LiuZ_Pfizer Ekins Chen,Positive,1,28.61031,1,1,0,0,3,0,6,0,26,2,5,13,8,40.821503,1.5700579,0,0,9,0,0,13,0,3,1,0,0,2.1869674,-2.5802705,-0.55562299,0.624762,2.5033717,-2.7639201,-0.50379419,0.62557447,2.4935927,-2.314115,-0.42399624,0.73625708,2.7631385,16.489691,3,0.23076923,6,26,1,13,5,4,0.30769232,19,0,9.681798,7.7422132,5.8867512,6.5604777,6.1983771,4.1579146,2.6487174,3.3045304,0,0,0.71559787,8,0,-0.86471123,-0.35014921,0.094458543,2.2097964,-1.2845383,-0.32786655,0.15596509,2.2000511,-0.52071673,-0.21173768,0.16924348,2.468215,11.076923,5.671875,4.1522493,7.9478402,3.9444637,2.8114343,2.411536,4,2,1,0,0.67299998,-0.62458003,5.134995,0,1,6,1,1,3,0,2.55,-2.55,1.2058554,-1.2058554,0.22067241,0.23776095,68.704033,17.061544,8.6190128,8.6190128,0,12.949531,0,62.005161,0,0,0,3.8753545,23.124851,0,0.80508375,0.43426043,0.13173498,0.19491622,0.56573957,0.063181236,165.00876,89.005371,27.000206,39.949738,115.95313,12.949531,0.5,1,2.55,-2.55,0.21333334,0.25058824,0.70562959,0.25131923,0.13173498,0.29437044,0.74868077,0.16263545,144.62479,51.510014,27.000206,60.333725,153.44849,33.333519,4,1,1,0.21333334,0.25058824,1,0.72439998,35.776459,22.044313,3.9819686,0,27.047791,0,0,69.71508,0,66.652031,4.9974899,23.862217,16.78553,35.776459,7.1675434,0,69.71508,5.2587838,66.652031,54.02,0.6193822,4.7004399,2.8245966,7.0633945,204.9585,250.4521,19.249496,0,0,9.4210396,139.94099,12.949531,38.091576,179.22299,274,14,58,0.20395829,0.0081326859,0.0,0,0,1 850,O=C(NO)C,Acetohydroxamic Acid,0,Zhu Calibration,0,Fourches,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu Fourches Rodgers,Negative,0,9.5579653,1,1,0,0,2,0,0,0,10,2,4,5,1,17.60964,1.760964,0,0,2,0,0,5,0,1,2,0,0,2.6693285,-2.2190845,-0.45342416,0.45107824,2.2465935,-2.4472136,-0.47577021,0.37642741,2.1833675,-1.9721478,-0.30652955,0.54106176,2.4813843,5.7640352,0,0,0,9,1,4,3,1,0.25,8,0,4.2844572,2.8554618,1.5,1.5773503,2.2700555,1.1777309,0.5,0.57735026,0,0,0.85680705,3,0,-0.82453734,-0.40973064,0.09566959,1.604177,-1.1682261,-0.449325,0.019333364,1.5214812,-0.48332128,-0.23077326,0.13718528,1.8215497,5,2.25,4,3.5279922,1.4121985,2.0658443,0.99644512,3,2,1,0,-0.75800002,0.32014999,1.7136447,1,1,0,1,0,0,0,1.4,-1.4,0.79579413,-0.79579413,0.30687574,0.36061925,31.543835,0,0,8.6190128,23.273705,0,0,0,0,0,0,5.3395767,24.733065,0,0.42950696,0.32160091,0.32160091,0.57049304,0.67839909,0.24889214,40.162849,30.072641,30.072641,53.346344,63.436554,23.273705,0.33333334,0.5,1.4,-1.4,0.40642858,0.40714285,0.33733407,0.32160091,0.32160091,0.66266596,0.67839909,0.34106505,31.543835,30.072641,30.072641,61.965359,63.436554,31.892717,2,0,0,0.40642858,0.40714285,1,-0.4883,20.625084,5.2587838,49.46632,0,0,0,0,0,0,33.326015,1.64455,23.862217,0,46.229187,0,0,0,5.2587838,33.326015,49.330002,0.90438145,3,1.5219281,4.1971598,93.509193,87.612488,13.566921,0,0,10.885262,29.408449,12.949531,41.417706,75.067001,18,2,16,0.37088716,0.000704707,0.0,0,0,0 851,O=C(NO)N,Hydroxyurea,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,1,1,Chen,5/6,Zhu Fourches LiuZ_SIDER LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,8.2311716,1,1,0,0,2,0,0,0,9,3,5,5,0,16.529325,1.8365917,0,0,1,0,0,4,0,2,2,0,0,2.6693285,-2.1643813,-0.54191089,0.60059547,2.0842886,-2.5917985,-0.45178732,0.69749159,1.741908,-1.8590882,-0.39963815,0.66775149,2.3666582,4.010828,0,0,0,8,1,4,3,1,0.25,7,0,4.2844572,2.4328122,0.5,0.57735026,2.2700555,0.96640611,0,0,0,0,0.97688437,3,0,-0.81157011,-0.43210179,0.18463774,1.4810158,-1.3708168,-0.4350383,0.28063175,1.2969987,-0.48323238,-0.23954074,0.20527792,1.7125956,5,2.25,4,3.076416,1.169616,1.553664,0.71964508,4,4,1,0,-1.47,0.38029999,1.4876536,1,1,0,1,0,0,0,2.2,-2.2,1.1006767,-1.1006767,0.30618465,0.31831589,0,0,0,25.857038,10.324173,0,17.440542,0,0,0,0,18.906498,11.166143,6.6511192,0.28620169,0.40648127,0.40648127,0.71379828,0.59351873,0.30731702,25.857038,36.723759,36.723759,64.488472,53.621754,27.764715,0.33333334,0.5,2.2,-2.2,0.31363636,0.36363637,0,0.40648127,0.40648127,1,0.59351873,0.59351873,0,36.723759,36.723759,90.345512,53.621754,53.621754,2,0,0,0.31363636,0.36363637,1,-0.95609999,53.52227,4.8299561,25.604103,0,0,0,0,0,0,23.862217,1.53479,23.862217,0,46.229187,0,32.897186,0,4.8299561,0,75.349998,0.90438145,3,1.5219281,4.1971598,90.345512,77.85466,13.566921,0,0,28.627752,0,17.440542,59.160194,76.055,18,2,16,0.21546353,0.00050161115,0.0,0,0,1 852,O=C(NO)\C=C\c1ccc(cc1)CNCCc1c2c([nH]c1C)cccc2,Panobinostat,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,57.200237,0,0,3,4,3,0,15,0,49,4,7,26,20,72.085304,1.4711287,0,0,21,0,0,23,0,3,2,0,0,1.2690325,-2.5538378,-0.63102508,0.69365895,2.4850674,-2.6462579,-0.53807992,0.72892785,2.5128222,-2.2701542,-0.49986199,0.81588578,2.7715774,26.761761,7,0.25,16,51,2,28,5,8,0.2857143,33,0,18.35516,14.750285,12.394823,14.23384,12.669035,8.6513453,6.7665076,9.159833,0,0,0.7053014,17,0,-0.86087132,-0.40733165,0.080128178,2.5912044,-1.1682857,-0.30573028,0.16445385,2.6978333,-0.51060128,-0.21605732,0.19439818,2.8860176,20.727041,10.518627,5.9972839,14.739993,7.3697877,4.1573396,4.1781011,5,4,1,0,3.829,-4.11937,10.396741,1,1,17,1,3,7,0,4.6220002,-4.6230001,2.0522013,-2.0522013,0.13056196,0.17439912,92.635666,42.653858,8.6190128,17.238026,10.324173,12.949531,0,58.584419,85.784325,0,0,5.3395767,24.733065,0.27378201,0.85069662,0.48648825,0.084498547,0.14930336,0.51351178,0.064804807,305.51532,174.71516,30.346422,53.620125,184.42027,23.273705,0.47058824,0.8888889,4.6220002,-4.6230001,0.13327564,0.19467878,0.68695801,0.4749594,0.10277204,0.31304199,0.52504063,0.21026996,246.71097,170.57475,36.909084,112.42448,188.56068,75.515388,9,0,3,0.13327564,0.19467878,1,3.59359,38.635834,5.2587838,66.251846,18.439579,12.313473,18.868406,0,163.50577,17.643185,51.765594,10.48989,23.862217,0,81.025467,12.313473,4.7171016,196.09665,41.341545,33.326015,77.150002,0.41210872,5.8073549,3.8622756,9.0419426,359.13544,495.43924,13.566921,0,0,16.567839,266.13416,12.949531,52.78286,349.43399,2128,36,130,0.16471094,0.5104748,0.1,0,0,0 853,O=C(N[C@@H](O)C(=O)NCCCCNCCCN)CCCCCCNC(N)=N,Gusperimus,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,64.697342,0,0,3,5,6,0,0,0,64,8,14,27,13,97.356987,1.5212029,0,0,17,0,0,37,0,7,3,0,0,3.5249813,-2.6767075,-0.6169945,0.64992833,2.6270108,-2.7967572,-0.61519116,0.54982871,2.7416382,-2.4190092,-0.49514955,0.76052058,2.8770452,43.684658,17,0.65384614,0,63,3,26,11,20,0.76923078,60,0,20.330215,16.188148,11.269738,11.501789,12.968433,9.7084875,5.6422286,5.7415814,1,0,0.71447182,22,0,-0.85332602,-0.41653383,0.11948838,2.6222727,-1.3710127,-0.36404386,0.054200001,2.6076734,-0.5306406,-0.24084289,0.18889579,2.8455868,27,19.322235,19.102041,22.424366,15.926614,15.656721,13.227563,10,10,1,1,-0.759,-1.00047,10.504507,0,1,1,0,0,18,3,7.6890001,-7.6890001,3.5212135,-3.5212135,0.076817773,0.10511517,145.98599,4.2653861,25.857038,67.395653,32.669643,12.949531,0,83.083542,17.402626,0,0,0,39.330647,21.617344,0.76347703,0.35829875,0.13527241,0.23652294,0.64170122,0.10125053,343.99023,161.43416,60.94799,106.56716,289.12326,45.619175,0.5,1,7.6890001,-7.6890001,0.08336585,0.12875536,0.41010517,0.13527241,0.13527241,0.58989483,0.86472756,0.45462239,184.77592,60.94799,60.94799,265.78149,389.60941,204.8335,11,0,0,0.08336585,0.12875536,1,-1.31063,163.22261,12.41666,53.764256,92.197891,0,0,0,31.671967,150.94725,0,10.59361,47.724434,25.385227,103.71497,6.0398216,65.794373,150.94725,104.61455,0,178.38,0.37086964,5.7004399,4.1963091,9.1471214,450.5574,542.39923,27.133842,0,0,34.790218,227.96548,54.530167,116.65854,387.52899,2796,28,110,0.3128801,0.25205445,0.1,0,0,0 854,O=C(N[C@@H]1C=C2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1)N(CC)CC,Lisuride,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,57.738617,0,0,1,1,2,0,9,0,51,2,4,25,19,72.6437,1.4243863,0,0,20,0,0,26,0,4,1,0,0,1.4655387,-2.7283196,-0.46855792,0.54968858,2.664911,-2.8485792,-0.41659391,0.61901921,2.6351473,-2.4360242,-0.35078627,0.66593111,2.9572902,34.661381,4,0.14285715,10,54,2,28,6,5,0.17857143,42,0,17.551678,15.172554,12.869879,13.982763,12.117723,9.1868162,6.0276394,7.3468666,2,0,0.69505703,11,0,-0.86276734,-0.35404003,0.061724797,2.8700697,-1.1630083,-0.29977989,0.12621719,2.9092593,-0.51870292,-0.18404013,0.13976619,3.1550267,18.367348,7.5526471,3.3369722,13.990114,5.6827025,2.4877763,3.1800663,5,2,1,0,2.4549999,-2.9565699,9.8910608,0,1,19,1,4,3,0,4.3080001,-4.3099999,1.9331628,-1.9331628,0.1651292,0.18640517,140.8885,33.003662,0,17.238026,0,0,17.440542,88.31588,36.764713,0,0,13.566921,0,0.27378201,0.90997994,0.39978269,0.039830275,0.090020038,0.60021734,0.050189763,316.21078,138.9213,13.840703,31.281246,208.57074,17.440542,0.45454547,0.83333331,4.3080001,-4.3099999,0.16016713,0.18793504,0.57843411,0.26068503,0.12289385,0.42156589,0.73931497,0.29867205,201.00125,90.585976,42.704632,146.49078,256.90607,103.78616,6,0,4,0.16016713,0.18793504,1,2.8413701,18.01075,11.078584,24.749468,55.318733,6.37115,51.765594,0,95.689774,0,90.514244,10.16384,23.862217,6.2486277,34.79628,14.335087,7.9026761,106.6555,60.148689,99.549217,51.369999,0.43513325,5.8073549,3.3041062,8.9997511,347.49203,486.94565,13.566921,0,0,11.365152,281.88968,17.440542,24.932074,338.45499,1442,45,138,0.21224849,0.58312225,0.5,0,0,0 855,O=C(N[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H]2[C@H](CCC2)[C@H]1C(=O)N[C@H](C(=O)C(=O)NC1CC1)CCC)C1CCCCC1)c1nccnc1,Telaprevir (VX-950),1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,111.21203,0,0,3,5,8,0,6,0,102,4,12,49,30,155.72903,1.5267553,0,0,36,0,0,53,0,7,6,0,0,1.3214484,-2.8082855,-0.48389396,0.5284918,2.8827822,-2.8737085,-0.45119867,0.53958476,2.9037693,-2.5588915,-0.35276929,0.62643331,3.1320515,70.947968,14,0.26415095,6,106,6,53,6,19,0.35849056,94,0,35.293953,29.334372,23.543242,24.473963,23.383268,18.214159,13.038477,13.670016,6,0,0.7334072,20,0,-0.83794141,-0.40471783,0.062384263,3.2798359,-1.1682996,-0.33689484,0.072317123,3.2443218,-0.5379746,-0.22503474,0.13890216,3.5067363,40.190815,18.35734,10.1568,32.054501,14.568473,8.0322247,9.5303087,13,4,0,2,2.74353,-6.1558599,18.515982,0,1,24,0,5,16,4,8.4890003,-8.4890003,4.6625371,-4.6625371,0.062158797,0.074391104,224.71094,54.014965,16.137432,34.476051,47.307114,25.899061,0,60.909191,118.49728,0,0,5.6825762,87.084099,0.54756403,0.75340039,0.40387136,0.13818881,0.24659963,0.59612864,0.10841083,508.74585,272.7207,93.31424,166.52042,402.54556,73.206177,0.5,1,8.4890003,-8.4890003,0.074213691,0.08599364,0.65425169,0.16396031,0.13818881,0.34574834,0.83603966,0.20755953,441.7941,110.71687,93.31424,233.47218,564.54944,140.15794,10,0,5,0.074213691,0.08599364,1,2.4459,72.042999,68.676903,139.22093,18.439579,39.851353,0,0,51.64307,226.42087,133.30406,18.058929,143.17329,36.695374,85.275391,22.666592,0,278.06393,50.421108,133.30406,179.56,0.26099879,6.7279205,4.0412493,10.975474,675.2663,926.99249,92.766678,0,0,22.730305,435.35669,73.206177,115.49698,679.86298,9270,79,258,0.29496491,0.69128418,0.1,3,4,1 856,O=C(N[C@H](CC1CCC1)C(=O)C(=O)N)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C,Boceprevir,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,87.035683,0,0,3,5,5,0,0,0,82,4,9,37,22,122.58463,1.4949346,0,0,27,0,0,45,0,5,5,0,0,1.801915,-2.8353508,-0.42197677,0.20742773,2.994452,-2.8639321,-0.27194527,0.2142,2.9818373,-2.5830503,-0.23259738,0.41376388,3.2405958,57.284313,9,0.23076923,0,84,5,39,5,14,0.35897437,79,0,28.085058,23.565441,18.999636,19.386387,16.841078,13.374639,9.6899586,9.9072666,5,0,0.72266537,15,0,-0.86251372,-0.34197277,-0.0010294933,3.1465166,-1.3706751,-0.31016496,0.0069361674,3.09971,-0.58739287,-0.19247009,0.10176808,3.3731561,31.526627,11.472425,7.0190587,25.795513,9.3318567,5.6852694,6.5059466,10,5,1,1,2.0209999,-6.0226898,13.947836,0,1,11,0,3,10,2,7.0799999,-7.0799999,3.7132964,-3.7132964,0.085419372,0.097872488,171.01161,15.942119,6.2919211,43.095066,34.357582,12.949531,17.440542,64.944344,119.84233,0,0,13.566921,54.267685,7.0617924,0.75097865,0.46308184,0.13355958,0.24902134,0.53691816,0.11546176,421.12738,259.68307,74.8964,139.64406,301.08838,64.747658,0.46666667,0.875,7.0799999,-7.0799999,0.097457625,0.11299435,0.63377357,0.13355958,0.13355958,0.36622643,0.86644042,0.23266685,355.4021,74.8964,74.8964,205.36932,485.87503,130.47293,8,0,3,0.097457625,0.11299435,0.43243244,1.7112,86.929436,29.418232,107.39477,18.439579,13.232388,0,0,0,75.473625,290.47034,13.90155,119.31108,3.1243138,67.264641,11.945906,32.897186,75.473625,44.733498,266.60812,150.7,0.31532151,6.2854023,3.6891809,10.169347,560.77142,719.12537,67.834602,0,0,34.790218,345.52536,64.747658,102.62482,519.68701,4259,55,202,0.72063118,0.65515935,0.5,2,2,1 857,O=C(Nc1c(cccc1C)C)C1N(CCCC1)C,Mepivacaine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu Fourches LiuZ_SIDER,Negative,0,44.071445,1,0,0,1,2,0,6,0,40,1,3,18,14,54.166267,1.3541567,0,0,15,0,0,22,0,2,1,0,0,1.9098927,-2.7661886,-0.39851603,0.38768068,2.7151389,-2.8108256,-0.28497663,0.34988427,2.7382519,-2.5033879,-0.23240516,0.52056676,2.9733882,27.648554,2,0.10526316,6,41,1,19,2,3,0.15789473,34,0,13.120955,11.49329,10.137828,10.836499,8.5922241,6.6667047,4.9409404,5.8794456,1,1,0.66545236,9,0,-0.84442437,-0.32468453,0.033470508,2.6495082,-1.0099835,-0.25927606,0.008547565,2.693609,-0.52313662,-0.15697239,0.1293872,2.9071896,14.409972,6.43787,3.5261707,11.509825,5.0689487,2.7470012,3.241262,3,1,1,0,2.635,-2.5599501,7.406085,0,1,12,1,2,4,0,2.665,-2.665,1.3254322,-1.3254322,0.18293886,0.24473944,79.211113,20.207504,0,8.6190128,12.949531,0,0,95.746078,45.466026,0,0,0,13.566921,0.13689101,0.90339601,0.56148672,0.049668934,0.096604012,0.43851328,0.046935074,249.24973,154.91591,13.703812,26.653343,120.98716,12.949531,0.44444445,0.80000001,2.665,-2.665,0.21350844,0.30393997,0.72871149,0.19893074,0.049668934,0.27128848,0.80106926,0.22161956,201.05374,54.885601,13.703812,74.849327,221.01747,61.145519,5,0,2,0.21350844,0.30393997,1,2.7262399,0,26.393848,27.844185,18.439579,6.37115,32.897186,0,52.929554,56.605217,69.408775,7.4814701,23.862217,3.1243138,0,10.353119,20.767498,109.53477,23.698362,99.549217,32.34,0.52150291,5.2479277,2.9592929,8.0500116,275.90308,370.20529,13.566921,0,0,5.6825762,225.68301,12.949531,19.249496,246.35399,609,27,90,0.11873847,0.034740184,0.0,0,0,0 858,O=C(Nc1c(cccc1C)C)C1N(CCCC1)CCC,Ropivacaine ,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,50.258617,0,0,1,2,2,0,6,0,46,1,3,20,16,60.385548,1.3127294,0,0,17,0,0,26,0,2,1,0,0,1.931241,-2.7869067,-0.39834628,0.38683039,2.7309937,-2.8290756,-0.28491607,0.34945866,2.7506576,-2.5220439,-0.23218241,0.51876175,2.9910338,32.021381,4,0.19047619,6,47,1,21,4,5,0.23809524,40,0,14.53517,12.907504,11.552042,12.250712,9.630229,7.7428255,6.148047,7.0865521,1,1,0.65481222,10,0,-0.84293169,-0.32459405,0.033443686,2.7468603,-1.010015,-0.2490325,0.0085324207,2.7884614,-0.52756912,-0.1569708,0.12913904,2.998112,16.371881,7.8520408,4.25,13.395514,6.3520207,3.4096136,4.2544293,3,1,1,0,3.5899999,-3.0889299,8.3402805,0,1,12,1,2,6,0,2.665,-2.665,1.4178112,-1.4178112,0.17102526,0.22879313,96.272659,20.207504,0,8.6190128,12.949531,0,0,94.401024,64.213699,0,0,0,13.566921,0.13689101,0.91412324,0.5552085,0.044153538,0.085876793,0.44479147,0.041723251,283.7139,172.31854,13.703812,26.653343,138.04871,12.949531,0.5,1,2.665,-2.665,0.21350844,0.30393997,0.79120553,0.17684084,0.044153538,0.20879447,0.82315916,0.16464093,245.56429,54.885601,13.703812,64.802963,255.48164,51.099155,5,0,2,0.21350844,0.30393997,0.44999999,3.5064399,0,26.393848,27.844185,36.879158,6.37115,0,0,52.929554,75.473625,102.73479,8.40487,23.862217,3.1243138,0,10.353119,20.767498,128.40317,42.137939,99.978043,32.34,0.48464775,5.3923173,3.101239,8.3609066,310.36725,419.06366,13.566921,0,0,5.6825762,257.30002,12.949531,19.249496,274.40799,822,30,98,0.067464136,0.04187062,0.0,1,0,0 859,O=C(Nc1c(cccc1C)C)C1N(CCCC1)CCCC,Bupivacaine,,,,,,,,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,53.352203,0,0,1,2,2,0,6,0,49,1,3,21,17,63.456196,1.2950244,0,0,18,0,0,28,0,2,1,0,0,1.9147912,-2.7909243,-0.39834568,0.3868295,2.7339971,-2.8305569,-0.28491592,0.34945861,2.7566736,-2.5259564,-0.23218216,0.51875734,2.9942467,34.207794,5,0.22727273,6,50,1,22,5,6,0.27272728,43,0,15.242276,13.614611,12.259149,12.957819,10.130229,8.2428255,6.648047,7.5865521,1,1,0.65037125,11,0,-0.8428393,-0.3245939,0.033442874,2.7802012,-1.0100191,-0.24823765,0.0085322624,2.8244569,-0.53081053,-0.15696941,0.12913954,3.0290759,17.355371,8.5850182,4.7333822,14.345784,7.0242829,3.8426201,4.7985163,3,1,1,0,4.0320001,-3.6041501,8.8044167,0,1,12,1,2,7,0,2.665,-2.665,1.4708331,-1.4708331,0.16485998,0.22054537,104.80343,20.207504,0,8.6190128,12.949531,0,0,94.401024,72.915016,0,0,0,13.566921,0.13689101,0.91864043,0.5525648,0.041831013,0.08135958,0.44743523,0.039528564,300.94598,181.01985,13.703812,26.653343,146.57948,12.949531,0.45454547,0.83333331,2.665,-2.665,0.21350844,0.30393997,0.80218834,0.16753881,0.041831013,0.19781166,0.83246118,0.15598065,262.79636,54.885601,13.703812,64.802963,272.71371,51.099155,6,0,2,0.21350844,0.30393997,1,3.8965399,0,26.393848,27.844185,36.879158,6.37115,0,0,52.929554,94.342026,102.73479,8.8665705,23.862217,3.1243138,0,10.353119,20.767498,147.27158,42.137939,99.978043,32.34,0.46827638,5.4594316,3.2073617,8.4986582,327.59933,443.49283,13.566921,0,0,5.6825762,273.10849,12.949531,19.249496,288.435,958,31,102,0.14219722,0.063711248,0.2,0,0,0 860,O=C(Nc1c(cccc1C)C)CC12N(CCC1)CCC2,Pilsicainide,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,48.925034,0,0,1,1,2,0,6,0,44,1,3,20,16,58.689022,1.3338414,0,0,17,0,0,24,0,2,1,0,0,1.5795405,-2.6344531,-0.43963692,0.40400863,2.8558459,-2.6753197,-0.38841969,0.38768357,2.869267,-2.3916166,-0.2540825,0.55625504,3.1194463,29.834969,3,0.13636364,6,46,1,22,2,4,0.18181819,39,0,14.164926,12.53726,11.181798,11.880469,9.6057911,7.7184172,6.1582303,7.1067724,0,0,0.67229462,9,0,-0.86337346,-0.38383898,-0.011242541,2.8229296,-0.99857551,-0.28577575,-0.0010465811,2.8654189,-0.53088772,-0.19431689,0.11470409,3.0695779,14.917356,6.0117188,2.9789076,12.205417,4.863266,2.3898644,2.9679096,3,1,1,0,2.8789999,-2.79248,8.1160965,0,1,15,1,3,3,0,2.665,-2.665,1.3424056,-1.3424056,0.16910946,0.24256785,100.70859,12.796158,0,8.6190128,12.949531,0,0,103.10234,36.764713,0,0,0,13.566921,0.13689101,0.90766019,0.53204221,0.047476493,0.092339799,0.46795782,0.044863306,261.99081,153.57086,13.703812,26.653343,135.07329,12.949531,0.44444445,0.80000001,2.665,-2.665,0.21350844,0.30393997,0.78639096,0.19014971,0.047476493,0.21360905,0.80985028,0.16613257,226.98714,54.885601,13.703812,61.657005,233.75854,47.953194,5,0,3,0.21350844,0.30393997,0.44999999,3.2604401,0,26.393848,23.862217,36.879158,6.37115,0,0,52.929554,94.342026,69.408775,8.19347,23.862217,3.1243138,0,6.37115,20.767498,147.27158,42.137939,66.652031,32.34,0.49991596,5.4594316,3.0519078,8.3485212,288.64413,405.16757,13.566921,0,0,5.6825762,237.0005,12.949531,19.249496,272.392,813,30,108,0.079888955,0.038619395,0.0,0,0,1 861,O=C(Nc1c(cccc1C)C)CN(CC)CC,Lidocaine,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,42.311447,1,0,0,1,2,0,6,0,39,1,3,17,13,52.720222,1.3518006,0,0,14,0,0,22,0,2,1,0,0,2.4114521,-2.638787,-0.193152,0.17140599,2.553647,-2.7286034,-0.13189335,0.20953062,2.5095632,-2.3616292,-0.007903073,0.33151284,2.8260961,27.648554,5,0.29411766,6,39,1,17,6,6,0.35294119,32,0,12.836499,11.208833,9.8533716,10.552042,8.0789175,6.1645913,4.5117841,5.4603257,0,0,0.651546,9,0,-0.84753388,-0.30794427,-0.060285602,2.4990261,-1.0097452,-0.22488363,-0.019197753,2.5536273,-0.52082026,-0.10768726,0.027502114,2.7694297,15.058824,7.4380164,4.6390533,11.85678,5.7617188,3.5470369,4.0185547,3,1,1,0,2.2219999,-2.4602201,7.1550646,0,1,6,1,1,5,0,2.665,-2.665,1.306141,-1.306141,0.18323134,0.24853431,74.945724,34.519257,0,8.6190128,12.949531,0,0,68.297081,74.260063,0,0,0,13.566921,0.13689101,0.90722638,0.5439052,0.04769953,0.092773594,0.4560948,0.045074068,260.64114,156.26096,13.703812,26.653343,131.03352,12.949531,0.44444445,0.80000001,2.665,-2.665,0.21350844,0.30393997,0.73946828,0.191043,0.04769953,0.26053172,0.80895698,0.2128322,212.44516,54.885601,13.703812,74.849327,232.40889,61.145519,5,0,1,0.21350844,0.30393997,1,2.58374,0,26.393848,23.862217,55.318733,6.37115,0,0,52.929554,0,136.06081,7.2333698,23.862217,3.1243138,0,6.37115,20.767498,52.929554,60.577518,133.30406,32.34,0.52255934,5.0874629,3.0146227,7.87187,287.29449,359.67221,13.566921,0,0,5.6825762,237.07443,12.949531,19.249496,234.343,556,23,78,0.1400381,0.0085164364,0.0,0,0,0 862,O=C(Nc1c(cccc1C)C)[C@H](N(CCC)CC)CC,Etidocaine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.592205,0,0,1,2,2,0,6,0,48,1,3,20,16,61.985394,1.2913624,0,0,17,0,0,28,0,2,1,0,0,2.6362426,-2.70908,-0.17598566,0.15738983,2.6476793,-2.7803922,-0.11309246,0.202822,2.6333888,-2.439311,-0.0069295992,0.32550392,2.9114509,34.207794,7,0.34999999,6,48,1,20,8,8,0.40000001,41,0,15.120955,13.49329,12.137828,12.836499,9.5444422,7.6570392,6.0622606,7.0007658,1,0,0.63845193,10,0,-0.84512806,-0.28510147,-0.067045391,2.7038987,-1.0099503,-0.21212612,-0.021813629,2.7450957,-0.52467501,-0.1042434,0.025971536,2.9578986,18.049999,9.1065092,5.0578513,14.768555,7.3668408,4.0577221,5.4398794,3,1,1,0,3.9119999,-3.1909699,8.5330629,0,1,6,1,1,7,0,2.665,-2.665,1.4494053,-1.4494053,0.16729087,0.22380595,104.80343,20.207504,0,8.6190128,12.949531,0,0,85.699707,93.007744,0,0,0,13.566921,0.13689101,0.92137444,0.56760037,0.040425327,0.078625575,0.43239966,0.038200248,312.3374,192.41127,13.703812,26.653343,146.57948,12.949531,0.5,1,2.665,-2.665,0.21350844,0.30393997,0.80883557,0.16190885,0.040425327,0.1911644,0.83809114,0.15073909,274.18777,54.885601,13.703812,64.802963,284.10513,51.099155,5,0,1,0.21350844,0.30393997,0.44999999,3.75244,0,26.393848,27.844185,36.879158,6.37115,0,0,52.929554,37.736813,169.38683,8.6162701,23.862217,3.1243138,0,10.353119,20.767498,90.666367,42.137939,166.63008,32.34,0.4689956,5.321928,3.0993328,8.3688154,338.99075,432.95975,13.566921,0,0,5.6825762,284.49991,12.949531,19.249496,276.42398,830,30,92,0.16045417,0.077573463,0.0,0,0,0 863,O=C(Nc1cc(Nc2nc(ccn2)-c2cccnc2)c(cc1)C)c1ccc(cc1)CN1CCN(CC1)C,Imatinib,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,80.212585,0,0,3,4,6,0,24,0,68,2,8,37,27,99.834457,1.4681537,0,0,29,0,0,31,0,7,1,0,0,1.0305229,-2.7714188,-0.61689687,0.65274715,2.6593385,-2.8709311,-0.52280885,0.72173274,2.5923855,-2.4837189,-0.44306645,0.8058908,2.938154,44.087418,7,0.17073171,24,72,1,41,2,8,0.19512194,47,0,25.614309,21.185404,17.541088,19.924074,18.03001,12.456874,7.7789798,10.47633,0,0,0.70752835,22,0,-0.85950398,-0.37506926,0.080240354,2.6999407,-0.9932155,-0.30148888,0.16047488,2.7764239,-0.51473743,-0.21065211,0.18801212,2.983006,28.525877,14.0625,8.2555046,20.648199,10.080989,5.8769217,5.6257906,8,2,1,0,2.8269999,-5.6954799,14.518091,0,1,30,0,5,9,3,6.9850001,-6.9850001,2.6705852,-2.6705852,0.095979288,0.12060799,202.26173,62.14957,8.6190128,8.6190128,15.681574,12.949531,0,132.18777,36.764713,0,0,11.502043,19.249496,0.13689101,0.88332278,0.39175174,0.060551144,0.11667721,0.60824829,0.056126069,450.60181,199.84091,30.888432,59.519535,310.28043,28.631105,0.5,1,6.9850001,-6.9850001,0.10307802,0.11596278,0.66153657,0.30944511,0.060551144,0.33846346,0.69055492,0.27791229,337.46393,157.85455,30.888432,172.65742,352.26678,141.769,11,0,5,0.10307802,0.11596278,1,4.85672,0,97.885498,0,73.758316,33.418941,32.897186,0,234.01724,0,59.178181,14.70989,23.862217,56.605217,0,9.5567245,49.376411,246.5145,79.017097,66.223206,86.279999,0.32703882,6.3575521,4.1789112,10.086219,510.12134,697.66107,30.614649,0,0,11.365152,412.72171,28.631105,41.979801,493.61499,5324,56,194,0.80187899,0.83215219,0.8,3,4,1 864,O=C(Nc1cc2Cc3c(-c2cc1)cccc3)C,2-acetylaminofluorene (2-AAF),,,,,,,,,,,1,LiuZ_Pfizer,,,,,,,,,,,,1/1,LiuZ_Pfizer,Positive,1,36.97031,0,0,1,1,1,0,12,0,30,1,2,17,14,40.497643,1.3499215,0,0,15,0,0,13,0,1,1,0,0,1.6247705,-2.3251204,-0.56713295,0.58298373,2.4090192,-2.3529167,-0.48686785,0.69207925,2.5636709,-2.0105481,-0.38870451,0.73544037,2.7421525,15.829691,1,0.052631579,12,32,1,19,2,2,0.10526316,19,0,11.828063,9.6568069,8.748559,10.120955,8.2371836,5.726615,5.022491,6.8433366,0,0,0.69620878,9,0,-0.81406748,-0.41332725,0.067256287,2.4603903,-0.99738771,-0.27289405,0.13162665,2.6194658,-0.47090504,-0.20288292,0.18471625,2.7801504,12.055402,4.9382715,2.4197531,8.0929604,3.2236571,1.5444708,1.5346428,2,1,1,0,3.27,-4.49159,6.8156853,0,1,15,1,3,1,0,2.454,-2.4549999,1.0554149,-1.0554149,0.21047148,0.30922088,46.774158,29.857702,0,8.6190128,12.949531,0,0,42.04528,61.274521,0,0,0,13.566921,0.13689101,0.87616003,0.54372936,0.063672319,0.12384,0.45627066,0.060167685,188.57068,117.02361,13.703812,26.653343,98.200401,12.949531,0.44444445,0.80000001,2.454,-2.4549999,0.23186634,0.23217922,0.79568422,0.48277706,0.063672319,0.20431581,0.51722294,0.14064349,171.25035,103.90522,13.703812,43.973671,111.31879,30.269857,5,0,3,0.23186634,0.23217922,1,3.2161701,0,23.269535,23.862217,0,6.37115,18.868406,0,129.87344,0,36.082764,6.8987699,23.862217,0,0,6.37115,27.138649,142.3707,5.2587838,33.326015,29.1,0.56150466,5.2479277,2.9580913,7.8567066,215.22401,320.70123,13.566921,0,0,5.6825762,171.41011,12.949531,19.249496,223.27499,513,25,92,0.26667109,0.053945232,0.0,0,0,1 865,O=C(Nc1cc2NCC(c2cc1)(C)C)c1cccnc1NCc1ccncc1,Motesanib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.358238,0,0,2,3,3,0,18,0,51,3,6,28,20,75.53463,1.4810712,0,0,22,0,0,23,0,5,1,0,0,1.2700157,-2.6060774,-0.61562479,0.65511513,2.6509674,-2.6197083,-0.53799868,0.72166532,2.6962786,-2.3502507,-0.44684806,0.80668068,2.9376979,30.721762,5,0.16129032,18,54,1,31,4,6,0.19354838,35,0,19.562267,15.990392,13.187716,15.026733,13.526807,9.3039341,6.3944993,8.4082146,0,0,0.7135464,15,0,-0.83142537,-0.39743838,0.094475858,2.65892,-0.99558091,-0.30292159,0.16591202,2.7593133,-0.51889712,-0.2197206,0.20125771,2.951591,21.240376,9.4276857,5.2016006,15.1886,6.6510735,3.6344519,3.6078749,6,3,1,0,2.549,-3.0980799,10.94143,0,1,22,1,4,5,0,5.4330001,-5.4330001,2.090915,-2.090915,0.12403889,0.15400395,132.67535,44.8624,28.428589,8.6190128,0,12.949531,0,77.946503,49.750259,0,0,5.6825762,19.523279,0.13689101,0.89938295,0.40212771,0.066590779,0.10061706,0.59787232,0.03402628,342.28214,153.03951,25.342747,38.292278,227.5349,12.949531,0.46666667,0.875,5.4330001,-5.4330001,0.10012884,0.15994847,0.73270792,0.30360463,0.066590779,0.26729208,0.69639534,0.20070131,278.84988,115.54415,25.342747,101.72453,265.03024,76.381783,8,0,4,0.10012884,0.15994847,0.60714287,4.3105001,0,92.862091,0,18.439579,33.418941,0,0,175.14536,0,92.933022,11.19166,23.862217,33.57106,0,9.5567245,61.873669,193.58495,23.698362,66.652031,78.940002,0.39893496,5.9541965,3.6802208,9.302968,380.5744,523.38574,24.932074,0,0,17.047728,290.99863,24.140093,41.979801,373.45999,2248,43,150,0.059338272,0.48216301,0.1,0,1,0 866,O=C(Nc1ccccc1C)[C@H](NCCC)C,Prilocaine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.217861,1,0,0,1,2,0,6,0,36,2,4,16,12,49.573021,1.3770283,0,0,13,0,0,20,0,2,1,0,0,2.2914886,-2.6156371,-0.47358856,0.48156524,2.5622416,-2.7650421,-0.42290178,0.57351011,2.548954,-2.3484721,-0.32202327,0.6310215,2.8267851,24.142139,5,0.3125,6,36,1,16,7,6,0.375,29,0,11.966255,10.209213,8.8009653,9.552042,7.6470656,5.7468352,4.4004827,5.3449707,1,0,0.6603657,10,0,-0.83497441,-0.34308359,0.040839471,2.4388764,-1.1537118,-0.26861998,0.11707816,2.4801219,-0.52274626,-0.18970028,0.13653745,2.7054648,14.0625,7.3499999,4.8166351,10.89325,5.5880861,3.6107929,3.8045259,3,2,1,0,2.3929999,-2.3705699,6.6991844,0,1,6,1,1,5,0,2.7609999,-2.7609999,1.3344941,-1.3344941,0.18133947,0.24326104,62.14957,24.472891,8.6190128,8.6190128,12.949531,0,0,73.85244,55.51239,0,0,0,13.566921,0.27378201,0.89696681,0.55075759,0.053230289,0.1030332,0.44924244,0.049802911,233.22531,143.20554,13.840703,26.790234,116.81002,12.949531,0.5,1,2.7609999,-2.7609999,0.20608476,0.32596886,0.76783484,0.25024986,0.053230289,0.23216514,0.74975014,0.17893484,199.649,65.068855,13.840703,60.366547,194.94669,46.525841,5,0,1,0.20608476,0.32596886,0.5,2.32162,18.01075,23.269535,27.844185,18.439579,3.185575,0,0,70.572739,18.868406,102.73479,6.7564402,23.862217,0,18.01075,7.1675434,20.767498,89.441139,23.698362,99.978043,41.130001,0.54356444,5,3.069452,7.6786318,260.01553,333.62726,13.566921,0,0,5.6825762,203.17497,12.949531,24.932074,220.31599,488,20,72,0.068325996,0.16532438,0.0,0,0,0 867,O=C([C@@H]1CCc2[nH]cnc2C1)c1c2c(n(c1)C)cccc2,Ramosetron,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,45.357479,0,0,1,1,3,0,14,0,38,2,5,21,15,55.692623,1.4655952,0,0,17,0,0,17,0,3,1,0,0,1.4371415,-2.6267421,-0.53625971,0.60947859,2.6624706,-2.613292,-0.4365502,0.70119888,2.6852167,-2.391521,-0.38227251,0.7790274,2.9072726,23.50252,2,0.083333336,15,41,1,24,2,2,0.083333336,25,0,14.396976,11.965447,10.162772,11.405413,10.237184,7.3319283,5.1783037,6.5244045,1,0,0.71825308,10,0,-0.87173063,-0.38016757,0.057074938,2.6706507,-0.8136512,-0.28503594,0.13649221,2.7443767,-0.51703024,-0.19409007,0.1798899,2.946794,14.583333,5.8938775,2.592,10.272976,4.0724421,1.7644745,1.9921951,4,1,1,0,2.2160001,-2.75525,8.23421,0,1,20,1,4,3,0,2.6070001,-2.6070001,1.4870517,-1.4870517,0.11337485,0.23468554,109.15596,49.263409,4.2653861,17.077532,0,0,0,29.65753,36.764713,0,0,5.6825762,13.566921,0.13689101,0.92700106,0.32311004,0.072998911,0.072998911,0.67688996,0,246.18452,85.808632,19.386389,19.386389,179.76228,0,0.5,1,2.6070001,-2.6070001,0.22823168,0.21864212,0.68742365,0.37889192,0.16076672,0.31257635,0.62110811,0.15180963,182.55974,100.62267,42.694965,83.011185,164.94824,40.316223,5,1,4,0.22823168,0.21864212,0.5714286,3.2483399,0,24.372232,16.78553,0,36.972084,37.736813,0,109.28973,18.868406,32.897186,8.1633196,23.862217,18.684622,21.196325,8.69907,4.7171016,161.17784,5.6876111,32.897186,50.68,0.49641782,5.5849624,3.1145911,8.4910297,265.57092,388.92001,13.566921,0,0,0,191.5827,33.249039,24.932074,279.34299,894,34,118,0.051331844,0.31215683,0.1,0,0,0 868,O=C([C@H](CN1CCCCC1)C)c1ccc(cc1)CC,Eperisone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,48.491825,0,0,1,2,2,0,6,0,44,0,2,19,16,54.631718,1.24163,0,0,17,0,0,25,0,1,1,0,0,1.7391019,-2.7887344,-0.40327996,0.36882463,2.705837,-2.8064835,-0.31911078,0.43923748,2.7454405,-2.5178068,-0.21233621,0.52198517,2.9714077,30.268175,5,0.25,6,45,1,20,4,5,0.25,38,0,13.664926,12.19196,11.336499,12.087576,9.2027082,7.5591087,6.406301,7.4006133,1,0,0.64401215,12,0,-0.85552257,-0.35615629,-0.015129614,2.6846161,-0.9534443,-0.26360527,0.073399968,2.7287672,-0.52539146,-0.17189959,0.10289025,2.9304979,15.39,7.6952662,4.5,12.825631,6.3436584,3.6782229,4.2821798,2,0,1,0,3.7149999,-3.41466,8.0423698,0,1,12,1,2,7,0,2.1240001,-2.1240001,1.1380053,-1.1380053,0.14688987,0.26506922,104.97397,17.061544,0,8.458519,0,0,0,54.697128,95.216286,0,0,0,13.566921,0,0.95384997,0.55610406,0.046150014,0.046150014,0.44389597,0,280.40744,163.48033,13.566921,13.566921,130.49403,0,0.5,1,2.1240001,-2.1240001,0.19915254,0.38135594,0.79044968,0.22041063,0.046150014,0.20955029,0.77958935,0.16340028,232.37195,64.795074,13.566921,61.602413,229.17929,48.035492,6,1,2,0.19915254,0.38135594,1,3.5536699,0,8.8119249,0,55.318733,34.644161,18.868406,0,70.572739,56.605217,66.652031,7.9605498,23.862217,3.1243138,4.4107962,6.37115,0,146.04636,61.006344,66.652031,20.309999,0.5023343,5.321928,3.2893689,8.1690416,293.97437,402.77655,13.566921,0,0,0,252.80899,8.458519,13.566921,259.39301,782,26,92,0.057652075,0.23439297,0.0,0,0,1 869,O=C([C@H](O)c1ccccc1)c1ccccc1,Benzoin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.245518,1,1,0,0,2,0,12,0,28,1,3,16,13,36.283421,1.2958364,0,0,14,0,0,12,0,0,2,0,0,1.8508394,-2.3384678,-0.647946,0.69775057,2.3955355,-2.3085654,-0.53807992,0.80591482,2.4450748,-2.0666766,-0.49986199,0.85431087,2.6622219,14.076484,3,0.17647059,12,29,1,17,3,3,0.17647059,16,0,11.380469,8.706315,7.850853,9.3804693,7.7876935,5.1110406,4.6487174,6.6329932,1,0,0.7018708,9,0,-0.76373047,-0.38932344,0.079958297,2.3171222,-0.78946966,-0.26386139,0.16445385,2.4200683,-0.48173848,-0.21605732,0.19305076,2.6031394,12.456747,6.0743804,3.25,8.4477739,4.0011735,2.0941439,2.1125631,2,1,1,0,2.848,-3.2551501,6.4121938,0,1,12,1,2,3,0,2.8940001,-2.8940001,1.2619874,-1.2619874,0.16705911,0.30051982,2.2085397,46.919247,4.9049287,8.458519,10.324173,0,0,2.2085397,122.54904,0,0,0,13.566921,7.7675405,0.85537893,0.66736901,0.097458817,0.14462109,0.33263102,0.047162272,187.24881,146.09204,21.334461,31.658634,72.815407,10.324173,0.44444445,0.80000001,2.8940001,-2.8940001,0.16758811,0.2349689,0.7943328,0.66736901,0.097458817,0.2056672,0.33263102,0.10820838,173.88536,146.09204,21.334461,45.022083,72.815407,23.68762,5,1,2,0.16758811,0.2349689,1,2.6984,25.385227,5.6876111,0,0,30.233366,0,0,176.43184,6.4686494,0,6.2285299,23.862217,25.385227,0,12.839799,0,176.43184,5.6876111,0,37.299999,0.56510133,5.0874629,2.9087234,7.6952562,218.90744,302.40323,13.566921,0,0,0,170.96054,8.458519,27.133842,212.248,448,22,78,0.14718325,0.029716175,0.0,0,0,0 870,O=C([O-])C[N+](C)(C)C,Betaine,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,-1,0,Chen,0/6,Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Negative,0,18.838722,1,1,0,0,0,2,0,1,19,0,0,8,4,29.047234,1.5288018,0,0,5,0,0,11,0,1,2,0,0,3.4196143,-2.7039549,-0.076042466,0.087944016,2.6362829,-2.8613849,-0.063704804,0.123,2.4850347,-2.4846385,0.073878802,0.1057,2.8427622,16.581278,2,0.2857143,0,18,1,7,4,2,0.2857143,17,0,6.7844572,5.4708171,4.2071066,4.2844572,3.4165022,2.4196703,0.35355338,0.40824831,0,0,0.71105015,4,0,-0.89109915,-0.28420174,-0.072055988,2.2505739,-1.489779,-0.32661477,-0.037,2.1304183,-0.60948515,-0.14971174,-0.054299999,2.4265988,8,2.52,7.1999998,7.054143,2.1768301,6.10812,1.9194587,3,0,1,0,-0.528,0.38565999,3.061702,0,1,0,1,0,2,0,2.812,-2.812,1.4159551,-1.4159551,0.085097514,0.38427204,0,131.34381,13.192325,0,0,0,0,0,0,0,0,0,0,27.133842,0.84194183,0.15805817,0.15805817,0.15805817,0.84194183,0,144.53613,27.133842,27.133842,27.133842,144.53613,0,0.5,1,2.812,-2.812,0.32219061,0.3598862,0.27331072,0.15805817,0.15805817,0.72668928,0.84194183,0.56863111,46.919247,27.133842,27.133842,124.75073,144.53613,97.61689,2,0,0,0.32219061,0.3598862,1,-1.5575,42.683342,1.4640081,23.862217,18.439579,0,98.691559,0,0,0,0,2.7906401,66.545563,0,0,0,0,0,19.903585,98.691559,40.130001,0.75787848,3.8073549,1.9505627,5.6538725,171.66998,164.75349,27.133842,27.133842,0,0,121.99789,14.708499,27.133842,117.14799,66,5,34,0.29746568,0.00094614882,0.0,0,0,0 871,O=C(c1cccc(CC(=O)N)c1N)c1ccccc1,Nepafenac,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.539101,1,0,0,2,2,0,12,0,33,2,4,19,13,50.558678,1.5320811,0,0,15,0,0,14,0,2,2,0,0,1.9466133,-2.3504555,-0.60685289,0.61624634,2.3713603,-2.5508549,-0.54301929,0.71663499,2.4051828,-2.0551074,-0.42266122,0.75677788,2.6670091,15.900898,4,0.2,12,34,2,20,2,4,0.2,20,0,13.828063,10.297106,8.3259087,9.828063,9.0922241,5.8474059,4.8618073,6.7828231,0,0,0.72897333,10,0,-0.82252616,-0.42078313,0.077786431,2.4088104,-1.3703864,-0.285501,0.14828452,2.490216,-0.45762461,-0.22210054,0.20780925,2.7104592,15.39,7.1358023,3.9861591,9.9103127,4.470336,2.4436636,2.3317068,4,4,1,0,1.776,-3.4921601,7.4094658,1,1,12,1,2,4,0,4.1830001,-4.184,1.7033393,-1.7033393,0.13080129,0.21696456,19.647402,42.824402,17.238026,25.696545,12.949531,0,0,14.463444,85.784325,0,0,0,27.133842,13.302238,0.79390961,0.54309756,0.1560999,0.20609042,0.45690247,0.049990516,205.65414,140.68385,40.436081,53.385612,118.3559,12.949531,0.5,1,4.1830001,-4.184,0.13602677,0.21510516,0.59457386,0.54309756,0.1560999,0.40542617,0.45690247,0.24932626,154.01826,140.68385,40.436081,105.0215,118.3559,64.585419,5,1,2,0.13602677,0.21510516,1,1.52757,65.794373,10.946395,23.862217,0,33.418941,18.868406,0,141.14548,0,2.7567475,7.36273,47.724434,0,0,9.5567245,35.653934,192.91107,10.946395,0,86.18,0.5023343,5.321928,3.0760338,8.2047758,259.03976,348.8317,27.133842,0,0,35.484978,155.60162,21.408051,62.61882,254.289,710,28,94,0.062490534,0.081299029,0.0,0,0,0 872,O=C/1C=C2N(C[C@H](O)C2=C\C\1=N\NC(=O)N)C,Carbazochrome,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,32.407516,0,0,1,2,4,0,0,0,29,3,7,17,7,51.88773,1.7892321,0,0,10,0,0,12,0,4,3,0,0,1.9527159,-2.4694784,-0.53994292,0.55342531,2.6050813,-2.5946658,-0.44970909,0.55305517,2.5348616,-2.2111306,-0.3376728,0.73282653,2.8804874,17.014484,1,0.055555556,0,30,5,18,3,2,0.11111111,25,0,12.576985,9.1746454,5.9391575,6.585422,7.9860711,4.9910078,2.351624,3.0412414,1,0,0.82318091,9,0,-0.83651876,-0.441273,0.091697872,2.4366746,-1.3708475,-0.42428946,0.067504935,2.3945935,-0.51676321,-0.21449351,0.1921525,2.7122357,13.432098,5.3254437,2.8797061,9.5380573,3.6926596,1.9590474,2.0718117,7,4,1,0,-1.191,-1.65952,5.8311839,0,1,11,1,2,1,0,4.7480001,-4.7480001,1.9680794,-1.9680794,0.16955644,0.19605012,55.682251,17.701086,6.6995511,25.857038,18.782692,0,17.440542,35.493591,0,0,9.4210396,17.442276,13.566921,14.418659,0.64882106,0.38856041,0.19538388,0.35117894,0.61143959,0.15579507,150.85455,90.342491,45.427856,81.651093,142.16316,36.223236,0.44444445,0.80000001,4.7480001,-4.7480001,0.14532435,0.17649537,0.29049182,0.35081834,0.2359035,0.70950818,0.64918166,0.47360471,67.540985,81.567245,54.848896,164.96466,150.9384,110.11577,5,1,2,0.14532435,0.17649537,1,-1.29,76.170639,16.398628,30.330866,18.439579,0,55.502518,0,35.286369,0,23.862217,5.9963899,47.724434,45.172546,17.888229,12.410972,32.897186,35.286369,31.713892,32.897186,108.02,0.54234898,5.1699252,2.9473958,7.869832,232.50565,286.97336,36.554882,0,0,27.163528,103.18256,32.598614,77.285332,236.231,518,25,88,0.055755131,0.030078016,0.0,0,0,0 873,O=C/1CC2CCC3C4CC[C@@](O)(C)[C@]4(CCC3[C@]2(C\C\1=C\O)C)C,Oxymetholone,,,1,Fourches,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,1,1,Chen,4/5,Zhu Fourches liuR LiuZ_SIDER Chen,Positive,1,60.703377,0,0,2,2,3,0,0,0,56,3,6,24,20,68.218323,1.2181844,0,0,21,0,0,32,0,0,3,0,0,1.6356827,-2.978044,-0.44226053,0.50185353,2.98242,-2.9026639,-0.42202562,0.51945436,3.0563936,-2.7245314,-0.32272428,0.61676419,3.2347453,35.940624,0,0,0,59,2,27,4,0,0,57,0,17.328062,15.346281,14.043606,14.328063,11.227129,9.8163052,9.1303759,9.4426718,7,4,0.68745315,10,0,-0.80552679,-0.36984321,0.00018439646,3.3786492,-0.88373423,-0.30927747,0.054402743,3.4600818,-0.54207569,-0.21464486,0.10536677,3.6007712,17.415638,5.4972839,2.2642014,16.191078,5.0938644,2.093056,3.436465,3,2,1,0,3.415,-4.5627398,9.3534479,0,1,21,1,4,0,0,1.974,-1.974,1.6233587,-1.6233587,0.13338049,0.23919414,153.11093,4.2653861,0,8.458519,20.648346,0,0,79.656868,37.495354,0,0,0,13.566921,15.535081,0.85048163,0.43954849,0.087462366,0.14951834,0.56045151,0.062055979,282.98706,146.25423,29.102001,49.750347,186.48318,20.648346,0.5,1,1.974,-1.974,0.25075987,0.34447822,0.82506067,0.14971393,0.087462366,0.17493935,0.85028607,0.087476984,274.52853,49.815426,29.102001,58.208866,282.922,29.106865,5,1,4,0.25075987,0.34447822,0.125,4.401,25.385227,5.6876111,23.862217,25.385227,17.643185,3.185575,0,19.701038,150.94725,99.978043,9.3452597,23.862217,25.385227,43.028412,3.185575,0,170.64828,5.6876111,99.978043,57.529999,0.44886449,5.7548876,3.0825088,8.8982344,332.7374,483.64603,0,0,0,0,247.79448,8.458519,40.700764,332.48398,1160,53,144,0.76708102,0.080518797,0.6,2,0,1 874,O=C/1c2c(C=C\C\1=N\NC(=O)N)cccc2,Naftazone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,30.265137,1,0,0,1,3,0,6,0,25,2,5,16,8,42.758446,1.7103378,0,0,11,0,0,9,0,3,2,0,0,1.8868639,-2.271071,-0.5794149,0.59303403,2.3038979,-2.5717218,-0.4330841,0.74725854,2.3640265,-1.9293149,-0.3995454,0.73710912,2.6470912,11.754863,1,0.05882353,6,26,4,17,2,2,0.11764706,16,0,11.543606,8.3051624,5.9641018,7.1293921,7.6815405,4.6321707,3.2380338,4.6329932,0,0,0.78782016,9,0,-0.79883873,-0.46176687,0.10495824,2.2462301,-1.3708419,-0.34058252,0.19418173,2.3118618,-0.4332439,-0.21740347,0.2430083,2.5679946,12.456747,5.5576558,3.0297265,7.6812253,3.3028333,1.7508705,1.5856129,5,3,1,0,1.136,-2.9758301,5.8451486,0,1,12,1,2,1,0,3.734,-3.734,1.5986066,-1.5986066,0.20874463,0.21933559,2.2085397,25.592316,6.6995511,25.857038,8.458519,0,17.440542,14.463444,61.274521,0,9.4210396,17.442276,13.566921,6.6511192,0.69599843,0.58743912,0.18012755,0.30400157,0.41256088,0.12387402,145.51645,122.81932,37.660316,63.559376,86.256508,25.899061,0.44444445,0.80000001,3.734,-3.734,0.18478844,0.21424745,0.49522138,0.57687575,0.22518794,0.50477862,0.42312422,0.27959067,103.53882,120.61078,47.081356,105.53701,88.46505,58.45565,5,1,2,0.18478844,0.21424745,1,0.92040002,50.785416,13.274315,0,0,30.233366,16.663008,0,88.215919,17.643185,23.862217,5.9960599,47.724434,16.663008,17.888229,6.37115,32.897186,88.215919,30.9175,0,84.550003,0.56510133,5.0874629,2.9298306,7.6852856,209.07582,273.17401,36.554882,0,0,27.163528,99.268044,32.598614,63.71841,215.21199,447,23,80,0.097294725,0.059643783,0.0,0,0,0 875,O=C1/C(=N/NC=2C(=O)N(NC=2C)c2cc(C)c(cc2)C)/C=CC=C1c1cc(ccc1)C(O)=O,Eltrombopag,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,,,,3/3,Zhu LiuR Chen,Positive,1,66.277443,0,0,4,6,5,0,12,0,55,4,9,33,21,87.770882,1.5958343,0,0,25,0,0,22,0,4,4,0,0,1.308632,-2.3903217,-0.5585044,0.60248643,2.4357376,-2.4995265,-0.46624759,0.67060232,2.4767935,-2.0758517,-0.39978668,0.76899177,2.7543857,28.904554,5,0.1388889,12,58,7,36,2,5,0.1388889,39,0,23.697941,18.339888,14.773502,16.999271,15.756927,10.257431,7.8034182,10.647867,0,0,0.75470394,17,0,-0.83957678,-0.44463733,0.06613072,2.6017828,-1.1789761,-0.36083698,0.1317689,2.6528721,-0.48105934,-0.19837758,0.18593824,2.905072,26.074074,11.372781,5.8775511,17.450472,7.5074539,3.8411429,3.9699581,8,3,1,0,6.23,-6.2813601,12.305256,0,1,24,1,4,5,0,5.8130002,-5.8130002,2.6191323,-2.6191323,0.11120253,0.12503734,49.505104,49.353413,13.399102,17.238026,18.782692,27.65803,0,124.14317,61.274521,0,17.171749,0,40.700764,7.7675405,0.77772754,0.58796537,0.11351047,0.22227244,0.41203466,0.10876197,332.08508,251.05774,48.468304,94.909027,175.93637,46.440723,0.47058824,0.8888889,5.8130002,-5.8130002,0.10906589,0.11181834,0.68145144,0.47193685,0.15372589,0.31854853,0.52806312,0.16482265,290.97577,201.51427,65.640053,136.01836,225.47984,70.378296,9,1,4,0.10906589,0.11181834,0.60606062,3.25244,38.778248,21.448606,47.724434,25.385227,36.604515,22.176502,0,179.61742,0,102.73479,12.53337,71.586647,16.663008,64.163475,18.255795,5.9423227,176.43184,21.448606,99.978043,111.1,0.3512581,6.1699252,3.8487618,9.7791605,426.99411,586.28949,36.554882,0,0,18.842079,277.45166,42.816101,82.5308,442.47498,3489,56,176,0.20395036,0.5,0.6,3,2,1 876,O=C1C(=O)NC(=O)NC1=O,Alloxan Hydrate,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,13.781586,0,0,1,2,4,0,0,0,12,2,6,10,0,23.01955,1.9182959,0,0,4,0,0,2,0,2,4,0,0,2.5383091,-2.2455697,-0.54004377,0.46547952,2.4013433,-2.6956666,-0.52490205,0.47816849,1.9475101,-1.9538554,-0.31163144,0.59108782,2.6624517,7.3384142,0,0,0,12,4,10,1,0,0,8,0,7.7236147,4.6329932,2,2.309401,4.6090608,2.3164966,0.5,0.66666669,0,0,1.0523217,5,0,-0.73333418,-0.49926007,0.10289921,1.9145762,-1.1839677,-0.58943295,0.095076457,1.5806141,-0.40514889,-0.24707565,0.18049154,2.154969,8.1000004,2.9387755,1.75,4.7081256,1.5883558,0.89005679,0.74781781,6,2,1,0,-1.908,-0.85913998,2.7783096,0,1,6,1,1,0,0,3.26,-3.26,1.5931786,-1.5931786,0.2069003,0.17343102,0,0,0,17.238026,0,0,51.798122,0,0,0,0,13.566921,40.974545,0,0.1394915,0.44135392,0.44135392,0.8605085,0.55864608,0.41915458,17.238026,54.541466,54.541466,106.33959,69.036148,51.798122,0.40000001,0.66666669,3.26,-3.26,0.21165644,0.17484662,0,0.44135392,0.44135392,1,0.55864608,0.55864608,0,54.541466,54.541466,123.57761,69.036148,69.036148,3,0,1,0.21165644,0.17484662,1,-2.0785,36.0215,21.035135,71.586647,0,0,0,0,0,0,23.862217,2.6688399,95.448868,0,36.0215,0,0,0,21.035135,0,92.339996,0.72192812,4.321928,2.0634208,6.3502398,123.57761,135.00624,54.267685,0,0,11.365152,0,51.798122,65.632835,142.06999,110,13,48,0.21790284,0.0024802703,0.0,0,0,0 877,O=C1C(C)C(=O)c2[nH]cnc2C1C,Oxtriphylline ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,26.31193,0,0,1,1,4,0,5,0,23,2,6,13,6,38.29332,1.6649269,0,0,9,0,0,10,0,2,2,0,0,2.2100117,-2.5173647,-0.4621844,0.38184136,2.6350839,-2.5668652,-0.38742554,0.4232569,2.6114111,-2.2891123,-0.26366037,0.56245059,2.8745956,14.82807,0,0,5,24,2,14,3,0,0,17,0,9.5854216,7.4957609,5.7320509,6.1712084,6.1258979,4.2381301,2.809401,3.1547005,2,2,0.78098631,5,0,-0.83201164,-0.38897669,-0.023898434,2.4258013,-0.84308195,-0.31846175,0.045292974,2.4183953,-0.50915879,-0.20141701,0.12880726,2.6700792,9.5510206,3.2925169,1.3333334,6.7786565,2.2624488,0.89116907,1.1797203,4,1,1,0,-0.41999999,-1.40053,4.7685947,0,1,10,1,2,1,0,1.942,-1.942,1.2656006,-1.2656006,0.1507985,0.27015311,34.123089,27.936478,10.964937,25.536053,0,0,0,18.747677,18.747677,0,0,5.6825762,27.133842,0.13689101,0.80502063,0.41683325,0.19497935,0.19497935,0.58316672,0,136.05591,70.448662,32.953308,32.953308,98.560555,0,0.2,0.25,1.942,-1.942,0.30587023,0.29351184,0.61509782,0.23380955,0.23380955,0.38490221,0.76619047,0.15109266,103.9572,39.515968,39.515968,65.052017,129.49326,25.536053,4,1,2,0.30587023,0.29351184,1,0.91469997,0,28.160751,40.647747,0,33.786507,0,4.4107962,16.78553,0,66.652031,4.5504198,47.724434,16.78553,21.196325,9.9242916,0,16.78553,11.375222,66.652031,62.82,0.64772749,4.8073549,2.1923411,7.1445317,169.00922,228.16148,27.133842,0,0,0,76.63308,41.707558,38.498993,178.19099,211,22,70,0.059808217,0.014320374,0.0,0,0,0 878,O=C1C2C(C3CC[C@](O)(C(=O)CO)[C@]3(C1)C)CCC1=CC(=O)C=C[C@@]12C,Prednisone,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,0,Ekins,,,,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers(NA),Positive,1,58.306618,0,0,2,3,5,0,0,0,52,2,7,26,18,70.363129,1.353137,0,0,21,0,0,26,0,0,5,0,0,1.679027,-2.8775792,-0.5188517,0.46266305,2.960711,-2.85745,-0.45438617,0.5056619,2.9863038,-2.6310694,-0.33862314,0.6547761,3.201113,31.297382,2,0.068965517,0,55,5,29,6,2,0.068965517,50,0,18.905413,15.325914,13.206742,13.905413,12.170505,9.5071964,8.3549891,9.2313471,6,3,0.74657887,12,0,-0.7908724,-0.43649179,0.0043464024,3.2589035,-0.94551867,-0.34605822,-0.0040945639,3.2940702,-0.53678155,-0.2265301,0.16036865,3.4871154,19.322235,6.25,2.4860198,16.250753,5.2180614,2.0646839,3.2614396,5,2,1,0,1.21,-3.25109,9.5342503,0,1,20,1,4,2,0,3.905,-3.9059999,2.1040716,-2.1040716,0.10016918,0.18412909,89.743645,21.326929,23.409813,16.917038,20.648346,0,0,59.31506,51.958797,0,0,0,40.700764,15.535081,0.77357399,0.49332058,0.16561607,0.22642601,0.50667942,0.060809933,262.6713,167.5097,56.235844,76.884186,172.04578,20.648346,0.5,1,3.905,-3.9059999,0.13854033,0.17409115,0.6122151,0.28039333,0.2082113,0.3877849,0.71960664,0.1795736,207.881,95.209091,70.699287,131.67448,244.34639,60.975197,6,1,4,0.13854033,0.17409115,1,1.7658,50.770454,17.062834,71.586647,20.926258,13.232388,3.185575,0,52.929554,94.342026,66.652031,9.4048595,71.586647,50.770454,13.232388,3.185575,0,147.27158,37.98909,66.652031,91.669998,0.42228913,5.8579812,3.1649306,9.1329422,339.55548,480.10196,40.700764,0,0,0,216.17749,25.375559,67.834602,358.43399,1425,59,154,0.085744873,0.063666455,0.0,0,0,1 879,O=C1C2C(C3CC[C@](O)(C(=O)CO)[C@]3(C1)C)CCC1=CC(=O)CC[C@@]12C,Cortisone,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,59.640205,0,0,2,3,5,0,0,0,54,2,7,26,18,72.309685,1.3390682,0,0,21,0,0,28,0,0,5,0,0,1.6785885,-2.8981068,-0.54734284,0.4278276,2.9666691,-2.8692236,-0.47902787,0.40845791,2.997257,-2.6505721,-0.33916762,0.6336413,3.2082095,33.483795,2,0.068965517,0,57,4,29,6,2,0.068965517,53,0,18.905413,15.585427,13.466255,13.905413,12.170505,9.8036194,8.651413,9.2313471,6,3,0.74166101,12,0,-0.79214954,-0.4119018,0.0012982372,3.3032789,-0.94551897,-0.35479799,-0.0071521001,3.3421454,-0.53901529,-0.23383415,0.15684187,3.5276623,19.322235,6.25,2.4860198,16.786806,5.39779,2.1379578,3.4850638,5,2,1,0,0.44600001,-2.8289599,9.5792351,0,1,20,1,4,2,0,3.4820001,-3.4820001,2.0705283,-2.0705283,0.10179197,0.18711206,115.50651,12.796158,23.409813,16.917038,20.648346,0,0,55.761471,39.703896,0,0,0,40.700764,15.535081,0.77451932,0.44489887,0.16492462,0.22548068,0.5551011,0.06055605,264.09488,151.7012,56.235844,76.884186,189.27786,20.648346,0.5,1,3.4820001,-3.4820001,0.14215969,0.19529006,0.64977443,0.20734201,0.17140168,0.35022554,0.79265797,0.17882387,221.55949,70.699287,58.444382,119.41958,270.27979,60.975197,6,1,4,0.14215969,0.19529006,1,1.9898,50.770454,17.062834,71.586647,20.926258,13.232388,3.185575,0,17.643185,132.07884,66.652031,9.4142599,71.586647,50.770454,13.232388,3.185575,0,149.72202,37.98909,66.652031,91.669998,0.42228913,5.8579812,3.1649306,9.1329422,340.97906,486.00369,40.700764,0,0,0,216.17749,25.375559,67.834602,360.44998,1425,59,154,0.085034564,0.063579872,0.0,0,0,0 880,O=C1C=2C(=C(C)C3(CC3)[C@]1(O)C)C(CO)=C(C=2)C,Irofulven,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,40.808273,1,1,0,0,3,0,0,0,36,2,5,18,14,47.700405,1.3250113,0,0,15,0,0,18,0,0,3,0,0,2.0052121,-2.5749333,-0.31716895,0.4381817,2.8877957,-2.6423042,-0.25560734,0.43698955,2.9405026,-2.3296263,-0.13227683,0.65040547,3.1331656,20.635727,1,0.050000001,0,38,4,20,4,1,0.050000001,34,0,13.292529,11.001346,9.6986704,10.292529,8.3650265,6.381969,5.6380105,6.5805693,1,0,0.72621578,7,0,-0.78837627,-0.36941841,-0.053601407,2.7762265,-0.92142624,-0.32487407,-0.025102705,2.8295264,-0.51164496,-0.15944357,0.16994222,3.0339799,13.005,3.7647059,1.3168725,10.720782,3.0656521,1.0626478,1.8258995,3,2,1,0,0.63499999,-2.53215,6.7467947,0,1,13,1,3,1,0,2.9890001,-2.9890001,1.4154019,-1.4154019,0.1489172,0.27581471,57.658558,27.747452,0,8.458519,20.648346,0,0,92.526184,2.2085397,0,0,0,13.566921,15.535081,0.79127151,0.5195592,0.12209797,0.20872848,0.48044083,0.086630501,188.59924,123.83672,29.102001,49.750347,114.51287,20.648346,0.42857143,0.75,2.9890001,-2.9890001,0.16560723,0.22750084,0.69305521,0.27432457,0.12209797,0.30694476,0.7256754,0.18484679,165.18944,65.385147,29.102001,73.160156,172.96445,44.058159,4,1,3,0.16560723,0.22750084,0,1.6655999,50.770454,5.6876111,23.862217,20.926258,0,15.927875,0,17.643185,37.736813,99.978043,6.7866602,23.862217,50.770454,0,15.927875,0,55.379993,26.613869,99.978043,57.529999,0.53921634,5.321928,2.5424385,8.101903,238.34959,339.16364,13.566921,0,0,0,168.752,8.458519,40.700764,246.306,497,39,108,0.18531464,0.025218036,0.0,0,0,0 881,O=C1C=2N3C[C@@H]4N[C@@H]4[C@]3(OC)[C@@H](C=2C(=O)C(N)=C1C)COC(=O)N,Mitomycin,0,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,,,,,,,1/5,Zhu Fourches LiuZ_SIDER LiuR Chen,Negative,0,46.812275,0,0,2,3,5,0,0,0,42,3,8,24,11,73.205681,1.7429924,0,0,15,0,0,18,0,4,5,0,0,1.7416856,-2.5920348,-0.40640131,0.52954853,2.9471834,-2.743439,-0.34874526,0.55410236,2.7673073,-2.3658488,-0.25148889,0.65838438,3.1897633,27.703726,3,0.11111111,0,45,5,27,3,4,0.14814815,40,0,17.386387,13.28942,9.1462641,9.6877165,11.340277,7.6515412,4.0158553,4.6378636,4,0,0.83304352,9,0,-0.80854893,-0.44839543,0.021300489,2.9053423,-1.370351,-0.37296513,0.079989903,2.8126264,-0.52496171,-0.20100664,0.14716044,3.1442647,17.415638,5.75,2.0742857,13.763101,4.4943838,1.6085331,2.5773609,9,5,1,0,-1.529,-1.68453,8.0425758,0,1,16,1,4,3,1,6.2340002,-6.2360001,2.6878994,-2.6878994,0.13323201,0.13373403,75.610725,57.088673,25.857038,17.238026,16.917038,0,19.199511,18.747677,0,0,0,13.566921,36.288715,9.2917662,0.67128378,0.26878345,0.20409304,0.32871619,0.73121655,0.12462316,194.54214,77.895081,59.147404,95.263954,211.91101,36.11655,0.44444445,0.80000001,6.2340002,-6.2360001,0.12512031,0.14432329,0.33921233,0.24104533,0.20409304,0.6607877,0.75895464,0.45669463,98.305801,69.856407,59.147404,191.50029,219.94969,132.35289,5,1,4,0.12512031,0.14432329,0.70833331,-1.6512001,83.805122,21.816172,77.688148,39.365837,4.4107962,47.268513,0,0,0,57.188232,8.0110502,93.586426,3.1243138,22.421547,19.848583,65.794373,0,58.057697,68.709885,146.89,0.44886449,5.7548876,2.9050422,8.9367304,289.80609,401.33795,43.204517,0,0,35.484978,140.84868,38.620304,84.37207,334.332,1115,49,142,0.045595031,0.29009613,0.0,1,0,0 882,O=C1C=C(C)[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C,Metenolone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,56.807789,0,0,2,2,2,0,0,0,52,1,3,22,19,60.777584,1.1687998,0,0,20,0,0,30,0,0,2,0,0,1.6592634,-2.9638085,-0.49935541,0.41277915,2.9660754,-2.8870502,-0.43219832,0.47990504,3.0419724,-2.7090364,-0.32296112,0.60853797,3.2194819,33.754211,0,0,0,55,2,25,3,0,0,53,0,15.698306,14.269311,13.413849,13.698306,10.369881,9.2676373,8.8053141,9.2151804,7,0,0.67109293,10,0,-0.80410087,-0.37009776,0.009619195,3.3177044,-0.8836776,-0.30550653,-0.007009293,3.4020054,-0.54047078,-0.22425,0.12062572,3.543788,15.5232,4.9970255,1.9771072,14.331991,4.5952134,1.8128842,2.993571,2,1,1,0,3.427,-4.97929,8.7555332,0,1,20,1,4,0,0,1.6619999,-1.6619999,1.3111079,-1.3111079,0.16001739,0.29840311,123.86674,13.4357,0,8.458519,10.324173,0,0,83.210464,39.703896,0,0,0,13.566921,7.7675405,0.89458853,0.48029473,0.071035795,0.10541144,0.51970524,0.034375645,268.67532,144.24881,21.334461,31.658634,156.08513,10.324173,0.5,1,1.6619999,-1.6619999,0.29783395,0.40914559,0.84273964,0.11919367,0.078389406,0.15726034,0.88080633,0.078870945,253.10332,35.797905,23.543001,47.230621,264.53604,23.68762,5,1,4,0.29783395,0.40914559,0,4.1251998,25.385227,5.6876111,30.330866,0,17.643185,3.185575,0,17.643185,132.07884,99.978043,8.7263803,23.862217,25.385227,17.643185,9.6542244,0,149.72202,5.6876111,99.978043,37.299999,0.47938794,5.643856,2.9478116,8.6529284,300.33395,450.69464,13.566921,0,0,0,234.19452,8.458519,27.133842,302.45801,895,48,132,0.18124719,0.08929383,0.5,0,0,0 883,O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C=C1)C)C(=O)C[C@]1([C@H]3C[C@H](C)[C@]1(O)C(=O)CO)C,Meprednisone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,61.400204,0,0,2,3,5,0,0,0,55,2,7,27,19,73.651711,1.3391221,0,0,22,0,0,28,0,0,5,0,0,1.7107785,-2.8774559,-0.51404089,0.46253249,2.971859,-2.8591824,-0.44195655,0.49876115,2.9898612,-2.631074,-0.33832428,0.65458924,3.2112892,33.483795,2,0.06666667,0,58,5,30,6,2,0.06666667,53,0,19.775656,16.196157,14.076985,14.775657,12.591225,9.9279165,8.7757101,9.6520672,7,0,0.7382319,12,0,-0.79164737,-0.43047336,0.0043449053,3.3128746,-0.94785362,-0.32630837,-0.0040974705,3.3441889,-0.53777969,-0.22295812,0.16035317,3.5395648,20.280001,6.5,2.5258896,17.172035,5.4667535,2.1137242,3.4768624,5,2,1,0,1.568,-3.4528601,9.9799242,0,1,20,1,4,2,0,3.905,-3.9059999,2.1512554,-2.1512554,0.097977787,0.18009052,98.274422,21.326929,23.409813,16.917038,20.648346,0,0,50.613747,70.706474,0,0,0,40.700764,15.535081,0.78531921,0.495783,0.15702519,0.21468078,0.50421697,0.057655584,281.24841,177.55606,56.235844,76.884186,180.57655,20.648346,0.5,1,3.905,-3.9059999,0.13854033,0.17409115,0.63233036,0.26584873,0.19741091,0.36766961,0.7341513,0.17025872,226.45813,95.209091,70.699287,131.67448,262.92352,60.975197,6,1,4,0.13854033,0.17409115,0.2962963,2.0118001,50.770454,17.062834,71.586647,20.926258,17.643185,3.185575,0,52.929554,75.473625,99.978043,9.85956,71.586647,50.770454,17.643185,3.185575,0,128.40317,37.98909,99.978043,91.669998,0.41024774,5.9068904,3.1698639,9.2484779,358.1326,504.53116,40.700764,0,0,0,231.98598,25.375559,67.834602,372.461,1556,63,160,0.11008772,0.14582655,0.0,0,0,0 884,O=C1CCC2=C3C(C4CC[C@@](O)(C#CC)[C@]4(CC3c3ccc(N(C)C)cc3)C)CCC2=C1,Mifepristone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,77.081757,0,0,2,2,2,0,6,0,67,1,3,32,28,84.021622,1.2540541,0,0,29,0,0,35,0,1,2,0,0,1.4614022,-2.8461833,-0.506634,0.42282581,2.9213312,-2.775259,-0.44482028,0.53308493,2.9863906,-2.5892875,-0.29113302,0.65531844,3.1693659,41.200245,3,0.083333336,6,71,3,36,4,3,0.083333336,61,1,22.672998,19.871225,18.56855,20.095648,15.270805,12.175028,10.629263,12.705421,5,3,0.67214489,12,0,-0.84314495,-0.39644355,-0.019135743,3.2988427,-0.98072624,-0.30693892,0.071928188,3.3955221,-0.5359742,-0.18720013,0.14600058,3.5491502,23.728395,8.8966837,3.881618,19.052362,7.0899425,3.0769618,4.2212548,3,1,1,1,4.572,-6.0530601,12.81061,0,1,27,0,5,3,2,3.9200001,-3.9200001,1.8096825,-1.8096825,0.11681993,0.20775965,139.09706,21.326929,0,8.458519,10.324173,0,0,160.82327,61.274521,15.808495,0,0,13.566921,7.7675405,0.9277938,0.59126985,0.048659109,0.072206229,0.40873015,0.023547117,406.78879,259.24075,21.334461,31.658634,179.20668,10.324173,0.5,1,3.9200001,-3.9200001,0.12627551,0.21377552,0.79746014,0.28067249,0.053696293,0.20253985,0.71932751,0.14884354,349.64435,123.06013,23.543001,88.80307,315.3873,65.260071,6,1,5,0.12627551,0.21377552,0.28125,5.406508,28.509541,5.6876111,23.862217,34.061146,12.007167,75.351097,4.4107962,88.215919,132.07884,69.408775,12.94318,23.862217,25.385227,11.945906,51.214245,2.7567475,220.29475,5.6876111,132.44641,40.540001,0.36708876,6.1699252,3.3770947,9.7497416,438.44742,639.15381,13.566921,0,0,0,370.09409,8.458519,27.133842,429.604,2590,65,184,0.68744743,0.75114882,0.8,0,0,0 885,O=C1CCC2=C3[C@H]([C@@H]4CC[C@](OC(=O)C)(C(=O)C)[C@]4(C[C@@H]3c3ccc(N(C)C)cc3)C)CCC2=C1,Ulipristal Acetate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,81.779343,0,0,2,3,3,0,6,0,72,0,3,35,27,96.278107,1.337196,0,0,30,0,0,37,0,1,4,0,0,1.5025684,-2.8484902,-0.49717519,0.39052776,2.9380703,-2.7916722,-0.44812921,0.41483676,2.9911273,-2.592556,-0.26148543,0.60675454,3.1830173,47.218658,4,0.1025641,6,76,5,39,4,5,0.12820514,65,0,25.120592,21.648756,19.56855,20.836134,16.570023,13.017918,10.879263,12.588137,5,0,0.69957453,12,0,-0.84314585,-0.40060112,-0.06131712,3.3712888,-0.98072714,-0.29162848,0.02022705,3.4545681,-0.53602725,-0.19757545,0.13340044,3.6158564,26.60092,9.950551,4.3954048,21.462793,7.9750519,3.5057623,4.8904824,5,0,1,1,3.97,-5.7607899,13.636357,0,1,26,0,5,4,3,4.4099998,-4.4099998,2.1302121,-2.1302121,0.12203547,0.14108862,170.6409,21.326929,0,16.917038,0,14.708499,0,160.82327,45.466026,0,0,0,40.700764,2.503756,0.87758487,0.52737385,0.09132465,0.12241511,0.47262615,0.031090463,415.17416,249.4938,43.204517,57.913017,223.59337,14.708499,0.5,1,4.4099998,-4.4099998,0.14943311,0.19002268,0.73891497,0.23951864,0.095993005,0.26108503,0.76048136,0.16509202,349.5712,113.31319,45.413059,123.51598,359.77399,78.102913,6,1,5,0.14943311,0.19002268,0.34285715,5.5430002,3.1243138,19.120686,82.58654,0,12.007167,75.351097,4.4107962,88.215919,132.07884,102.73479,13.621,82.58654,0,11.945906,17.153095,2.7567475,220.29475,19.120686,165.77242,63.68,0.34185782,6.2854023,3.4212282,10.017466,473.08716,679.88324,40.700764,0,0,0,367.88553,34.129295,40.700764,475.629,3241,72,200,0.2159245,0.52065593,0.3,4,3,0 886,O=C1CCC2C3C(C4CC[C@@](O)(C#C)[C@]4(CC3)C)CCC2=C1,Norethisterone,,,,,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/5,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,54.140617,0,0,1,1,2,0,0,0,48,1,3,22,19,57.428204,1.1964209,0,0,20,0,0,26,0,0,2,0,0,1.5802456,-2.9276717,-0.55202597,0.51786423,2.9544325,-2.8517709,-0.51719511,0.50008494,3.0232344,-2.674099,-0.34810695,0.66035074,3.202657,29.381382,0,0,0,51,2,25,3,1,0.039999999,48,1,15.53517,13.476418,12.620955,13.53517,10.483112,8.918313,8.4905825,9.4057617,6,4,0.67995435,11,0,-0.79317242,-0.3964214,0.022538343,3.2179427,-0.88826323,-0.32665971,0.027580697,3.297267,-0.53743935,-0.22488084,0.16802847,3.4460523,15.5232,5.25,2.1111112,13.44,4.5124998,1.8049999,2.7567272,2,1,1,0,3.118,-4.8674998,8.6418648,0,1,21,1,4,1,0,2.039,-2.039,1.3698997,-1.3698997,0.15432285,0.27446368,106.80519,4.2653861,4.2653861,8.458519,10.324173,0,0,73.164093,36.764713,25.854858,0,0,13.566921,7.7675405,0.89129591,0.53948587,0.07325469,0.10870411,0.46051413,0.035449412,259.57816,157.11813,21.334461,31.658634,134.11865,10.324173,0.45454547,0.83333331,2.039,-2.039,0.24276607,0.33349681,0.85466915,0.26597348,0.080838002,0.14533086,0.73402655,0.064492859,248.91109,77.461258,23.543001,42.325691,213.77553,18.782692,6,1,4,0.24276607,0.33349681,0,3.4925079,25.385227,5.6876111,23.862217,17.030573,49.131367,3.185575,0,17.643185,150.94725,33.326015,8.5875797,23.862217,25.385227,17.643185,20.216148,0,168.59042,37.175793,33.326015,37.299999,0.47938794,5.643856,3.0712955,8.6308546,291.23679,438.89124,13.566921,0,0,0,227.94455,8.458519,27.133842,298.42599,941,46,130,0.10085589,0.063607417,0.9,0,0,1 887,O=C1CCC2C3C(C4CC[C@@](O)(C#C)[C@]4(CC3)CC)CCC2=C1,Norgestrel,0,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,4/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,57.234203,0,0,2,2,2,0,0,0,51,1,3,23,20,60.449089,1.1852763,0,0,21,0,0,28,0,0,2,0,0,1.6028736,-2.9325354,-0.54876584,0.51709324,2.9607317,-2.8567803,-0.51699132,0.49812913,3.0298946,-2.6793025,-0.34610218,0.65962428,3.208662,31.567797,1,0.03846154,0,54,2,26,3,2,0.07692308,51,1,16.242277,14.183524,13.328063,14.242276,11.043772,9.4789734,9.0512428,9.9664221,6,4,0.6743778,11,0,-0.79292101,-0.39292154,0.022349192,3.2643919,-0.88834476,-0.32560498,0.027562262,3.345113,-0.53768027,-0.22338207,0.16736116,3.4918394,16.467455,5.7715645,2.2171831,14.352071,4.9970255,1.9100529,3.1181593,2,1,1,0,3.5599999,-5.38272,9.1163626,0,1,21,1,4,2,0,2.039,-2.039,1.4246645,-1.4246645,0.14839073,0.2639066,115.33596,4.2653861,4.2653861,8.458519,10.324173,0,0,81.86541,36.764713,25.854858,0,0,13.566921,7.7675405,0.89736849,0.53755647,0.069162443,0.10263154,0.4624435,0.033469092,276.81024,165.81944,21.334461,31.658634,142.64943,10.324173,0.45454547,0.83333331,2.039,-2.039,0.24276607,0.33349681,0.86278778,0.25111532,0.076322131,0.1372122,0.74888468,0.060890075,266.14319,77.461258,23.543001,42.325691,231.00761,18.782692,6,1,4,0.24276607,0.33349681,0,3.8826079,25.385227,5.6876111,23.862217,17.030573,49.131367,3.185575,0,17.643185,169.81564,33.326015,9.0492802,23.862217,25.385227,17.643185,20.216148,0,187.45883,37.175793,33.326015,37.299999,0.46357921,5.7004399,3.0912051,8.7669983,308.46887,463.3204,13.566921,0,0,0,243.75304,8.458519,27.133842,312.453,1053,49,134,0.11464556,0.063621715,0.8,0,0,1 888,O=C1CCC2C3C(C4CC[C@@](O)(CC)[C@]4(CC3)C)CCC2=C1,Norethandrolone,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,56.807789,0,0,2,2,2,0,0,0,52,1,3,22,19,60.777584,1.1687998,0,0,20,0,0,30,0,0,2,0,0,1.5797708,-2.9344146,-0.46489376,0.3856256,2.9639459,-2.8603599,-0.40791354,0.36187991,3.035742,-2.6798162,-0.31582379,0.58859575,3.2154791,33.754211,1,0.039999999,0,55,2,25,5,1,0.039999999,53,0,15.53517,14.106174,13.250712,13.53517,10.483112,9.4402981,9.0125675,9.4057617,6,4,0.67109293,11,0,-0.80401862,-0.36723217,0.0025851519,3.2846167,-0.88382018,-0.31764755,-0.0092177866,3.3690729,-0.53787994,-0.20960847,0.11171105,3.5092268,15.5232,5.25,2.1111112,14.331991,4.8278461,1.9357574,3.1451206,2,1,1,0,3.767,-4.4778299,8.7800884,0,1,20,1,4,1,0,1.6619999,-1.6619999,1.2995757,-1.2995757,0.16173159,0.29858524,128.13213,4.2653861,0,8.458519,10.324173,0,0,81.86541,39.703896,0,0,0,13.566921,7.7675405,0.89234829,0.48592845,0.072545476,0.10765168,0.51407152,0.035106208,262.42532,142.90376,21.334461,31.658634,151.18021,10.324173,0.45454547,0.83333331,1.6619999,-1.6619999,0.29783395,0.40914559,0.85607618,0.12172682,0.080055371,0.14392383,0.87827319,0.06386847,251.75827,35.797905,23.543001,42.325691,258.28607,18.782692,6,1,4,0.29783395,0.40914559,0,4.2693,25.385227,5.6876111,23.862217,0,17.643185,3.185575,0,17.643185,169.81564,66.652031,8.7333803,23.862217,25.385227,17.643185,3.185575,0,187.45883,5.6876111,66.652031,37.299999,0.47938794,5.643856,3.0712955,8.6308546,294.08395,450.69464,13.566921,0,0,0,227.94455,8.458519,27.133842,302.45801,941,46,130,0.11226314,0.12853248,0.3,0,0,1 889,O=C1CCC2C3CC(C4=CC(=O)C=C[C@@]4(C3CC[C@]12C)C)=C,Exemestane,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,52.807034,0,0,1,1,2,0,0,0,46,0,2,22,18,55.60619,1.2088301,0,0,20,0,0,24,0,0,2,0,0,1.6677493,-2.9009087,-0.5095681,0.47769019,2.9238601,-2.8259344,-0.43265703,0.53733492,2.9931238,-2.6472309,-0.33399874,0.61045682,3.1787531,28.152967,0,0,0,49,5,25,2,0,0,44,0,15.698306,13.523239,12.706742,13.698306,10.359844,8.5292578,8.1210089,9.2051439,5,3,0.68685317,10,0,-0.78661788,-0.38930666,0.0075099119,3.1633697,-0.83789444,-0.28707808,0.077225104,3.2479892,-0.5364213,-0.2063548,0.15553752,3.4043806,15.5232,4.9970255,2.0424616,12.700086,4.0466032,1.6417446,2.3360095,2,0,1,0,3.3929999,-5.0844402,8.6219645,0,1,21,1,4,0,0,2.2750001,-2.276,1.1986547,-1.1986547,0.14933747,0.24762776,89.743645,21.326929,8.458519,8.458519,0,0,0,61.523602,74.260063,0,0,0,27.133842,0,0.90672612,0.5600366,0.093273856,0.093273856,0.43996343,0,263.77127,162.91751,27.133842,27.133842,127.98762,0,0.5,1,2.2750001,-2.276,0.23780219,0.25043938,0.72978455,0.31149983,0.21206231,0.27021542,0.68850017,0.058153115,212.29807,90.616898,61.690014,78.607056,200.28822,16.917038,5,1,4,0.23780219,0.25043938,0,4.0295,0,11.375222,47.724434,0,13.232388,6.37115,0,52.929554,94.342026,98.752823,8.6146002,47.724434,0,13.232388,6.37115,0,147.27158,11.375222,98.752823,34.139999,0.47938794,5.643856,2.9376559,8.6563358,290.90512,431.54785,27.133842,0,0,0,225.73601,16.917038,27.133842,296.41,892,47,132,0.31504232,0.047161933,0.5,0,0,1 890,O=C1CCC[C@@H]1Cc1ccc(cc1)[C@H](C(O)=O)C,Loxoprofen,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,40.808273,1,0,0,1,3,0,6,0,36,2,5,18,13,47.700405,1.3250113,0,0,15,0,0,18,0,0,3,0,0,1.7376232,-2.5447533,-0.55175447,0.51549888,2.7210593,-2.5000141,-0.47777727,0.5219844,2.7816408,-2.3035011,-0.36272454,0.66005975,2.9695656,21.593725,4,0.21052632,6,37,2,19,3,4,0.21052632,29,0,13.120955,10.556239,9.2925291,10.120955,8.575387,6.4202013,5.7883463,6.8433366,2,0,0.71245116,10,0,-0.77993506,-0.41005275,0.06280373,2.5849788,-0.87405252,-0.31214923,0.07411474,2.6671493,-0.53301185,-0.22107564,0.17898308,2.8380613,14.409972,6.43787,3.75,11.232744,4.9388866,2.8429675,3.0820696,3,1,1,0,2.421,-2.17468,7.0299554,0,1,11,1,2,5,0,2.677,-2.678,1.3618233,-1.3618233,0.19591044,0.24292377,64.151329,17.061544,8.458519,0,10.324173,14.708499,0,49.268696,49.019615,0,0,0,27.133842,7.7675405,0.75822687,0.53728539,0.14079168,0.24177314,0.46271461,0.10098145,187.9597,133.1897,34.901382,59.934055,114.70406,25.032671,0.5,1,2.677,-2.678,0.24617109,0.24271844,0.7241053,0.35635459,0.14079168,0.2758947,0.64364541,0.135103,179.50119,88.338074,34.901382,68.39257,159.55568,33.491192,5,1,2,0.24617109,0.24271844,1,2.78637,0,13.433075,47.724434,25.385227,10.781946,18.868406,4.4107962,70.572739,56.605217,33.326015,6.8544798,47.724434,0,29.796022,10.781946,0,146.04636,13.433075,33.326015,54.369999,0.52150291,5.2479277,3.1879508,8.0021534,247.89377,345.71634,13.566921,0,0,0,164.71057,23.167019,40.700764,246.306,672,24,90,0.046296213,0.04677099,0.0,0,0,1 891,O=C1CC[C@@H]2[C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)C)[C@]4(CC3)C)C=C(C2=C1)C,Nomegestrol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,58.036205,0,0,2,2,3,0,0,0,52,1,4,24,19,64.823372,1.2466034,0,0,21,0,0,28,0,0,3,0,0,1.6234052,-2.8912406,-0.438005,0.44377753,2.9476712,-2.8340967,-0.37988761,0.52835715,2.9997804,-2.6384823,-0.3179096,0.58756447,3.1936533,32.525795,1,0.037037037,0,55,4,27,5,1,0.037037037,51,0,17.275656,14.970452,13.706742,14.275657,11.276511,9.4439688,8.8121138,9.6218109,6,0,0.69823837,11,0,-0.78999996,-0.36668929,0.0030696208,3.2414148,-0.92329061,-0.33044446,0.0062071634,3.3102825,-0.53704011,-0.20388037,0.10718253,3.473464,17.415638,5.75,2.3333333,15.025299,4.9272313,1.9897087,3.0847135,3,1,1,0,2.309,-4.0933399,9.2868738,0,1,20,1,4,1,0,2.52,-2.52,1.522911,-1.522911,0.13839377,0.24986352,115.33596,8.5307722,0,16.917038,10.324173,0,0,95.465363,33.211121,0,0,0,27.133842,7.7675405,0.85628349,0.5198133,0.11090866,0.14371653,0.4801867,0.032807875,269.46027,163.57787,34.901382,45.225555,151.10794,10.324173,0.45454547,0.83333331,2.52,-2.52,0.19642857,0.26984128,0.76358163,0.20283173,0.14985196,0.23641834,0.79716825,0.086566381,240.28831,63.82827,47.156284,74.397499,250.85754,27.241211,6,1,4,0.19642857,0.26984128,0,3.6143999,25.385227,11.375222,47.724434,0,17.643185,6.37115,0,35.286369,113.21043,99.978043,9.2246799,47.724434,25.385227,17.643185,6.37115,0,148.4968,11.375222,99.978043,54.369999,0.44886449,5.7548876,3.1176457,8.89429,314.68582,470.40094,27.133842,0,0,0,227.94455,16.917038,40.700764,328.452,1171,52,142,0.77154267,0.21519807,0.3,0,0,0 892,O=C1CC[C@@H]2[C@H]3[C@@H]([C@H]4CC[C@@](O)(C#C)[C@]4(CC3=C)CC)CCC2=C1,Etonogestrel,0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,58.994205,0,0,2,2,2,0,0,0,52,1,3,24,21,61.709431,1.1867199,0,0,22,0,0,28,0,0,2,0,0,1.6577871,-2.9025264,-0.54476672,0.51252949,2.9454021,-2.8324864,-0.4995037,0.45929402,3.0084217,-2.6461511,-0.33754945,0.64645016,3.1946733,31.567797,1,0.037037037,0,55,3,27,3,2,0.074074075,51,1,17.11252,14.683524,13.828063,15.112519,11.454455,9.5665073,9.1387758,10.377106,6,0,0.6733743,11,0,-0.79100424,-0.38271341,0.017459435,3.2597957,-0.88832462,-0.32998314,-0.0092158355,3.3410428,-0.5377267,-0.22297211,0.16887271,3.4946043,17.415638,6.0205517,2.3333333,14.742869,5.0575495,1.9492915,3.1067829,2,1,1,0,3.0020001,-5.04707,9.5073719,0,1,22,1,4,2,0,2.615,-2.615,1.4959366,-1.4959366,0.14132093,0.25132614,106.80519,12.796158,4.2653861,8.458519,10.324173,0,0,73.164093,61.274521,25.854858,0,0,13.566921,7.7675405,0.90237176,0.56010056,0.06579078,0.097628258,0.43989944,0.031837475,292.61874,181.62793,21.334461,31.658634,142.64943,10.324173,0.45454547,0.83333331,2.615,-2.615,0.18929255,0.26003823,0.79389405,0.31445631,0.14818428,0.20610598,0.68554366,0.057921689,257.44186,101.97107,48.052807,66.835503,222.3063,18.782692,6,1,4,0.18929255,0.26003823,0,4.048708,25.385227,5.6876111,23.862217,17.030573,49.131367,6.37115,0,17.643185,150.94725,65.426811,9.5015802,23.862217,25.385227,17.643185,23.401724,0,168.59042,37.175793,65.426811,37.299999,0.44886449,5.7548876,3.0729535,8.9034281,324.27737,481.84787,13.566921,0,0,0,259.56152,8.458519,27.133842,324.46399,1150,52,140,0.10528742,0.2009517,0.8,1,0,0 893,O=C1CC[C@@]2(C3C(C4CCC(C(=O)C)[C@]4(CC3)C)CCC2=C1)C,Progesterone,,,,,,,,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,58.567791,0,0,2,2,2,0,0,0,53,0,2,23,19,62.134399,1.1723472,0,0,21,0,0,30,0,0,2,0,0,1.6046898,-2.9464083,-0.45681959,0.37370405,2.9574139,-2.859689,-0.3686547,0.36378917,3.044574,-2.6887047,-0.27974507,0.56023306,3.2145581,34.712212,1,0.03846154,0,56,3,26,4,1,0.03846154,53,0,16.405413,14.860102,14.043606,14.405413,10.859844,9.6041727,9.1959238,9.7051439,6,4,0.67225772,11,0,-0.80097115,-0.36913443,-0.032959275,3.3076453,-0.83317399,-0.27639511,-0.0082893409,3.3987746,-0.53930503,-0.20398594,0.10744331,3.5366108,16.467455,5.5,2.2892821,14.636623,4.8609967,2.0146773,3.0934165,2,0,1,0,3.3010001,-6.0156002,9.1784983,0,1,20,1,4,1,1,1.552,-1.552,1.2104207,-1.2104207,0.12896219,0.2456916,132.39751,4.2653861,8.458519,8.458519,0,0,0,91.911774,39.703896,0,0,0,27.133842,0,0.91312426,0.50827587,0.086875707,0.086875707,0.49172416,0,285.19559,158.74951,27.133842,27.133842,153.57993,0,0.45454547,0.83333331,1.552,-1.552,0.31894329,0.36726806,0.85188901,0.133184,0.093946896,0.14811099,0.86681598,0.054164086,266.07004,41.597286,29.342381,46.259418,270.73215,16.917038,6,1,4,0.31894329,0.36726806,0,4.7234998,0,11.375222,47.724434,0,17.643185,3.185575,0,17.643185,150.94725,99.978043,9.0881004,47.724434,0,17.643185,3.185575,0,168.59042,11.375222,99.978043,34.139999,0.46357921,5.7004399,3.095582,8.7654266,312.32944,467.78043,27.133842,0,0,0,241.54449,16.917038,27.133842,314.46899,1052,48,136,0.27383268,0.15061228,0.5,0,0,1 894,O=C1CC[C@@]2(C3C(C4CC[C@@](O)(C)[C@]4(CC3)C)CCC2=C1)C,Methyltestosterone,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,56.807789,0,0,2,2,2,0,0,0,52,1,3,22,19,60.777584,1.1687998,0,0,20,0,0,30,0,0,2,0,0,1.6375484,-2.9474161,-0.3574228,0.37010768,2.9667108,-2.869405,-0.3332676,0.34670463,3.041497,-2.6915562,-0.1907371,0.51132685,3.2196286,33.754211,0,0,0,55,2,25,4,0,0,53,0,15.750712,14.321717,13.466255,13.750712,10.27844,9.2416096,8.813879,9.2010899,6,3,0.67109293,10,0,-0.80488002,-0.3475877,-0.047521379,3.3124192,-0.88372803,-0.29381844,-0.0127482,3.3991997,-0.53941005,-0.17869237,0.069113433,3.538455,15.5232,4.7619047,1.9771072,14.331991,4.3789988,1.8128842,2.8527172,2,1,1,0,3.5090001,-4.7912798,8.7324982,0,1,20,1,4,0,0,1.6619999,-1.6619999,1.2846702,-1.2846702,0.16359892,0.30225489,128.13213,4.2653861,0,8.458519,10.324173,0,0,91.911774,39.703896,0,0,0,13.566921,7.7675405,0.89590436,0.50290984,0.070149072,0.10409562,0.49709019,0.03394654,272.47171,152.95013,21.334461,31.658634,151.18021,10.324173,0.5,1,1.6619999,-1.6619999,0.29783395,0.40914559,0.86083043,0.1177058,0.077410892,0.13916959,0.88229418,0.061758693,261.80463,35.797905,23.543001,42.325691,268.33243,18.782692,5,1,4,0.29783395,0.40914559,0,4.2693,25.385227,5.6876111,23.862217,0,13.232388,3.185575,0,17.643185,150.94725,99.978043,8.7333803,23.862217,25.385227,13.232388,3.185575,0,168.59042,5.6876111,99.978043,37.299999,0.47938794,5.643856,2.9879878,8.6431408,304.13034,450.69464,13.566921,0,0,0,239.33595,8.458519,27.133842,302.45801,907,48,134,0.30107829,0.072316922,0.4,0,0,1 895,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@@](O)(CCC(O)=O)[C@]4(CC3)C)C=CC2=C1)C,Canrenoate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,61.931789,0,0,3,3,4,0,0,0,56,3,7,26,20,71.897659,1.2838868,0,0,22,0,0,30,0,0,4,0,0,1.5620033,-2.9109523,-0.50115442,0.4372125,2.9558995,-2.8458488,-0.45835423,0.44037965,3.0198305,-2.6569123,-0.31675434,0.60498619,3.2057512,34.712212,3,0.10344828,0,59,4,29,5,3,0.10344828,55,0,18.742277,15.83188,14.120955,14.742276,12.194942,10.069988,9.2145262,9.9628916,6,0,0.71218103,13,0,-0.80233186,-0.42548439,0.020196745,3.3063452,-0.88633239,-0.33247849,0.030457275,3.3844001,-0.53895837,-0.22085737,0.17425449,3.5359066,19.322235,6.5187869,2.865052,16.870308,5.6591425,2.4770885,3.6719801,4,2,1,0,2.9749999,-4.01898,9.8927898,0,1,20,1,4,3,0,3.1819999,-3.1819999,1.8678085,-1.8678085,0.13902988,0.20773673,124.03728,12.796158,0,8.458519,20.648346,14.708499,0,66.671326,62.005161,0,0,0,27.133842,15.535081,0.77833223,0.48678473,0.12122052,0.22166775,0.51321524,0.10044724,273.96844,171.34541,42.668922,78.025764,180.6488,35.356846,0.46153846,0.85714287,3.1819999,-3.1819999,0.20710245,0.21370207,0.7194863,0.2319418,0.15603617,0.28051367,0.76805818,0.12447751,253.25502,81.642174,54.923824,98.739189,270.35202,43.815365,7,1,4,0.20710245,0.21370207,1,3.8901999,25.385227,13.433075,47.724434,25.385227,13.232388,3.185575,0,52.929554,150.94725,66.652031,9.8435602,47.724434,25.385227,38.617615,3.185575,0,203.8768,13.433075,66.652031,74.599998,0.42228913,5.8579812,3.3253443,9.107585,351.9942,503.35233,13.566921,0,0,0,241.54449,23.167019,54.267685,358.478,1534,54,152,0.068314038,0.13137293,0.4,0,0,0 896,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)C)[C@]4(CC3)C)CCC2=C1)C,Hydroxyprogesterone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.369789,0,0,2,2,3,0,0,0,54,1,4,24,19,66.563652,1.2326603,0,0,21,0,0,30,0,0,3,0,0,1.6352485,-2.9440389,-0.41748664,0.36925477,2.9698503,-2.8706179,-0.3618359,0.39766631,3.0349319,-2.6891241,-0.2363461,0.54888904,3.2186656,34.712212,1,0.037037037,0,57,3,27,5,1,0.037037037,54,0,17.328062,15.229965,13.966255,14.328063,11.221816,9.695734,9.063879,9.5671158,6,0,0.69381934,11,0,-0.79470056,-0.36773929,-0.053700458,3.3281178,-0.92329955,-0.3088415,-0.0065025627,3.4018867,-0.53902274,-0.19735712,0.0915123,3.5536406,17.415638,5.4972839,2.198097,15.559336,4.8861022,1.9464874,3.1676879,3,1,1,0,2.849,-4.8027802,9.3117924,0,1,20,1,4,1,0,2.2320001,-2.2320001,1.5297275,-1.5297275,0.13777709,0.24875022,128.13213,4.2653861,0,16.917038,10.324173,0,0,91.911774,39.703896,0,0,0,27.133842,7.7675405,0.86133754,0.51054454,0.10700832,0.13866244,0.48945546,0.031654116,280.93021,166.51704,34.901382,45.225555,159.63872,10.324173,0.45454547,0.83333331,2.2320001,-2.2320001,0.22177419,0.30465949,0.80269814,0.15135352,0.11377975,0.19730183,0.84864646,0.083522089,261.80463,49.364826,37.109921,64.351135,276.79095,27.241211,6,1,4,0.22177419,0.30465949,1,3.8383999,25.385227,11.375222,47.724434,0,13.232388,3.185575,0,17.643185,150.94725,99.978043,9.2340803,47.724434,25.385227,13.232388,3.185575,0,168.59042,11.375222,99.978043,54.369999,0.44886449,5.7548876,3.1094592,8.8919888,326.15576,476.30264,27.133842,0,0,0,239.33595,16.917038,40.700764,330.46799,1163,54,144,0.36247975,0.11879402,0.6,1,0,0 897,O=C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C(=CC(=O)CC1)CC3)C,Androstenedione,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,52.380619,0,0,1,1,2,0,0,0,47,0,2,21,17,56.14362,1.1945451,0,0,19,0,0,26,0,0,2,0,0,1.6254363,-2.9359884,-0.46353486,0.39808559,2.9399986,-2.8530037,-0.37553152,0.44552529,3.0174282,-2.6811249,-0.28247309,0.57801878,3.1955462,30.339382,0,0,0,50,3,24,2,0,0,47,0,14.828063,13.282752,12.466255,12.828063,9.9491606,8.722127,8.313879,8.7944603,5,0,0.68369514,10,0,-0.79008794,-0.3749623,-0.022915965,3.2183566,-0.83790034,-0.28242806,0.009938105,3.3041346,-0.53860599,-0.20566295,0.10955675,3.448432,14.583333,4.7468772,1.9262782,12.809166,4.1408291,1.6715046,2.5257411,2,0,1,0,2.4909999,-4.3582602,8.2745733,0,1,20,1,4,0,0,1.552,-1.552,1.1160944,-1.1160944,0.13986139,0.2659454,124.03728,4.2653861,8.458519,8.458519,0,0,0,64.462784,39.703896,0,0,0,27.133842,0,0.90187395,0.47483152,0.098126069,0.098126069,0.52516848,0,249.38638,131.30052,27.133842,27.133842,145.2197,0,0.5,1,1.552,-1.552,0.31894329,0.36726806,0.83270872,0.15043126,0.10611296,0.16729127,0.84956872,0.061178308,230.2608,41.597286,29.342381,46.259418,234.92294,16.917038,5,1,4,0.31894329,0.36726806,1,4.0874,0,11.375222,47.724434,0,13.232388,3.185575,0,17.643185,150.94725,66.652031,8.1716995,47.724434,0,13.232388,3.185575,0,168.59042,11.375222,66.652031,34.139999,0.49641782,5.5849624,2.9431849,8.50912,276.52023,418.92206,27.133842,0,0,0,209.92751,16.917038,27.133842,286.41498,802,44,126,0.26700097,0.038948156,0.1,0,1,0 898,O=C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C(C[C@@H](O)CC1)=CC3)C,Dehydroepiandrosterone,1,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,53.714203,0,0,1,1,2,0,0,0,49,1,3,21,18,57.804222,1.179678,0,0,19,0,0,28,0,0,2,0,0,1.625061,-2.9322467,-0.48765838,0.50632548,2.9349616,-2.853092,-0.42323756,0.49314314,3.0099018,-2.676743,-0.37432647,0.64277011,3.1904864,31.567797,0,0,0,52,2,24,3,0,0,50,0,14.828063,13.399068,12.543606,12.828063,9.9491606,8.8587189,8.3963957,8.7944603,6,0,0.67664641,10,0,-0.80188233,-0.34730268,0.023631958,3.236203,-0.87574494,-0.29063931,0.0095707364,3.3229516,-0.53886265,-0.21680239,0.12952414,3.4658368,14.583333,4.7468772,1.9262782,13.410684,4.3459916,1.7576534,2.7753675,2,1,1,0,2.3629999,-3.51092,8.3140745,0,1,20,1,4,0,0,1.814,-1.814,1.2711626,-1.2711626,0.16503716,0.30796522,115.33596,13.4357,8.458519,0,10.324173,0,0,60.909191,51.958797,0,0,0,13.566921,7.7675405,0.88763845,0.47630599,0.075719416,0.11236156,0.52369404,0.036642142,250.09818,134.20245,21.334461,31.658634,147.55435,10.324173,0.5,1,1.814,-1.814,0.24696803,0.37486219,0.78887635,0.12705249,0.12705249,0.21112365,0.87294751,0.084071159,222.27129,35.797905,35.797905,59.485527,245.95891,23.68762,5,1,4,0.24696803,0.37486219,1,3.8792,25.385227,5.6876111,30.330866,0,13.232388,3.185575,0,17.643185,150.94725,66.652031,8.2716799,23.862217,25.385227,13.232388,9.6542244,0,168.59042,5.6876111,66.652031,37.299999,0.49641782,5.5849624,2.9431849,8.50912,281.75681,426.26547,13.566921,0,0,0,218.38603,8.458519,27.133842,288.431,802,44,126,0.17717999,0.042187572,0.1,0,1,1 899,O=C1CC[C@]2(C(=C1)C(=CC1C3CC[C@](O)(C(=O)C)[C@]3(CCC12)C)C)C,Megestrol,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER Rodgers(NA),Negative,0,61.129791,0,0,2,2,3,0,0,0,55,1,4,25,20,67.905685,1.2346488,0,0,22,0,0,30,0,0,3,0,0,1.6732426,-2.9069409,-0.42973834,0.3655856,2.9535475,-2.8448391,-0.36351717,0.35095066,3.0088978,-2.6527863,-0.27667248,0.5541895,3.2008336,34.712212,1,0.035714287,0,58,4,28,5,1,0.035714287,54,0,18.198307,15.893103,14.629392,15.198306,11.6325,9.8059406,9.1740856,9.9777994,6,3,0.69211429,11,0,-0.79128319,-0.36389887,-0.021310508,3.3056936,-0.9232918,-0.32504645,-0.0087043457,3.3789103,-0.53827757,-0.1881721,0.10240407,3.5383384,18.367348,5.7473969,2.3043046,15.945212,4.9585528,1.9787928,3.162607,3,1,1,0,2.665,-4.6085601,9.7147408,0,1,20,1,4,1,0,2.52,-2.52,1.5603126,-1.5603126,0.13507639,0.24387413,123.86674,8.5307722,0,16.917038,10.324173,0,0,95.465363,51.958797,0,0,0,27.133842,7.7675405,0.86774772,0.53317136,0.10206149,0.13225228,0.46682864,0.030190794,296.73871,182.32555,34.901382,45.225555,159.63872,10.324173,0.45454547,0.83333331,2.52,-2.52,0.19642857,0.26984128,0.78244072,0.18665187,0.13789828,0.21755928,0.81334811,0.079660989,267.56677,63.82827,47.156284,74.397499,278.13599,27.241211,6,1,4,0.19642857,0.26984128,0,4.0044999,25.385227,11.375222,47.724434,0,13.232388,6.37115,0,35.286369,113.21043,133.30406,9.6863804,47.724434,25.385227,13.232388,6.37115,0,148.4968,11.375222,133.30406,54.369999,0.43513325,5.8073549,3.1075201,9.0205154,341.96426,494.83011,27.133842,0,0,0,255.14445,16.917038,40.700764,342.479,1276,57,150,0.75166446,0.095686667,0.5,1,0,0 900,O=C1CC[C@]2(C(=C1)C(CC1C3CC[C@](OC(=O)C)(C(=O)C)[C@]3(CCC12)C)C)C,Medroxyprogesterone acetate,,,0,Fourches,,,,,,,,,,,,0,Ekins,NA ,,Rodgers,,,,0/2,Fourches Ekins Rodgers(NA),Negative,0,68.118965,0,0,2,2,3,0,0,0,62,0,3,28,21,78.147331,1.2604408,0,0,24,0,0,34,0,0,4,0,0,1.6747658,-2.9512501,-0.41828319,0.30988798,2.9763622,-2.879323,-0.33906376,0.32093275,3.0378187,-2.6961329,-0.21729542,0.48478082,3.2243373,41.959038,2,0.064516127,0,65,4,31,4,3,0.096774191,61,0,20.482763,17.969492,16.336498,16.775656,13.049002,11.00522,9.9845991,10.555149,7,4,0.69908893,12,0,-0.79447454,-0.36837116,-0.089664742,3.4146237,-0.90200806,-0.28007612,-0.021225579,3.484513,-0.53900886,-0.19868891,0.076304749,3.6398501,21.240376,7.0173011,2.9259002,18.64851,6.1299276,2.5467262,4.0826435,4,0,1,0,3.8080001,-5.93607,10.805756,0,1,20,1,4,2,1,2.552,-2.552,1.7574178,-1.7574178,0.1479224,0.17101751,168.20673,4.2653861,0,16.917038,0,14.708499,0,83.210464,58.451572,0,0,0,40.700764,2.503756,0.85110962,0.47527909,0.11107582,0.14889035,0.52472091,0.037814531,331.05118,184.86655,43.204517,57.913017,204.09766,14.708499,0.5,1,2.552,-2.552,0.25822884,0.22335424,0.80193913,0.14826033,0.11675382,0.19806089,0.85173965,0.081307068,311.9256,57.667961,45.413059,77.038597,331.29623,31.625538,6,1,4,0.25822884,0.22335424,0.10714286,4.6552,0,19.120686,82.58654,0,17.643185,3.185575,0,17.643185,132.07884,166.63008,10.6435,82.58654,0,17.643185,3.185575,0,149.72202,19.120686,166.63008,60.439999,0.39893496,5.9541965,3.2472198,9.3497791,388.9642,552.90814,40.700764,0,0,0,284.55292,34.129295,40.700764,386.53198,1759,62,164,0.27496126,0.17897813,0.4,2,0,0 901,O=C1CC[C@]2([C@H]3[C@@H]([C@H]4CC[C@H](C(=O)C)[C@]4(CC3)C)C=CC2=C1)C,Dydrogesterone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,57.234203,0,0,2,2,2,0,0,0,51,0,2,23,19,60.449089,1.1852763,0,0,21,0,0,28,0,0,2,0,0,1.6055149,-2.9074752,-0.48443618,0.39879391,2.9379542,-2.8282897,-0.40598467,0.40270859,3.019331,-2.6503534,-0.32074985,0.59193033,3.194416,32.525795,1,0.03846154,0,54,4,26,4,1,0.03846154,50,0,16.405413,14.600589,13.784093,14.405413,10.859844,9.2977123,8.8894644,9.7051439,6,0,0.67648274,11,0,-0.79847527,-0.37752023,-9.3994306e-005,3.2422283,-0.83316356,-0.27300078,0.0012449293,3.330914,-0.53870791,-0.20262623,0.13168736,3.4775105,16.467455,5.5,2.2892821,14.111124,4.6780481,1.936204,2.8701093,2,0,1,0,3.073,-5.4909801,9.1381874,0,1,20,1,4,1,0,1.852,-1.852,1.2189285,-1.2189285,0.12830609,0.24397676,115.33596,12.796158,8.458519,8.458519,0,0,0,76.71769,62.005161,0,0,0,27.133842,0,0.91272652,0.53346276,0.087273501,0.087273501,0.46653724,0,283.772,165.85669,27.133842,27.133842,145.04916,0,0.45454547,0.83333331,1.852,-1.852,0.26727861,0.30777538,0.81889766,0.21262737,0.12669027,0.18110237,0.78737265,0.054412097,254.60007,66.107094,39.388744,56.305786,244.79875,16.917038,6,1,4,0.26727861,0.30777538,0,4.4994998,0,11.375222,47.724434,0,17.643185,3.185575,0,52.929554,113.21043,99.978043,9.0787001,47.724434,0,17.643185,3.185575,0,166.13998,11.375222,99.978043,34.139999,0.46357921,5.7004399,3.095582,8.7654266,310.90585,461.87872,27.133842,0,0,0,241.54449,16.917038,27.133842,312.453,1052,48,136,0.24203213,0.22001487,0.5,0,0,1 902,O=C1C[C@H]2CC[C@]1(C)C2(C)C,Camphor,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,29.070688,1,1,0,0,1,0,0,0,27,0,1,11,9,31.162682,1.1541734,0,0,10,0,0,16,0,0,1,0,0,2.4051178,-2.6776383,-0.10663404,0.096587643,2.9366682,-2.6113274,-0.014211564,0.16756937,2.9999115,-2.4345484,0.014183907,0.20477851,3.1879835,18.449312,0,0,0,28,1,12,4,0,0,27,0,8.276021,7.6069188,7.1986704,7.276021,4.9829988,4.5164027,4.3122783,4.4056487,2,0,0.65739959,4,0,-0.80078661,-0.21712229,-0.12847638,2.7829521,-0.83735156,-0.15683329,-0.037,2.8558981,-0.5441162,-0.10499979,-0.022675788,3.0068836,7.6388888,1.8367347,0.66597295,6.9914098,1.6648368,0.59845263,1.0581415,1,0,1,0,1.9,-2.0852699,4.4631143,0,1,8,1,2,2,0,0.56999999,-0.56999999,0.60288417,-0.60288417,0.23219481,0.49230191,76.947487,0,8.458519,0,0,0,0,17.402626,56.243034,0,0,0,13.566921,0,0.9214052,0.50523281,0.078594781,0.078594781,0.49476716,0,159.05167,87.212578,13.566921,13.566921,85.406006,0,0.5,1,0.56999999,-0.56999999,0.78596491,1,0.87240398,0.078594781,0.078594781,0.12759599,0.9214052,0.049001209,150.59315,13.566921,13.566921,22.02544,159.05167,8.458519,2,1,2,0.78596491,1,0,2.4017,0,5.6876111,23.862217,0,4.4107962,0,0,0,56.605217,99.978043,4.4236002,23.862217,0,4.4107962,0,0,56.605217,5.6876111,99.978043,17.07,0.71860999,4.5849624,1.7682011,6.6714344,172.61859,231.57452,13.566921,0,0,0,137.85938,8.458519,13.566921,152.237,123,19,66,0.39846408,0.0030857117,0.0,0,0,0 903,O=C1Cc2c(N(c3c1cccc3)C(=O)N)cccc2,Oxcarbazepine,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,38.205517,1,1,0,0,2,0,12,0,31,1,3,19,13,47.957176,1.5470057,0,0,15,0,0,12,0,2,2,0,0,1.9129924,-2.3409007,-0.55200022,0.59712428,2.4325273,-2.533829,-0.42895326,0.73946011,2.4998314,-2.0191698,-0.40261018,0.736839,2.7526264,16.354485,1,0.047619049,12,33,2,21,2,1,0.047619049,19,0,13.405413,10.166969,8.3259087,9.828063,9.1815405,5.9795513,4.6118073,6.4494896,0,0,0.74600089,7,0,-0.80045754,-0.464055,0.062489629,2.5365119,-1.3705636,-0.32600591,0.16614369,2.6406739,-0.45696634,-0.19994524,0.18430103,2.8464198,13.959184,5.7800002,2.6122448,8.988946,3.6209722,1.6014031,1.7130907,4,2,1,0,1.967,-3.7408299,7.2133918,0,1,17,1,3,0,0,3.5769999,-3.5780001,1.5898185,-1.5898185,0.20448212,0.22096911,19.440624,47.52219,0,25.696545,0,0,17.440542,38.973251,61.274521,0,0,13.566921,13.566921,6.6511192,0.79017347,0.54901606,0.13838772,0.20982653,0.45098397,0.071438797,192.90714,134.03273,33.784962,51.225502,110.09991,17.440542,0.42857143,0.75,3.5769999,-3.5780001,0.19289908,0.2235886,0.64927524,0.54901606,0.13838772,0.35072476,0.45098397,0.21233705,158.50928,134.03273,33.784962,85.62336,110.09991,51.838402,4,1,3,0.19289908,0.2235886,1,2.64217,36.0215,10.517568,0,0,30.233366,18.868406,0,141.14548,0,29.375711,7.2640901,47.724434,0,3.1243138,6.37115,38.410683,160.01389,10.517568,0,63.400002,0.51875818,5.3923173,2.6031277,8.2638845,244.13263,338.16718,27.133842,0,0,17.742489,160.09264,25.899061,44.876331,252.27299,593,36,102,0.015150268,0.076210126,0.0,0,0,1 904,O=C1N(C)C(=O)CC1(C)c1ccccc1,Methsuximide,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,32.49231,1,1,0,0,2,0,6,0,28,0,2,15,10,41.480671,1.4814526,0,0,12,0,0,13,0,1,2,0,0,2.1276379,-2.4946542,-0.55463672,0.58815968,2.6987872,-2.5314999,-0.46195534,0.65246683,2.6412492,-2.2653387,-0.40350494,0.73413777,2.9450939,18.107691,1,0.0625,6,29,2,16,3,1,0.0625,21,0,11.052042,8.8575687,7.5938582,8.4746914,7.0543661,4.9204659,3.6177905,4.6556487,1,1,0.72119999,7,0,-0.79663002,-0.38978308,0.059564658,2.5284007,-0.98194122,-0.30403706,0.091858998,2.5398271,-0.50585794,-0.19351654,0.16237625,2.7836907,11.484375,4.1076388,1.8512397,8.1436863,2.8337259,1.2484584,1.5384649,3,0,1,0,1.9400001,-1.98089,5.8058558,0,1,11,1,2,1,0,2.4530001,-2.454,1.2077955,-1.2077955,0.19896476,0.23617914,66.063087,21.326929,0,0,25.899061,0,0,20.956217,61.274521,0,0,0,27.133842,0,0.76181436,0.49118698,0.12186569,0.23818563,0.50881302,0.11631995,169.62076,109.36458,27.133842,53.032902,113.28909,25.899061,0.42857143,0.75,2.4530001,-2.454,0.23196086,0.23227383,0.65744293,0.40698591,0.12186569,0.3425571,0.59301412,0.22069141,146.38206,90.616898,27.133842,76.271591,132.03676,49.137753,4,0,2,0.23196086,0.23227383,1,1.3329999,0,13.641881,47.724434,0,3.185575,32.897186,0,88.215919,18.868406,33.326015,5.6188002,47.724434,3.1243138,0,3.185575,0,107.08433,10.517568,66.223206,37.380001,0.59002918,5,2.5718517,7.5386872,222.65366,281.80948,27.133842,0,0,0,160.36742,25.899061,27.133842,203.241,332,25,80,0.12587538,0.01662601,0.0,0,0,0 905,O=C1N(C)C(=O)N(Cc2ccccc2C#N)C(N2C[C@H](N)CCC2)=C1,Alogliptin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,52.786652,0,0,2,4,4,0,6,0,46,1,5,25,14,73.176895,1.5908021,0,0,18,0,0,21,0,5,2,0,0,1.7555139,-2.7693441,-0.52399093,0.58778405,2.7025056,-2.8766749,-0.43400273,0.65957397,2.6834071,-2.5006669,-0.39468345,0.72110248,2.9673851,30.813347,3,0.11111111,6,48,3,27,3,4,0.14814815,38,1,17.974327,14.182337,10.999636,12.242276,12.007239,8.3038702,4.8247504,6.0993195,1,0,0.73771995,10,0,-0.83434081,-0.42314908,0.061176002,2.7594831,-1.3635631,-0.35399282,0.13764203,2.7579079,-0.5204612,-0.20718682,0.16074742,3.0148892,19.753086,8.792244,4.4659748,14.345569,6.293314,3.1619461,3.6112466,7,2,1,0,1.1,-2.8162899,9.3804474,0,1,18,1,3,6,0,5.2940001,-5.2940001,2.1381614,-2.1381614,0.15580203,0.15252689,116.20883,76.748634,17.238026,0,0,12.949531,17.440542,31.86607,36.764713,0,17.742489,13.566921,13.566921,6.6511192,0.82210356,0.33308467,0.093653612,0.17789643,0.6669153,0.084242813,296.56876,120.15823,33.784962,64.175034,240.58557,30.390074,0.5,1,5.2940001,-5.2940001,0.13033623,0.18700415,0.45499483,0.31881493,0.14283669,0.5450052,0.68118507,0.40216848,164.13657,115.01051,51.527451,196.60724,245.73329,145.07979,5,0,3,0.13033623,0.18700415,1,1.483184,32.897186,19.461681,27.844185,84.54026,6.37115,35.225109,0,88.215919,37.736813,42.301796,9.1936398,47.724434,40.432297,0,29.282785,32.897186,144.3923,46.967896,32.897186,93.669998,0.42433795,5.7548876,3.1599157,9.036994,360.7438,460.06482,44.876331,0,0,0,216.57407,61.880142,62.61882,339.39899,1406,42,130,0.28633147,0.54038453,0.1,0,0,0 906,O=C1N(C)C(=O)N(c2nc(n(c12)CCN(CCO)CC)Cc1ccccc1)C,Bamifylline,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,61.109409,0,0,2,3,5,0,11,0,55,1,6,28,16,86.789734,1.5779952,0,0,20,0,0,27,0,5,3,0,0,1.7455609,-2.6743152,-0.51638389,0.55571979,2.5918615,-2.7544274,-0.41679716,0.58371478,2.5524998,-2.3996363,-0.38940525,0.70680785,2.8611085,40.672588,8,0.26666668,11,57,2,30,7,8,0.26666668,44,0,20.258783,16.629169,13.129392,14.242276,13.472764,9.4975662,4.8248973,6.0067668,0,0,0.72849679,12,0,-0.8513971,-0.41390377,-0.0021316628,2.7940633,-1.0015283,-0.28408256,-0.00043274855,2.7959523,-0.52132565,-0.18023013,0.15719599,3.054322,22.68,10.346939,5.0237813,17.110054,7.7185326,3.7176833,4.7165895,8,1,1,0,1.002,-2.3456399,10.68505,0,1,16,1,3,8,0,5.1700001,-5.1690001,2.6774123,-2.6774123,0.1243993,0.14706258,167.26723,53.339767,11.190562,17.890114,10.324173,12.949531,17.440542,15.400865,80.022194,0,0,19.249496,13.566921,7.7675405,0.80934215,0.31895912,0.095176145,0.19065784,0.68104088,0.095481694,345.11075,136.00702,40.583958,81.298203,290.40192,40.714245,0.5,1,5.1700001,-5.1690001,0.13829787,0.15670343,0.47916758,0.25976607,0.11088771,0.52083242,0.74023396,0.40994471,204.32133,110.76657,47.283508,222.0876,315.64236,174.80409,6,0,3,0.13829787,0.15670343,1,1.69627,28.509541,35.021992,0,76.244995,32.132458,84.662781,0,88.215919,0,77.955727,10.67723,47.724434,50.318478,3.1243138,8.2702427,2.3279202,125.5239,86.333733,99.120392,81.910004,0.38983503,5.9068904,3.3464093,9.3597279,426.40894,529.12793,32.816418,0,0,0,304.22293,52.771198,46.383339,385.46799,1981,47,144,0.11714105,0.68145341,0.3,0,0,0 907,O=C1N(C)C(=O)N(c2nc[nH]c12)C,Theophylline,,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/6,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,23.658344,0,0,1,1,4,0,5,0,21,2,6,13,3,38.587181,1.8374848,0,0,7,0,0,8,0,4,2,0,0,2.2100117,-2.4476259,-0.36277857,0.30488533,2.4684062,-2.6250393,-0.28730136,0.44129872,2.3463197,-2.1470768,-0.11105963,0.46284249,2.7625461,16.601656,0,0,5,22,2,14,2,0,0,15,0,9.5854216,7.2354875,4.5773501,5.0165076,6.1258979,3.7175834,0.5,0.66666669,0,0,0.83756173,5,0,-0.82482213,-0.43568385,-0.0088050673,2.2662055,-1.0014195,-0.33122537,0.053935751,2.2103412,-0.48452434,-0.15185234,0.082240485,2.537256,9.5510206,3.2925169,1.3333334,6.1684279,2.0390365,0.79643035,0.96751153,6,1,1,0,-0.99400002,-0.79431999,4.4038234,0,1,10,1,2,0,0,2.7850001,-2.7850001,1.6099945,-1.6099945,0.20687523,0.21050169,72.069695,21.236927,10.964937,19.809576,0,12.949531,17.440542,0,0,0,0,19.249496,13.566921,0.13689101,0.66203254,0.17582177,0.17582177,0.33796743,0.82417822,0.16214567,124.08113,32.953308,32.953308,63.343384,154.47121,30.390074,0.2,0.25,2.7850001,-2.7850001,0.25673249,0.20466787,0.27334481,0.21083671,0.21083671,0.72665519,0.78916329,0.51581848,51.231522,39.515968,39.515968,136.19299,147.90855,96.677025,4,0,2,0.25673249,0.20466787,1,0.0515,3.1243138,29.998583,16.78553,0,26.618963,65.794373,0,16.78553,0,26.190136,4.44802,47.724434,19.909843,19.909843,2.7567475,2.3279202,16.78553,10.088739,65.794373,69.300003,0.64772749,4.8073549,2.1923411,7.1445317,187.42451,215.10892,27.133842,0,0,0,74.498474,66.371155,38.498993,180.16699,211,22,70,0.11455379,0.024825199,0.0,0,0,0 908,O=C1N(C)C(=O)N(c2ncn(c12)C[C@H](O)CO)C,Dyphylline,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.543102,0,0,1,1,5,0,5,0,32,2,7,18,6,57.477749,1.7961797,0,0,10,0,0,14,0,4,4,0,0,2.1187205,-2.5311573,-0.42908934,0.47970513,2.5573599,-2.6446819,-0.44416884,0.44228184,2.4938948,-2.3006351,-0.29188576,0.62930685,2.8064752,24.480898,3,0.15789473,5,33,2,19,5,3,0.15789473,26,0,13.447229,10.068692,6.5689139,7.0080719,8.4684334,5.3678651,1.3164966,1.4831632,1,0,0.82801008,9,0,-0.8317942,-0.4435983,0.041962612,2.4998758,-1.0014861,-0.44314519,-0.01814696,2.4551485,-0.52251083,-0.19355716,0.14571984,2.7539711,14.409972,5.5510206,2.5246549,10.630735,4.0153046,1.7996718,2.3714242,8,2,1,0,-1.8710001,-0.28325,6.1167774,0,1,10,1,2,3,0,4.1459999,-4.145,2.3730698,-2.3730698,0.14035326,0.16535765,72.069695,75.612404,4.2653861,17.890114,20.648346,12.949531,17.440542,0,0,0,0,19.249496,13.566921,15.535081,0.63083297,0.17959344,0.17959344,0.369167,0.82040656,0.18957356,169.8376,48.351498,48.351498,99.389915,220.87602,51.038418,0.44444445,0.80000001,4.1459999,-4.145,0.17245539,0.16405308,0.26899761,0.2044778,0.2044778,0.73100239,0.79552221,0.5265246,72.421562,55.051048,55.051048,196.80595,214.17647,141.75491,5,0,2,0.17245539,0.16405308,1,-0.85549998,53.894768,31.897676,6.4686494,20.926258,26.618963,65.794373,0,16.78553,0,44.629715,6.1417098,47.724434,72.579391,3.1243138,9.2253971,2.3279202,35.225109,31.014997,65.794373,98.900002,0.52150291,5.2479277,2.8722646,8.060564,269.22751,307.05664,32.816418,0,0,0,125.31497,66.371155,59.95026,254.246,568,31,94,0.074984029,0.12574844,0.0,0,0,0 909,O=C1N(C)C(=O)NC(=O)C1(C(C#CCC)C)CC=C,Methohexital sodium,,,0,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,,,,1/3,Zhu Fourches LiuZ_SIDER Rodgers(NA),Negative,0,41.248276,1,0,0,1,3,0,0,0,37,1,4,19,11,57.633266,1.5576559,0,0,14,0,0,18,0,2,3,0,0,3.0107996,-2.6210225,-0.37662271,0.29239288,2.7275496,-2.7893269,-0.28996736,0.37705851,2.6571176,-2.3942518,-0.070097432,0.55866092,2.9506817,25.191727,5,0.2631579,0,37,4,19,6,5,0.2631579,32,1,14.629392,11.447979,9.276021,10.344935,8.9119549,6.1422105,4.1354108,5.119391,2,2,0.72455072,9,0,-0.78010809,-0.4203608,-0.032412969,2.6425858,-1.1706245,-0.28504801,0.049591783,2.6004224,-0.51946074,-0.129822,0.15551268,2.8772187,17.052631,7.1358023,3.1911356,12.188855,4.9965239,2.1986139,3.2053633,5,1,1,0,1.727,-3.2193,7.2474256,0,1,8,1,1,5,0,3.608,-3.608,1.8409394,-1.8409394,0.17999879,0.15075943,91.655403,12.796158,0,8.6190128,25.899061,0,17.440542,8.701313,65.558754,38.109764,0,13.566921,27.270733,0,0.72812515,0.49482799,0.13189705,0.27187485,0.50517201,0.13997781,225.44041,153.20749,40.837654,84.177261,156.41019,43.339603,0.44444445,0.80000001,3.608,-3.608,0.19124168,0.15798226,0.51362228,0.34562245,0.24350621,0.48637772,0.65437758,0.24287149,159.02654,107.01082,75.393829,150.59113,202.60686,75.197304,5,0,1,0.19124168,0.15798226,0.68421054,1.306608,18.01075,18.471838,47.724434,34.061146,4.4107962,32.897186,0,17.643185,37.736813,122.61504,7.07867,71.586647,3.1243138,22.421547,34.061146,0,55.379993,15.347524,131.65001,66.480003,0.48546076,5.2479277,2.8394494,8.2427235,309.61768,362.02985,40.700764,0,0,5.6825762,203.37582,43.339603,46.383339,262.30899,646,35,92,0.12179898,0.11144327,0.0,0,0,0 910,O=C1N(C)C(=O)NC(=O)C1(CC)c1ccccc1,Mephobarbital,1,Zhu LD,0,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/4,Zhu Fourches LiuZ_Pfizer Ekins,Positive,1,36.821102,1,1,0,0,3,0,6,0,32,1,4,18,10,51.836426,1.6198883,0,0,13,0,0,14,0,2,3,0,0,2.282238,-2.5808189,-0.53302026,0.54932499,2.6721466,-2.7736964,-0.47508252,0.63677609,2.6078706,-2.3373282,-0.36929357,0.68593544,2.9129863,20.818897,2,0.10526316,6,33,3,19,4,2,0.10526316,24,0,13.336499,10.265817,8.0938578,9.052042,8.5357466,5.7281432,3.7213438,4.7431822,1,1,0.76077384,8,0,-0.77963066,-0.41088569,0.072748177,2.5967777,-1.1706595,-0.29898441,0.11805517,2.5703456,-0.51858073,-0.20798357,0.16170844,2.8489933,14.409972,5.5510206,2.2843544,9.9332924,3.7343075,1.5091115,2.060776,5,1,1,0,1.915,-2.84272,6.6847854,0,1,12,1,2,2,0,3.513,-3.5139999,1.7470716,-1.7470716,0.18967833,0.15872474,57.361778,21.326929,0,8.6190128,12.949531,12.949531,17.440542,10.909853,80.022194,0,0,13.566921,27.270733,0,0.67922336,0.50213856,0.1556212,0.32077667,0.49786144,0.16515546,178.23978,131.7697,40.837654,84.177261,130.64732,43.339603,0.5,1,3.513,-3.5139999,0.19641332,0.1622083,0.55782229,0.39753789,0.1556212,0.44217771,0.60246211,0.28655651,146.38206,104.32071,40.837654,116.03496,158.09631,75.197304,4,0,2,0.19641332,0.1622083,1,1.0426,18.01075,18.471838,47.724434,0,3.185575,32.897186,0,88.215919,18.868406,57.188232,6.4719701,71.586647,3.1243138,18.01075,3.185575,0,107.08433,15.347524,66.223206,66.480003,0.52150291,5.2479277,2.6562865,8.0948954,262.41702,323.70459,40.700764,0,0,5.6825762,160.36742,43.339603,46.383339,246.26599,526,35,94,0.030829024,0.094910547,0.0,0,0,1 911,O=C1N(C)C(=O)NC1(CC)c1ccccc1,Mephenytoin,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,34.259102,1,1,0,0,2,0,6,0,30,1,3,16,10,46.884197,1.5628066,0,0,12,0,0,14,0,2,2,0,0,2.1926184,-2.5424061,-0.56223863,0.62300384,2.6708121,-2.544812,-0.47533223,0.72477728,2.6751397,-2.3010733,-0.38669696,0.76715297,2.9264393,19.860897,2,0.11764706,6,31,2,17,4,2,0.11764706,23,0,11.759149,9.3575687,7.5938582,8.4746914,7.615026,5.2740192,3.4713438,4.4545069,1,1,0.73216534,7,0,-0.79581636,-0.40000421,0.066406414,2.5474355,-1.1377085,-0.26523989,0.14760363,2.5765936,-0.51872849,-0.19682902,0.17140889,2.8042171,12.456747,4.704,1.9660494,8.71418,3.2041645,1.3125046,1.7451041,4,1,1,0,1.813,-2.3313701,6.1240087,0,1,11,1,2,2,0,3.184,-3.184,1.4930232,-1.4930232,0.21837716,0.21421523,57.361778,21.326929,0,8.6190128,0,12.949531,17.440542,10.909853,80.022194,0,0,13.566921,13.566921,0.13689101,0.7555716,0.50107032,0.11560266,0.24442843,0.49892965,0.12882577,178.23978,118.20278,27.270733,57.660805,117.69779,30.390074,0.42857143,0.75,3.184,-3.184,0.21670854,0.22927135,0.62052441,0.38471204,0.11560266,0.37947559,0.61528796,0.26387292,146.38206,90.753792,27.270733,89.518509,145.14679,62.247776,4,0,2,0.21670854,0.22927135,1,1.785,18.01075,13.213054,23.862217,0,3.185575,32.897186,0,88.215919,18.868406,57.188232,5.9829702,47.724434,3.1243138,18.01075,3.185575,0,107.08433,10.088739,66.223206,49.41,0.56510133,5.0874629,2.5759072,7.7409663,235.90057,298.09659,27.133842,0,0,5.6825762,160.36742,30.390074,32.816418,218.256,390,28,84,0.095255286,0.034159508,0.0,0,0,0 912,O=C1N(C)C(C(O)C(C\C=C\C)C)C(=O)NC(CC)C(=O)N(CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C1C(C)C)C,Cyclosporine A,,,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,204.85802,0,0,4,6,12,0,0,0,196,5,17,85,51,288.06949,1.4697423,0,0,62,0,0,111,0,11,12,0,0,4.2716203,-2.7380505,-0.40374964,0.37530497,2.7375586,-2.881006,-0.39054477,0.33767807,2.7133863,-2.4829538,-0.26191691,0.48870763,2.9844453,148.38397,15,0.17647059,0,196,12,85,6,15,0.17647059,184,0,65.976997,56.065193,45.996754,47.107121,39.209087,30.561842,19.342413,20.231865,12,12,0.69893605,24,0,-0.83999586,-0.35582262,0.030311422,3.524874,-1.1659157,-0.33763149,0.0054385173,3.4613352,-0.53579473,-0.19252566,0.10379616,3.7486086,83.011765,39.524349,25.102934,67.986862,32.290413,20.473473,25.827341,23,5,0,2,5.2919998,-11.31475,33.080379,0,1,34,0,0,37,3,15.066,-15.066,8.592495,-8.592495,0.028725676,0.045268875,550.82092,82.078041,31.459604,34.476051,152.76901,0,0,108.45091,286.97729,0,0,0,149.23613,8.3151045,0.77906597,0.39369649,0.11216939,0.22093406,0.60630351,0.10876466,1094.2628,552.97943,157.55124,310.32025,851.60364,152.76901,0.29166666,0.41176471,15.066,-15.066,0.037767157,0.048453473,0.5859741,0.12961927,0.12961927,0.4140259,0.8703807,0.28440663,823.04932,182.06104,182.06104,581.53381,1222.5221,399.47275,17,0,1,0.037767157,0.048453473,0.91764706,3.2690001,97.42823,79.71682,308.77271,18.439579,30.875572,230.28032,0,35.286369,113.21043,566.54224,32.84446,262.48438,47.255424,102.91858,46.288338,0,148.4968,76.286194,796.82257,278.79999,0.16082302,7.4093909,4.2990451,12.612231,1404.5831,1720.6653,149.23613,0,0,22.730305,974.92114,142.44484,185.53336,1202.635,37337,150,412,0.1612709,0.93940389,1.0,4,4,1 913,O=C1N(C)[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1Cc1ccccc1,Cilengitide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,88.605721,0,0,3,5,8,0,6,0,82,9,17,42,20,136.40869,1.6635207,0,0,27,0,0,40,0,8,7,0,0,2.3904927,-2.6890702,-0.52005476,0.55520809,2.6927624,-2.8556933,-0.49909478,0.51273346,2.6377559,-2.4335144,-0.38556647,0.67877829,2.9439514,54.096279,9,0.20930232,6,83,7,43,6,10,0.23255815,70,0,31.396612,23.93741,17.016144,18.283728,19.793509,13.578001,7.8388228,9.0873537,4,0,0.769068,17,0,-0.85051525,-0.44061813,0.074681424,3.0618129,-1.3710222,-0.41464326,0.054200001,2.9676099,-0.53026873,-0.23387459,0.17533965,3.2972801,38.183884,19.500595,13.49481,27.977219,14.172215,9.7520342,9.4404564,15,9,0,3,-0.76200002,-3.6582,15.32246,0,1,22,0,1,20,4,11.063,-11.063,5.192112,-5.192112,0.05047062,0.07128755,130.44005,68.812881,12.583842,84.633675,75.071831,14.708499,0,19.611166,98.769875,0,0,0,93.598328,15.103115,0.67638838,0.37024322,0.17723064,0.32361162,0.62975675,0.14638099,414.8515,227.08249,108.70145,198.48177,386.25079,89.780327,0.47058824,0.8888889,11.063,-11.063,0.059567928,0.076832682,0.4369739,0.28073564,0.17723064,0.56302607,0.71926439,0.38579544,268.01062,172.18451,108.70145,345.32263,441.14877,236.62119,9,0,2,0.059567928,0.076832682,1,-1.96576,122.95094,39.06279,159.10117,62.264381,7.5963712,51.765594,0,119.88789,56.605217,66.652031,15.17474,143.17329,3.1243138,151.52174,19.113449,32.897186,163.68954,72.817635,99.549217,235.91,0.28107527,6.4262648,3.73558,10.555864,613.33325,765.42773,67.834602,0,0,46.155369,306.8071,95.137726,158.8663,588.66602,5809,65,202,0.08252836,0.91074395,0.3,0,1,0 914,O=C1N(C2CCCCC2)C(=O)NC(=O)[C@H]1CCCC,Bucolome,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,43.915447,1,0,0,1,3,0,0,0,41,1,4,19,11,61.494282,1.4998605,0,0,14,0,0,22,0,2,3,0,0,2.0358222,-2.7893515,-0.50311935,0.44320124,2.7609837,-2.8152621,-0.43989751,0.47861832,2.8400452,-2.5383048,-0.30731151,0.57555789,3.0116937,29.564554,4,0.2,0,42,3,20,6,4,0.2,39,0,13.828063,11.483513,9.3115549,9.5436058,9.1470661,7.3269868,5.509202,5.5985184,1,0,0.72802812,10,0,-0.79600555,-0.42741096,0.065102406,2.7614486,-1.1705108,-0.30164897,0.05605419,2.7737091,-0.53228879,-0.2271463,0.14953719,2.985558,15.39,7.1358023,3.5555556,12.471853,5.7103,2.8173561,3.748317,5,1,1,0,2.497,-3.52229,7.2658134,0,1,12,1,2,6,0,2.6199999,-2.6199999,1.7540064,-1.7540064,0.18919681,0.15838,88.453682,4.2653861,0,8.6190128,25.899061,0,17.440542,26.103939,62.254242,0,0,13.566921,27.270733,0,0.69264185,0.47173542,0.14911136,0.30735815,0.52826458,0.15824679,189.69626,129.19583,40.837654,84.177261,144.67769,43.339603,0.5,1,2.6199999,-2.6199999,0.26335877,0.21755725,0.64968419,0.14911136,0.14911136,0.35031584,0.85088861,0.20120448,177.93129,40.837654,40.837654,95.94223,233.03587,55.104576,5,0,2,0.26335877,0.21755725,1,2.2039001,18.01075,18.471838,51.706402,0,4.4107962,0,0,0,150.94725,57.188232,7.0272698,71.586647,3.1243138,22.421547,3.9819686,0,150.94725,15.347524,33.326015,66.480003,0.5023343,5.321928,2.9961066,8.2176514,273.87354,365.8389,40.700764,0,0,5.6825762,164.7845,43.339603,46.383339,266.341,684,30,94,0.54216444,0.10908785,0.0,0,0,0 915,O=C1N(C=C(C=C1)C)c1ccccc1,Pirfenidone,,,0,Fourches,,,,,,,,,,,,,,,,,,,,0/1,Fourches,Negative,0,30.356724,1,1,0,0,1,0,6,0,25,0,1,14,11,35.023106,1.4009243,0,0,12,0,0,11,0,1,1,0,0,1.9417925,-2.3876312,-0.59476954,0.6385814,2.3363779,-2.3719504,-0.51958936,0.73652196,2.4399762,-2.051846,-0.43287233,0.80918413,2.6783831,14.963277,1,0.06666667,6,26,3,15,2,1,0.06666667,17,0,9.9662552,7.9742641,7.1188021,8.3889055,6.7708569,4.5195789,3.6100423,5.1185918,0,0,0.68901497,7,0,-0.80585182,-0.38429677,0.063494787,2.2694621,-0.95962614,-0.27276957,0.14618099,2.3880818,-0.47641426,-0.20866278,0.18366095,2.5833819,10.515555,4.6799998,2.5344,6.8549366,2.9381301,1.545514,1.4386212,2,0,1,0,1.8279999,-2.4251599,5.6467719,0,1,12,1,2,1,0,2.0710001,-2.0710001,0.9323411,-0.9323411,0.27427876,0.30453286,48.496529,34.123089,0,0,0,12.949531,0,45.466026,49.019615,0,0,0,13.566921,0,0.86977589,0.53065342,0.066628069,0.13022409,0.46934655,0.063596025,177.10526,108.05256,13.566921,26.516451,95.569145,12.949531,0.42857143,0.75,2.0710001,-2.0710001,0.29744086,0.27522936,0.86977589,0.5810073,0.066628069,0.13022409,0.41899267,0.063596025,177.10526,118.3057,13.566921,26.516451,85.31601,12.949531,4,0,2,0.29744086,0.27522936,1,2.4932001,3.1243138,5.2587838,23.862217,0,0,3.185575,0,140.71664,0,36.082764,5.6824999,23.862217,0,3.1243138,3.185575,2.7567475,140.71664,5.2587838,33.326015,20.309999,0.61744827,4.9068904,2.616442,7.3205605,203.6217,268.82724,13.566921,0,0,0,169.27551,12.949531,13.566921,185.226,293,19,70,0.076520868,0.025596892,0.0,0,0,0 916,O=C1N(CC)C(=O)NC1c1ccccc1,Ethotoin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,31.165516,1,1,0,0,2,0,6,0,27,1,3,15,9,43.308666,1.6040246,0,0,11,0,0,12,0,2,2,0,0,1.9888672,-2.440069,-0.59922302,0.62299931,2.5874619,-2.5480576,-0.54707974,0.72484207,2.4981935,-2.1902475,-0.4048495,0.76698947,2.8552177,17.674484,2,0.125,6,28,2,16,3,2,0.125,20,0,10.836499,8.4349184,6.6712084,7.5520415,7.236382,4.9055057,3.1951406,4.1902699,1,1,0.74626714,8,0,-0.7969687,-0.4006483,0.075032063,2.3962216,-1.1376017,-0.28999418,0.14754803,2.4031518,-0.51144183,-0.22325619,0.17276844,2.6597929,11.484375,4.8884296,2.24,7.8226671,3.2282801,1.441923,1.683584,4,1,1,0,1.133,-2.1296,5.6833282,0,1,11,1,2,2,0,3.184,-3.184,1.4619944,-1.4619944,0.22303768,0.22048542,34.519257,25.592316,3.1459606,8.6190128,0,12.949531,17.440542,20.956217,61.274521,0,0,13.566921,13.566921,0.13689101,0.72771722,0.51708204,0.1287764,0.27228278,0.48291799,0.14350639,154.10728,109.50147,27.270733,57.660805,102.26662,30.390074,0.5,1,3.184,-3.184,0.21670854,0.22927135,0.60986519,0.42855272,0.1287764,0.39013481,0.57144725,0.26135841,129.14998,90.753792,27.270733,82.618103,121.0143,55.34737,4,0,2,0.21670854,0.22927135,1,1.3949,18.01075,13.213054,23.862217,18.439579,3.185575,0,0,88.215919,3.9819686,57.188232,5.5212698,47.724434,3.1243138,18.01075,7.1675434,0,88.215919,28.528318,33.326015,49.41,0.59002918,5,2.7151153,7.5209556,211.76808,273.66742,27.133842,0,0,5.6825762,137.65852,30.390074,32.816418,204.22899,353,22,76,0.051420242,0.034089942,0.0,0,0,0 917,O=C1N(CC2CCCc3c2c1ccc3)C1C2CCN(C1)CC2,Palonosetron,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,52.44503,1,0,0,1,2,0,6,0,46,0,2,22,18,61.334126,1.3333505,0,0,19,0,0,24,0,2,1,0,0,1.4059453,-2.906738,-0.53735989,0.56882954,2.8404512,-2.9638512,-0.46691307,0.62918919,2.8242812,-2.6374948,-0.40704265,0.68896788,3.1047695,31.154968,1,0.03846154,6,50,1,26,2,1,0.03846154,43,0,14.681434,13.130738,11.828063,12.526733,10.809663,8.9616613,7.0108204,7.932653,2,2,0.69279957,9,0,-0.85602957,-0.39192328,0.048238009,3.0050828,-0.96687001,-0.29466033,0.1192251,3.0313528,-0.52430177,-0.22233781,0.14598158,3.2551351,14.352071,5.5226827,2.2592151,11.973072,4.5649962,1.8550043,2.4844105,3,0,1,0,2.4200001,-3.3731999,8.6511679,0,1,24,1,5,5,1,2.7780001,-2.7780001,1.3487238,-1.3487238,0.18918808,0.24708089,117.04687,17.061544,0,0,0,12.949531,0,86.563202,24.509808,0,0,0,13.566921,0,0.90240467,0.45874459,0.049933851,0.097595364,0.54125541,0.047661509,245.18143,124.63993,13.566921,26.516451,147.05794,12.949531,0.44444445,0.80000001,2.7780001,-2.7780001,0.19582434,0.29157668,0.69660527,0.20150585,0.049933851,0.30339476,0.79849416,0.25346091,189.26616,54.748711,13.566921,82.431709,216.94916,68.864792,5,0,5,0.19582434,0.29157668,0.36363637,2.6564701,0,11.507411,3.9819686,73.758316,37.829739,18.868406,4.4107962,52.929554,75.473625,0,8.6109505,23.862217,6.2486277,4.4107962,17.94949,0,147.27158,79.017097,0,23.549999,0.49213955,5.7004399,2.990814,8.6493406,271.69788,427.84955,13.566921,0,0,0,225.40823,12.949531,13.566921,296.414,931,41,130,0.13145582,0.12866586,0.3,0,0,0 918,O=C1N(CCC1)C(CC)C(=O)N,Levetiracetam,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,27.219103,1,1,0,0,2,0,0,0,26,1,3,12,6,40.908463,1.5734024,0,0,8,0,0,14,0,2,2,0,0,2.5369716,-2.595582,-0.40814647,0.33283004,2.6942575,-2.7375968,-0.37712255,0.3096852,2.6614332,-2.3402507,-0.18492396,0.42163464,2.9492052,18.540897,3,0.25,0,26,2,12,4,3,0.25,24,0,9.1378279,7.2468376,5.4057775,5.5604777,5.6639023,4.2525406,2.7575836,2.8569367,1,1,0.73887861,5,0,-0.83962107,-0.39208129,0.027674392,2.451529,-1.3706292,-0.33326212,0.037181549,2.4095061,-0.52408266,-0.19392323,0.096651189,2.6804683,10.083333,4.296875,2.25,7.7729988,3.2256289,1.6539845,2.0894008,4,2,1,0,-0.361,-0.69718999,4.5469737,0,1,5,1,1,3,0,2.5999999,-2.5999999,1.3591877,-1.3591877,0.17734832,0.27085134,68.812881,4.2653861,3.1459606,17.238026,25.899061,0,0,17.402626,18.747677,0,0,0,27.133842,6.6511192,0.68470627,0.3694481,0.17847633,0.31529373,0.63055187,0.13681738,129.61256,69.935265,33.784962,59.684025,119.36132,25.899061,0.40000001,0.66666669,2.5999999,-2.5999999,0.21884616,0.30769232,0.50733221,0.17847633,0.17847633,0.49266782,0.82152367,0.31419149,96.036247,33.784962,33.784962,93.260338,155.51163,59.475372,3,0,1,0.21884616,0.30769232,1,-0.12729999,32.897186,13.641881,51.706402,18.439579,0,0,0,0,56.605217,33.326015,4.42204,47.724434,3.1243138,0,3.9819686,32.897186,56.605217,28.957146,33.326015,63.400002,0.65002245,4.5849624,2.2950728,6.8866448,189.29659,230.36531,27.133842,0,0,17.742489,103.83299,25.899061,44.876331,170.21199,190,15,56,0.038448505,0.0021742983,0.0,0,0,1 919,O=C1N(CCC1)CC(=O)N,Piracetam,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,21.031931,1,1,0,0,2,0,0,0,20,1,3,10,4,33.709507,1.6854753,0,0,6,0,0,10,0,2,2,0,0,2.2809298,-2.4863825,-0.45661271,0.37582418,2.6546738,-2.6754985,-0.44606933,0.33306643,2.6277163,-2.2309136,-0.21558677,0.47284764,2.9101415,14.16807,2,0.2,0,20,2,10,2,2,0.2,18,0,7.5604777,5.6694875,3.8284271,3.9831276,4.6983771,3.2600925,1.7071068,1.8164966,0,0,0.78320968,5,0,-0.84155571,-0.42629474,0.057242405,2.2619963,-1.3704864,-0.3676047,0.039833751,2.1990118,-0.52384007,-0.2045553,0.14191574,2.4937837,8.1000004,3.4082839,2.2857144,5.8857021,2.3771563,1.5410827,1.3991234,4,2,1,0,-1.437,-0.16821,3.6174417,0,1,5,1,1,2,0,2.5999999,-2.5999999,1.2730172,-1.2730172,0.18687733,0.28937203,47.485954,21.723097,0,17.238026,25.899061,0,0,8.701313,0,0,0,0,27.133842,6.6511192,0.61452502,0.27440169,0.21820341,0.38547498,0.72559834,0.16727158,95.148392,42.486275,33.784962,59.684025,112.34614,25.899061,0.40000001,0.66666669,2.5999999,-2.5999999,0.21884616,0.30769232,0.33278376,0.21820341,0.21820341,0.66721624,0.78179657,0.44901282,51.525715,33.784962,33.784962,103.3067,121.04745,69.521736,3,0,1,0.21884616,0.30769232,1,-0.9059,32.897186,13.641881,47.724434,36.879158,0,0,0,0,37.736813,0,3.5008399,47.724434,3.1243138,0,0,32.897186,37.736813,47.396725,0,63.400002,0.72192812,4.321928,2.2692847,6.3118234,154.83241,181.50694,27.133842,0,0,17.742489,72.216003,25.899061,44.876331,142.158,121,9,46,0.04092586,0.0020274995,0.0,0,0,1 920,O=C1N(CCCCC(=O)C)C(=O)N(c2ncn(c12)C)C,Pentoxifylline,,,1,Fourches,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,I ,0,Rodgers,,,,2/3,Fourches LiuZ_SIDER Rodgers,Positive,1,41.688274,0,0,1,2,4,0,5,0,38,0,4,20,8,63.501991,1.671105,0,0,13,0,0,18,0,4,3,0,0,1.9412063,-2.615624,-0.31771174,0.16700222,2.6085446,-2.6781657,-0.20153184,0.30911136,2.6602283,-2.367496,-0.041926909,0.42822948,2.8657761,29.811726,5,0.23809524,5,39,3,21,7,5,0.23809524,31,0,14.861443,11.919376,8.905777,9.4222851,9.4304285,6.5346193,2.8535533,3.1522653,0,0,0.76358944,10,0,-0.84114373,-0.42620274,-0.1117996,2.5718055,-1.0014913,-0.29338086,-0.037,2.5658579,-0.52546191,-0.14003062,0.068961859,2.8233836,16.371881,6.8400002,3.4425001,11.857317,4.8622713,2.4138265,2.8826747,7,0,1,0,0.048999999,-1.3125,7.3354607,0,1,10,1,2,5,0,3.3559999,-3.355,1.9783205,-1.9783205,0.16848537,0.16565607,140.88258,21.236927,12.723906,17.890114,0,12.949531,17.440542,36.150303,0,0,0,19.249496,27.133842,0,0.74882513,0.27002025,0.15174952,0.25117484,0.72997975,0.099425338,228.88383,82.533646,46.383339,76.773415,223.1236,30.390074,0.5,1,3.3559999,-3.355,0.21305124,0.16989568,0.46740425,0.17366803,0.17366803,0.53259575,0.82633197,0.35892773,142.86549,53.08289,53.08289,162.79175,252.57436,109.70886,5,1,2,0.21305124,0.16989568,1,1.5506001,3.1243138,37.585285,23.862217,18.439579,26.618963,32.897186,0,16.78553,56.605217,92.413338,7.2856498,71.586647,21.808937,3.1243138,2.7567475,2.3279202,73.390747,34.215927,99.120392,75.510002,0.48464775,5.3923173,3.1697831,8.3343639,305.65723,364.47858,46.383339,0,0,0,171.63191,74.829674,46.383339,278.31198,834,32,102,0.059193805,0.23353094,0.0,0,0,1 921,O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)CC2(C1)CCCC2,Buspirone,,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,0,1,Chen,6/8,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,64.734581,0,0,2,3,5,0,6,0,59,0,5,28,18,87.647545,1.4855517,0,0,21,0,0,31,0,5,2,0,0,1.1176509,-2.7742126,-0.43833649,0.38103488,2.8410897,-2.8852994,-0.36780083,0.32534736,2.9375358,-2.4986317,-0.25825799,0.57027799,3.0888824,44.385418,6,0.19354838,6,62,2,31,5,6,0.19354838,54,0,19.39913,16.684111,13.631546,14.252866,13.651397,10.728034,6.7879872,7.23071,0,0,0.71339202,17,0,-0.85328561,-0.38751704,0.0085875141,2.9109178,-0.98715532,-0.34157282,-0.019235374,2.9300461,-0.53717124,-0.16732121,0.097608075,3.1407695,21.240376,9.8712816,5.3890305,17.313265,7.9816809,4.332541,4.9353199,7,0,1,0,0.80900002,-3.7943399,10.819448,0,1,23,1,4,9,0,4.598,-4.598,2.1283274,-2.1283274,0.10824302,0.14089759,236.2869,12.796158,0,0,41.580635,0,0,60.252483,17.402626,0,0,11.365152,27.133842,0,0.80315602,0.28551874,0.094634488,0.19684398,0.71448123,0.10220949,326.73816,116.1541,38.498993,80.079628,290.6637,41.580635,0.47058824,0.8888889,4.598,-4.598,0.15658982,0.18225315,0.60858744,0.1247583,0.094634488,0.39141253,0.8752417,0.29677805,247.58421,50.753899,38.498993,159.23358,356.06387,120.73459,9,0,4,0.15658982,0.18225315,1,2.0882001,3.1243138,50.337254,47.724434,110.63747,0,0,0,52.071899,150.94725,1.8990928,10.6774,47.724434,39.819687,3.1243138,0,1.8990928,203.01913,121.15504,0,69.639999,0.39893496,5.9541965,3.878947,9.2587519,406.81778,540.39294,38.498993,0,0,0,304.67249,41.580635,38.498993,385.51199,2514,42,148,0.27710742,0.54239714,0.4,0,0,1 922,O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@H]2[C@H]1[C@H]1CC[C@@H]2C1,Tandospirone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,63.400997,0,0,2,3,5,0,6,0,57,0,5,28,18,85.744972,1.5042979,0,0,21,0,0,29,0,5,2,0,0,1.0148479,-2.7702007,-0.5418157,0.57935274,2.9478228,-2.8847723,-0.48381633,0.65121394,2.9840169,-2.4875815,-0.37520486,0.69948745,3.1876171,42.199001,6,0.1875,6,61,2,32,5,6,0.1875,53,0,19.087212,16.37219,13.319627,13.940947,13.720346,10.817057,6.8770099,7.2996597,4,0,0.72839183,16,0,-0.85330307,-0.40390509,0.044515882,2.9546747,-0.98735976,-0.36111751,0.11839013,2.9498305,-0.53950995,-0.20784129,0.14147204,3.1830053,19.933594,8.6257086,3.8797061,16.248095,6.9745407,3.1191111,4.0472498,7,0,1,0,0.13,-3.37885,10.605391,0,1,24,1,5,8,1,4.598,-4.598,2.1186717,-2.1186717,0.11042009,0.14153972,210.35349,12.796158,0,0,41.580635,0,0,68.953796,0,0,0,11.365152,27.133842,0,0.78483808,0.28870949,0.10344101,0.21516193,0.71129048,0.11172092,292.10345,107.45279,38.498993,80.079628,264.73029,41.580635,0.5,1,4.598,-4.598,0.15658982,0.18225315,0.57216328,0.1363681,0.10344101,0.42783672,0.8636319,0.32439569,212.94949,50.753899,38.498993,159.23358,321.42917,120.73459,8,0,5,0.15658982,0.18225315,0.60714287,1.4099,3.1243138,50.337254,47.724434,110.63747,17.643185,0,0,52.071899,94.342026,1.8990928,10.445,47.724434,39.819687,20.767498,0,1.8990928,146.41393,121.15504,0,69.639999,0.40790597,6,3.8253322,9.2586803,372.18307,526.49683,38.498993,0,0,0,266.08118,41.580635,38.498993,383.496,2452,43,156,0.36398894,0.54989308,0.2,0,0,1 923,O=C1N(Cc2ccc(cc2)-c2ccccc2-c2nn[nH]n2)C(=NC12CCCC2)CCCC,Irbesartan,,,1,Fourches,,,,LiuZ_PLOS_SIDER,3,1,,,,,,0,Ekins,,,,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Positive,1,70.072205,0,0,3,5,6,0,17,0,60,2,8,32,22,88.201317,1.470022,0,0,25,0,0,28,0,6,1,0,0,1.1742235,-2.5901768,-0.57899636,0.58794361,2.7944422,-2.5669563,-0.47892767,0.66396868,2.8424962,-2.3377254,-0.43868792,0.82688564,3.0367823,35.527798,7,0.19444445,17,64,2,36,5,7,0.19444445,45,0,21.968044,18.419973,15.275657,16.85516,15.699438,11.529244,9.0200377,10.968875,0,0,0.71857244,15,0,-0.81206673,-0.40354115,0.064839907,2.8616097,-0.96598172,-0.30314302,0.12197958,2.9365158,-0.53139472,-0.19459891,0.21359237,3.1249728,23.728395,10.726644,5.0347223,17.28437,7.7277451,3.5989478,4.1740375,7,1,1,1,5.513,-7.3140502,12.466624,0,1,27,0,5,8,2,4.382,-4.382,2.08781,-2.08781,0.1229133,0.14087155,83.421417,55.846184,11.190562,0,19.809576,12.949531,0,45.889061,142.89085,18.842079,7.6138182,0,19.249496,0,0.87548894,0.56136906,0.046084218,0.12451109,0.43863094,0.078426875,365.69397,234.48531,19.249496,52.008602,183.21727,32.759106,0.46666667,0.875,4.382,-4.382,0.12984939,0.16134185,0.72227395,0.36269552,0.12269754,0.27772605,0.63730448,0.15502852,301.69568,151.49886,51.25108,116.00689,266.20374,64.755814,8,0,5,0.12984939,0.16134185,1,5.0437999,0,60.577518,40.402702,0,3.185575,16.78553,0,153.03012,132.07884,51.765594,12.39637,23.862217,69.776344,16.540485,3.185575,11.884645,291.66388,7.5867038,33.326015,87.129997,0.36708876,6.1699252,3.7259567,9.6982937,417.70258,596.37689,41.83004,0,0,0,295.66953,35.330658,64.410583,428.53998,3125,51,174,0.10473838,0.7901417,0.9,3,3,1 924,O=C1N(Cc2nc(c3c(n2)cccc3)C)C(=O)N(c2nc(n(c12)CC#CC)N1CC(N)CCC1)C,Linagliptin,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,73.074203,0,0,2,4,6,0,15,0,63,1,7,35,20,99.866295,1.5851792,0,0,25,0,0,28,0,8,2,0,0,1.3278455,-2.7560575,-0.48124921,0.51926142,2.6988461,-2.8780422,-0.39547768,0.59780186,2.677084,-2.484246,-0.27068749,0.72194064,2.969434,43.745796,5,0.12820514,16,67,2,39,3,5,0.12820514,48,1,24.689505,20.153734,15.629392,17.258783,16.884249,11.711548,6.3509536,8.1590319,1,1,0.74215466,15,0,-0.83437628,-0.41853148,0.0085741226,2.8623726,-1.363554,-0.35321715,0.092380755,2.8691852,-0.5189209,-0.15970278,0.16276899,3.131995,26.60092,11.396122,5.3065081,18.9671,8.0387049,3.7140286,4.3563118,10,2,1,0,1.424,-5.37292,13.082201,0,1,28,0,5,7,3,6.8379998,-6.8369999,3.061595,-3.061595,0.10899847,0.10652178,138.45435,67.207291,28.428589,33.57169,0,12.949531,17.440542,67.152885,52.573208,15.808495,5.6825762,24.932074,13.566921,6.6511192,0.8440603,0.3847231,0.093204625,0.15593968,0.61527687,0.062735066,408.87906,186.36728,45.150112,75.540184,298.05197,30.390074,0.46666667,0.875,6.8379998,-6.8369999,0.10456274,0.14480035,0.52711099,0.28522575,0.11876539,0.47288901,0.71477425,0.35412362,255.34271,138.16884,57.532242,229.07654,346.2504,171.5443,8,0,5,0.10456274,0.14480035,1,2.830528,39.145817,65.468735,3.9819686,70.9403,31.703632,32.897186,0,75.289841,37.736813,131.62042,13.34569,47.724434,55.379993,6.2486277,45.884533,41.841301,145.18871,46.967896,99.549217,113.48,0.34185782,6.2854023,3.6572235,9.9891882,484.41925,636.7312,44.181568,0,0,0,329.3891,68.452774,61.924061,472.55298,3601,64,192,0.099719249,0.87284052,0.5,1,2,1 925,O=C1N(N(C(=O)C1CCCC)c1ccccc1)c1ccccc1,Phenylbutazone,1,Zhu LD,1,Fourches,,,,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,,,,5/5,Zhu Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,50.579861,0,0,2,3,2,0,12,0,43,0,2,23,17,62.180199,1.4460511,0,0,19,0,0,20,0,2,2,0,0,1.7853974,-2.6090014,-0.59685707,0.70141345,2.6794879,-2.5323577,-0.53807992,0.80591482,2.723053,-2.3750508,-0.41891032,0.85431087,2.9333394,26.420139,5,0.2,12,45,2,25,6,5,0.2,31,0,16.233841,13.183097,11.472174,13.07914,11.236382,8.0167484,6.5140724,8.4150152,0,0,0.70357889,10,0,-0.83111167,-0.38441512,0.081635259,2.6732504,-1.067979,-0.30171204,0.16445385,2.725378,-0.53018636,-0.21605732,0.19305076,2.9499304,17.811199,8.3927336,3.8194444,12.4722,5.7732482,2.5919597,3.1306567,4,0,1,0,4.0760002,-5.2615299,9.1251526,0,1,17,1,3,5,0,2.994,-2.994,1.6790174,-1.6790174,0.15425462,0.16084176,42.653858,56.052963,0,0,0,25.899061,0,57.720928,109.67973,0,0,0,27.133842,0,0.83382577,0.60955775,0.085021652,0.16617422,0.39044222,0.081152566,266.10748,194.5345,27.133842,53.032902,124.60588,25.899061,0.40000001,0.66666669,2.994,-2.994,0.19004676,0.19038077,0.83382577,0.46901894,0.085021652,0.16617422,0.53098106,0.081152566,266.10748,149.68288,27.133842,53.032902,169.4575,25.899061,6,0,3,0.19004676,0.19038077,1,3.7878001,6.0035834,10.517568,47.724434,0,4.4107962,0,0,176.43184,56.605217,38.839512,9.0871,47.724434,0,10.41438,0,5.513495,233.03706,10.517568,33.326015,40.619999,0.45137304,5.643856,3.0811992,8.7939205,319.14038,438.30338,27.133842,0,0,0,250.52652,25.899061,27.133842,308.38098,1109,37,118,0.20723195,0.058181092,0.2,0,0,1 926,O=C1N(N(C)C(=C1)C)c1ccccc1,Phenazone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,30.363516,1,1,0,0,1,0,6,0,26,0,1,14,10,39.138134,1.5053129,0,0,11,0,0,12,0,2,1,0,0,2.0237472,-2.4457886,-0.52845645,0.65356702,2.4528544,-2.5251591,-0.46693248,0.66655129,2.4593034,-2.1358466,-0.36508006,0.80882454,2.7715025,16.716484,1,0.06666667,6,27,2,15,2,1,0.06666667,19,0,10.129392,8.266777,6.9641018,7.9746914,6.6983771,4.5101919,2.9880338,4.2103434,0,0,0.70395142,7,0,-0.84599674,-0.38083988,0.04880999,2.3278968,-1.023582,-0.30995849,0.10136857,2.3957412,-0.49451387,-0.20442577,0.18134202,2.6248901,10.515555,4.2448978,2.0204082,7.3285823,2.8670311,1.3319905,1.5008053,3,0,1,0,1.351,-1.98142,5.5186868,0,1,11,1,2,1,0,2.1400001,-2.1400001,0.97174633,-0.97174633,0.27543396,0.27398217,67.785461,32.291866,0,0,0,12.949531,0,43.257484,36.764713,0,0,0,13.566921,0,0.87166309,0.45296168,0.065662496,0.12833689,0.54703832,0.062674396,180.09952,93.589119,13.566921,26.516451,113.02686,12.949531,0.42857143,0.75,2.1400001,-2.1400001,0.28785047,0.26635513,0.75919026,0.45396245,0.065662496,0.24080975,0.54603755,0.17514725,156.86084,93.795898,13.566921,49.755142,112.82008,36.188221,4,0,2,0.28785047,0.26635513,1,1.7838,3.0017917,8.2605753,23.862217,0,0,35.653934,0,105.85911,0,36.082764,5.5447998,23.862217,3.0017917,3.0017917,2.7567475,2.7567475,105.85911,5.2587838,66.223206,23.549999,0.61744827,4.9068904,2.5538397,7.3288894,206.61598,267.39062,13.566921,0,0,0,171.55798,12.949531,13.566921,188.23,284,20,72,0.11331147,0.02682914,0.0,0,0,0 927,O=C1N(N(C)C(C)=C1C(C)C)c1ccccc1,Propyphenazone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.644276,1,1,0,0,1,0,6,0,35,0,1,17,13,49.163288,1.4046654,0,0,14,0,0,18,0,2,1,0,0,2.1245601,-2.5264509,-0.48038638,0.55294698,2.5731759,-2.5268731,-0.38562006,0.60050124,2.6319973,-2.2831011,-0.30576566,0.72180796,2.8593824,23.275726,2,0.11111111,6,36,2,18,4,2,0.11111111,28,0,12.576985,10.766777,9.4641018,10.422285,8.036581,5.8762174,4.3540592,5.5485473,0,0,0.67603689,8,0,-0.84544075,-0.36707398,0.0074527585,2.5609868,-1.023608,-0.24817465,0.068887398,2.6228054,-0.52323282,-0.17686324,0.15966316,2.8369145,13.432098,5.3254437,2.4197531,10.037908,3.9007273,1.7441678,2.3032434,3,0,1,0,2.3050001,-3.02881,6.8816633,0,1,11,1,2,2,0,2.128,-2.128,1.1026335,-1.1026335,0.24585512,0.24117945,87.596802,28.026482,0,0,0,12.949531,0,43.257484,74.260063,0,0,0,13.566921,0,0.89787906,0.5048365,0.052249338,0.10212097,0.4951635,0.049871627,233.14084,131.08447,13.566921,26.516451,128.57281,12.949531,0.5,1,2.128,-2.128,0.28947368,0.26785713,0.8083815,0.32253873,0.052249338,0.1916185,0.67746127,0.13936917,209.90215,83.749535,13.566921,49.755142,175.90775,36.188221,4,0,2,0.28947368,0.26785713,1,2.8099999,3.0017917,8.2605753,23.862217,0,4.4107962,38.839512,0,88.215919,0,102.73479,6.9229002,23.862217,3.0017917,7.4125876,5.9423227,2.7567475,88.215919,5.2587838,132.87523,23.549999,0.54234898,5.1699252,2.7516141,7.9047651,259.65729,340.67813,13.566921,0,0,0,218.98346,12.949531,13.566921,230.31099,478,28,88,0.016404267,0.044570029,0.0,0,0,0 928,O=C1N(N=C(C1)C)c1ccccc1,Edaravone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,27.26993,1,1,0,0,2,0,6,0,23,0,2,13,8,35.603363,1.5479723,0,0,10,0,0,10,0,2,1,0,0,1.932197,-2.2722135,-0.56865489,0.61280304,2.4735422,-2.3448391,-0.49822628,0.64363533,2.4472847,-2.0285652,-0.3743681,0.81095779,2.7639358,13.87007,1,0.071428575,6,24,2,14,2,1,0.071428575,16,0,9.2591486,7.3965335,6.0938582,6.9746914,6.2708569,4.1927347,3.1177905,4.2103434,0,0,0.72460145,7,0,-0.79544806,-0.38663658,0.074057005,2.2386074,-0.96338373,-0.31757551,0.12236059,2.316936,-0.46677491,-0.20388378,0.18255454,2.5388856,9.5510206,4.0221605,2.0833333,6.3794317,2.5850723,1.2954099,1.268561,3,0,1,0,1.63,-2.0571401,5.0613656,0,1,11,1,2,1,0,1.947,-1.947,0.92072791,-0.92072791,0.27525601,0.29373881,28.026482,36.727795,0,0,0,12.949531,0,43.257484,36.764713,0,9.4210396,0,13.566921,0,0.85326838,0.5700177,0.075074002,0.14673162,0.4299823,0.071657613,154.19751,103.01015,13.566921,26.516451,77.703804,12.949531,0.42857143,0.75,1.947,-1.947,0.29224446,0.29275808,0.76406336,0.46627542,0.12720633,0.23593663,0.53372461,0.10873029,138.07692,84.262482,22.987961,42.637043,96.451485,19.649082,4,0,2,0.29224446,0.29275808,1,1.7992001,3.0017917,8.0155315,23.862217,0,0,16.663008,0,88.215919,18.868406,36.082764,5.1654,23.862217,16.663008,3.0017917,0,2.7567475,107.08433,8.0155315,33.326015,32.669998,0.64772749,4.8073549,2.5552967,7.0959506,180.71396,240.41216,22.987961,0,0,0,130.95897,19.649082,22.987961,174.203,239,16,66,0.040539961,0.033938222,0.0,0,0,1 929,O=C1N(N=NN1CC)CCN1CCC(N(C(=O)CC)c2ccccc2)(CC1)COC,Alfentanil,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,67.303375,0,0,2,3,6,0,6,0,62,0,6,30,19,96.656845,1.5589813,0,0,21,0,0,32,0,6,3,0,0,1.5958692,-2.8285751,-0.4379676,0.40748754,2.7887473,-2.9116104,-0.28412139,0.43630412,2.7321353,-2.5636389,-0.20309786,0.64601147,3.0474424,45.414623,10,0.3125,6,64,3,32,5,10,0.3125,55,0,21.562267,18.158739,14.250712,15.131546,14.541172,10.643456,6.2391109,7.1996188,0,0,0.72500402,15,0,-0.85434824,-0.38084456,-0.07888668,2.9802449,-1.0006793,-0.25615373,0.0048818486,2.9777162,-0.51981956,-0.17006041,0.11443855,3.2247696,24.638672,11.743802,5.8800001,19.434469,9.1827307,4.5693283,5.9487166,9,0,1,0,-0.70499998,-2.8241401,11.459635,1,1,17,0,3,11,2,4.4569998,-4.4569998,2.360137,-2.360137,0.15428807,0.16128305,169.94476,87.859024,0,0,12.949531,0,17.440542,86.979118,55.51239,0,0,13.566921,13.566921,2.503756,0.8695966,0.37393117,0.064384356,0.13040338,0.62606883,0.066019021,400.29529,172.1291,29.637598,60.027672,288.19388,30.390074,0.46666667,0.875,4.4569998,-4.4569998,0.15481265,0.18173659,0.63951778,0.25467145,0.064384356,0.36048222,0.74532855,0.29609787,294.38474,117.23112,29.637598,165.93825,343.09186,136.30064,8,0,3,0.15481265,0.18173659,1,2.9503,3.1243138,19.216637,34.862103,113.12415,0,68.464836,0,88.215919,56.605217,93.270996,11.3838,58.724319,42.20887,3.1243138,0,2.7567475,144.82114,123.21289,102.0359,81.050003,0.37005648,6,3.6520743,9.5165787,460.32297,574.51544,55.956604,0,0,0,351.19885,30.390074,55.956604,416.526,2599,49,152,0.28251988,0.40802911,0.4,2,1,0 930,O=C1N(O)C(=CC(=C1)C)C1CCCCC1,Ciclopirox,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,35.159481,1,1,0,0,2,0,0,0,32,1,3,15,11,45.49358,1.4216744,0,0,12,0,0,17,0,1,2,0,0,1.9934375,-2.7800291,-0.529805,0.5230425,2.730689,-2.651453,-0.47131914,0.52427125,2.870419,-2.528518,-0.36513269,0.66488272,2.9845078,20.202518,1,0.0625,0,33,3,16,2,1,0.0625,30,0,10.836499,9.07026,7.7675848,8.2591486,7.1815405,5.6112099,4.7598724,5.3601732,0,0,0.70519137,7,0,-0.81036288,-0.40501365,0.030762242,2.6174102,-0.93823946,-0.32590511,0.063686892,2.7194614,-0.52883589,-0.21925443,0.15942156,2.8575954,11.484375,4.8884296,2.5714285,9.2630234,3.8771977,2.0115733,2.394305,3,1,1,0,2.2130001,-2.9774499,5.8756547,1,1,12,1,2,3,0,1.592,-1.592,1.1029302,-1.1029302,0.24941449,0.25339299,71.970306,15.230323,0,0,10.324173,12.949531,0,50.613747,26.103939,0,0,0,24.733065,0,0.77347291,0.47871044,0.11670664,0.22652707,0.52128959,0.10982043,163.91832,101.45075,24.733065,48.006767,110.47433,23.273705,0.42857143,0.75,1.592,-1.592,0.38693467,0.35804021,0.77347291,0.27439395,0.11670664,0.22652707,0.72560602,0.10982043,163.91832,58.150963,24.733065,48.006767,153.77412,23.273705,4,0,2,0.38693467,0.35804021,0.33333334,2.6283,0,10.99743,49.46632,0,4.4107962,5.9423227,0,35.286369,94.342026,33.326015,5.78898,23.862217,5.7386465,30.014898,5.9423227,0,129.6284,5.2587838,33.326015,40.540001,0.59002918,5,2.6460435,7.5311775,211.92508,293.92447,13.566921,0,0,0,151.18454,12.949531,30.532444,207.27299,348,22,76,0.19540976,0.021163659,0.0,0,0,0 931,O=C1N(c2c(CCC1NC(CCc1ccccc1)C(OCC)=O)cccc2)CC(O)=O,Benazepril,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,0,Ekins,I ,0,Rodgers,,,,1/5,Zhu LiuR LiuZ_SIDER Ekins Rodgers,Negative,0,67.120201,0,0,2,3,5,0,12,0,59,3,8,31,21,88.821259,1.5054451,0,0,24,0,0,28,0,2,5,0,0,1.6795763,-2.6429596,-0.53088397,0.58551818,2.6746142,-2.822439,-0.48645207,0.67251629,2.6168683,-2.393271,-0.39757472,0.71779013,2.9326274,38.039795,9,0.27272728,12,61,3,33,6,10,0.30303031,46,0,22.216969,17.620914,14.593493,16.225405,14.990402,10.569218,7.8996477,9.881341,2,2,0.73188132,13,0,-0.81006587,-0.39932007,0.069613941,2.8756087,-1.1551129,-0.34507081,0.13522425,2.8726795,-0.51965111,-0.21087533,0.17770864,3.130069,25.619835,13.032024,7.5,19.515562,9.8308191,5.617456,6.1888371,7,2,1,0,3.4000001,-4.3959198,11.878148,0,1,18,1,3,10,0,5.8049998,-5.8049998,2.7649796,-2.7649796,0.10112821,0.11932228,53.618797,85.224007,21.811338,0,23.273705,29.416998,0,70.224915,98.03923,0,0,0,40.837654,10.271297,0.7601217,0.50696558,0.11811147,0.23987833,0.49303442,0.12176686,328.91827,219.37309,51.108952,103.79965,213.34485,52.690701,0.46153846,0.85714287,5.8049998,-5.8049998,0.11352283,0.15503876,0.66062373,0.38320613,0.11811147,0.33937627,0.61679387,0.22126481,285.86374,165.82016,51.108952,146.8542,266.89777,95.745255,7,0,3,0.11352283,0.15503876,0.64516127,2.57304,21.135065,20.749712,90.550476,64.75106,6.37115,37.736813,0,158.78867,37.736813,36.082764,11.68595,82.58654,0,46.52029,14.335087,2.7567475,234.26228,60.115547,33.326015,95.940002,0.36097246,6.044394,3.5382481,9.6492624,432.71793,580.00793,27.133842,0,0,0,301.7926,44.870285,59.95026,424.49698,2701,50,154,0.058743685,0.75133008,0.0,0,0,0 932,O=C1N(c2c(N(c3c1cccc3)C)cccc2)CCN(C)C,Dibenzepin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.784653,1,1,0,0,2,0,12,0,43,0,2,22,17,61.27718,1.4250507,0,0,18,0,0,21,0,3,1,0,0,1.8584167,-2.6223013,-0.52776897,0.58207518,2.53743,-2.7375565,-0.42615247,0.69331008,2.5300741,-2.3316779,-0.40015164,0.72449917,2.8401918,29.855347,3,0.125,12,45,1,24,5,3,0.125,32,0,15.68987,13.282905,11.533015,12.957819,10.592224,7.4773483,4.4047008,6.1329932,0,0,0.68469852,9,0,-0.86001527,-0.33912373,0.04327853,2.7031667,-0.99531674,-0.31388727,0.14122869,2.7885585,-0.51527131,-0.18218581,0.15963611,3.0067611,16.84375,7.2664361,3.4404707,12.476427,5.2991433,2.4807458,3.005199,4,0,1,0,2.6760001,-3.2525401,8.8172331,0,1,17,1,3,3,0,3.6259999,-3.6259999,1.5624411,-1.5624411,0.16672555,0.19627112,86.702995,51.561951,0,0,0,12.949531,0,118.73568,49.019615,0,0,0,13.566921,0,0.92026007,0.54526979,0.040798265,0.079739928,0.45473021,0.038941659,306.02023,181.32222,13.566921,26.516451,151.21448,12.949531,0.44444445,0.80000001,3.6259999,-3.6259999,0.15002757,0.22338665,0.63126725,0.33562055,0.040798265,0.36873275,0.66437942,0.32793447,209.91953,111.60616,13.566921,122.61717,220.93054,109.05025,5,0,3,0.15002757,0.22338665,1,2.9763,6.2486277,8.3830976,0,36.879158,27.047791,98.691559,0,141.14548,0,8.2702427,9.1177502,23.862217,3.1243138,6.2486277,3.185575,8.2702427,141.14548,42.137939,98.691559,26.790001,0.46637034,5.5849624,2.9329231,8.6725864,332.53671,431.41031,13.566921,0,0,0,291.07254,12.949531,13.566921,295.38599,931,41,116,0.20312828,0.24233234,0.0,0,0,0 933,O=C1N(c2ccccc2C)C(=Nc2c1cccc2)C,Methaqualone,0,Zhu Calibration,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,40.497101,0,0,1,1,2,0,12,0,33,0,2,19,14,47.162037,1.4291526,0,0,16,0,0,14,0,2,1,0,0,1.7691672,-2.4096859,-0.55875635,0.60724783,2.3900213,-2.459126,-0.45272973,0.70273453,2.4646084,-2.0714874,-0.40330485,0.76267695,2.7341454,19.562899,1,0.047619049,12,35,2,21,2,1,0.047619049,21,0,13.405413,10.921477,9.6188021,11.120955,9.1815405,6.2268586,4.9047008,6.7876935,0,0,0.70270169,9,0,-0.78359723,-0.38382691,0.061141118,2.4767876,-0.99594575,-0.25541708,0.14208706,2.5883505,-0.47892174,-0.18877795,0.16753642,2.7937498,13.959184,5.7800002,2.6122448,9.2818594,3.747026,1.6599976,1.8304932,3,0,1,0,3.0639999,-4.0771499,7.5342598,0,1,17,1,3,1,0,2.78,-2.78,1.2533706,-1.2533706,0.21244347,0.21267836,25.592316,49.730728,11.190562,0,0,12.949531,0,76.468605,61.274521,0,0,5.6825762,13.566921,0,0.87444609,0.61216259,0.075059719,0.12555392,0.38783741,0.050494209,224.25673,156.99263,19.249496,32.199028,99.463142,12.949531,0.44444445,0.80000001,2.78,-2.78,0.19568345,0.22625899,0.83081061,0.46595666,0.075059719,0.16918938,0.53404337,0.094129659,213.06618,119.49727,19.249496,43.389591,136.9585,24.140093,5,0,3,0.19568345,0.22625899,1,3.7053199,3.1243138,7.5867038,0,0,30.233366,16.78553,0,141.14548,0,72.165527,7.7199502,23.862217,16.78553,3.1243138,6.37115,5.513495,141.14548,7.5867038,66.652031,32.669998,0.51875818,5.3923173,2.8678968,8.2276268,256.45575,356.19809,19.249496,0,0,0,203.10104,24.140093,19.249496,250.30099,640,33,102,0.11062247,0.11882072,0.0,0,0,0 934,O=C1N(c2nc(nc(c2CC1)C)C)Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1,Tasosartan,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,3/3,LiuZ_Pfizer Ekins Chen,Positive,1,62.984653,0,0,3,5,7,0,23,0,52,2,9,31,19,80.490791,1.5478998,0,0,23,0,0,21,0,7,1,0,0,1.1755199,-2.5474322,-0.55904567,0.60471326,2.5599089,-2.5594063,-0.49279124,0.65787184,2.5910563,-2.2693605,-0.40810233,0.81314743,2.8379748,29.195347,4,0.11428571,23,56,1,35,2,4,0.11428571,32,0,21.371668,17.331652,13.740123,15.551678,15.097357,10.165797,7.2093778,9.4956017,0,0,0.74667454,14,0,-0.80341476,-0.40111503,0.061933786,2.6965585,-0.96363872,-0.35627097,0.10680617,2.7979069,-0.50322324,-0.21331537,0.23290248,2.9861987,22.775511,10.092,4.9401388,15.414805,6.733747,3.2618961,3.3483677,8,1,1,0,3.141,-5.89709,11.748701,0,1,28,1,5,4,1,5.1279998,-5.1269999,2.0205996,-2.0205996,0.1135814,0.14455806,62.471806,55.846184,22.381124,0,32.759106,0,0,65.981789,98.03923,18.842079,7.6138182,11.365152,13.566921,0,0.85164297,0.5539397,0.064114615,0.14835702,0.4460603,0.084242396,331.17603,215.409,24.932074,57.691181,173.45822,32.759106,0.5,1,5.1279998,-5.1269999,0.11095944,0.1378974,0.65828943,0.40988275,0.14640899,0.34171057,0.59011722,0.19530156,255.98718,159.38997,56.933655,132.88004,229.47725,75.946373,7,0,5,0.11095944,0.1378974,1,3.6863101,3.1243138,88.696342,40.402702,0,11.455817,18.868406,0,153.03012,18.868406,87.419525,11.62717,23.862217,83.437561,19.664799,11.455817,14.212565,197.32187,5.2587838,66.652031,100.55,0.37643659,6.129283,3.6731293,9.6009712,388.86722,551.06873,47.512615,0,0,0,254.9436,46.521217,70.093155,411.46899,2843,52,170,0.025368983,0.60633683,0.8,1,2,1 935,O=C1N2C(=NC=C1c1[nH]nnn1)C(=CC=C2)C,Pemirolast,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,30.336344,0,0,1,2,6,0,5,0,25,3,9,17,7,43.367348,1.734694,0,0,10,0,0,8,0,6,1,0,0,1.710813,-2.3996542,-0.51702875,0.65848428,2.3932321,-2.444186,-0.43978807,0.66930556,2.4189546,-2.0735874,-0.38364276,0.88121593,2.7195754,13.663656,1,0.052631579,5,27,5,19,2,1,0.052631579,17,0,11.828063,8.9537172,5.809401,6.7151785,8.2708569,4.982573,2.4940169,3.3938468,0,0,0.82855755,8,0,-0.7843495,-0.43055254,0.083023369,2.3133924,-0.95299035,-0.42415443,0.12514241,2.3323541,-0.47639132,-0.18174599,0.2882311,2.6150842,12.055402,4.9382715,2.1717451,7.5450587,2.9893792,1.2798325,1.3267671,7,1,1,0,-0.94,-1.06468,5.871913,0,1,16,1,3,1,0,2.642,-2.641,1.3287553,-1.3287553,0.20252527,0.20126198,46.287991,17.061544,13.399102,19.809576,0,12.949531,0,59.530128,12.254904,9.4210396,0,9.5579309,13.566921,0,0.83130091,0.48789549,0.10814158,0.16869907,0.51210451,0.060557481,177.76428,104.33092,23.124851,36.074383,109.50774,12.949531,0.5,1,2.642,-2.641,0.2331567,0.23513821,0.63306683,0.39887223,0.19561495,0.36693317,0.6011278,0.17131823,135.37416,85.294304,41.83004,78.4645,128.54436,36.63446,4,0,3,0.2331567,0.23513821,1,0.25490001,0,60.454994,40.525223,0,2.3279202,19.971104,0,72.900658,0,33.326015,5.93327,23.862217,69.653824,16.663008,5.513495,3.185575,69.71508,7.5867038,33.326015,87.129997,0.56150466,5.2479277,2.8064349,7.8867788,213.83867,275.43652,32.409,0,0,0,106.04153,35.330658,64.410583,228.215,483,27,92,0.037334111,0.073770501,0.0,0,0,0 936,O=C1N2C(c3c(CC2)cccc3)CN(C1)C(=O)C1CCCCC1,Praziquantel,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,,,,0/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers,Negative,0,53.247032,0,0,1,1,2,0,6,0,47,0,2,23,17,66.315956,1.4109777,0,0,19,0,0,24,0,2,2,0,0,1.4628022,-2.7868435,-0.5287596,0.56667668,2.7588027,-2.8312893,-0.45173877,0.60069984,2.8589425,-2.5334487,-0.39329249,0.70144713,3.0147769,32.112968,2,0.07692308,6,50,2,26,2,2,0.07692308,42,0,15.811191,13.538986,11.828063,12.656489,11.237184,8.8988962,6.8365521,7.857738,1,1,0.70534152,11,0,-0.84628439,-0.3721053,0.052939698,2.8902144,-0.96816689,-0.32521364,0.068735756,2.9144518,-0.52924109,-0.20827274,0.15742627,3.1370747,16.467455,7.0869246,3.2544379,12.946752,5.506537,2.5061879,3.099642,4,0,1,0,2.204,-3.6788299,8.9931612,0,1,22,1,4,3,0,3.348,-3.348,1.7551283,-1.7551283,0.13874426,0.18906112,90.36544,54.726761,0,0,25.899061,0,0,30.521019,75.123558,0,0,0,27.133842,0,0.8254174,0.43710226,0.089323737,0.17458262,0.56289774,0.085258879,250.73677,132.77841,27.133842,53.032902,170.99126,25.899061,0.45454547,0.83333331,3.348,-3.348,0.16995221,0.19713262,0.68477488,0.2652356,0.089323737,0.31522512,0.7347644,0.22590141,208.01384,80.570534,27.133842,95.755836,223.19914,68.621994,6,0,4,0.16995221,0.19713262,1,2.6303699,0,16.766195,47.724434,55.318733,10.781946,18.868406,0,70.572739,98.323997,0,8.7866001,47.724434,6.2486277,4.4107962,10.353119,0,183.78317,65.836304,0,40.619999,0.46357921,5.7004399,3.1904345,8.7655334,303.76968,442.92444,27.133842,0,0,0,232.30864,25.899061,27.133842,312.41299,1134,40,126,0.023932263,0.24077091,0.2,0,0,0 937,O=C1NC(=NC2N(C=NC12)COCCOC(=O)C(N)C(C)C)N,Valacyclovir ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,47.357445,0,0,2,4,6,0,0,0,45,3,9,23,7,77.4104,1.7202312,0,0,13,0,0,22,0,6,4,0,0,1.6346028,-2.6240678,-0.36556834,0.40078184,2.6480365,-2.7798884,-0.33678788,0.38072798,2.611481,-2.3845987,-0.17788023,0.52619946,2.8869441,33.758553,7,0.29166666,0,46,4,24,5,8,0.33333334,42,0,16.982763,13.137406,8.5080719,8.8698788,10.896754,7.3299527,2.8987174,2.9880338,3,3,0.79638082,13,0,-0.83190775,-0.36522108,0.034977049,2.5545554,-1.3711956,-0.35870299,0.054200001,2.4570696,-0.52893031,-0.15950742,0.11967538,2.7880065,19.326389,8.909091,5.2349792,15.216588,6.9329591,4.0377717,4.5867815,10,5,1,0,-1.3332601,-1.10686,8.0440006,0,1,10,1,2,7,1,6.6399999,-6.6399999,3.1265256,-3.1265256,0.089374736,0.11820944,29.857702,92.67395,40.945717,52.321545,0,27.65803,0,0,37.495354,0,0,5.6825762,32.953308,18.309752,0.7496177,0.27949563,0.16852911,0.2503823,0.7205044,0.081853211,253.29427,94.440994,56.945637,84.603668,243.45694,27.65803,0.46153846,0.85714287,6.6399999,-6.6399999,0.099246986,0.14909638,0.32556257,0.16852911,0.16852911,0.67443746,0.83147091,0.50590831,110.00692,56.945637,56.945637,227.89102,280.9523,170.94537,7,0,2,0.099246986,0.14909638,1,-2.0299001,83.805122,18.027655,98.026817,62.349949,4.4107962,33.57106,0,0,0,66.652031,8.2263498,69.724205,36.695374,22.421547,11.517078,65.794373,0,77.253288,83.437561,144.63,0.43892586,5.5849624,3.5829806,8.7011518,337.89792,409.80017,41.00275,0,0,23.425066,118.54149,108.37392,82.170303,326.35699,1440,33,114,0.097231433,0.51890308,0.0,0,0,0 938,O=C1NC(=NC=2NCC(N(C1=2)C=O)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N,Folinic Acid (Leucovorin),0,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,1/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,63.850239,0,0,3,5,8,0,6,0,57,9,17,34,13,102.69128,1.8016013,0,0,20,0,0,23,0,7,7,0,0,1.425463,-2.6623538,-0.61736971,0.6571722,2.6330676,-2.8458023,-0.56324953,0.69132411,2.545774,-2.3868968,-0.46890435,0.79272974,2.9017067,35.21376,10,0.27777779,6,59,7,36,5,11,0.30555555,46,0,24.827698,17.777325,11.369879,12.714814,16.18878,10.159429,4.9383407,6.0993195,2,2,0.83456349,19,0,-0.8275795,-0.48901474,0.11336224,2.6948891,-1.3711504,-0.45221767,0.1624648,2.6509194,-0.51218581,-0.24011634,0.21363376,2.9606616,28.569445,13.5168,7.9979844,19.747738,9.2299156,5.4147315,5.3608809,14,8,0,2,-1.1440001,-2.72506,11.579829,0,1,17,0,3,10,3,9.6479998,-9.6479998,4.2535043,-4.2535043,0.066344649,0.086826272,78.117142,28.738277,42.539486,34.476051,59.325813,55.316059,0,57.720928,0,0,0,5.6825762,68.245277,22.323092,0.53392279,0.34028083,0.21271646,0.46607724,0.65971917,0.25336078,241.59189,153.97188,96.250946,210.89282,298.51282,114.64188,0.47368422,0.89999998,9.6479998,-9.6479998,0.068304315,0.090070479,0.32268643,0.32105076,0.21271646,0.67731357,0.67894924,0.46459711,146.01068,145.27055,96.250946,306.47403,307.21414,210.22308,10,0,3,0.068304315,0.090070479,1,-1.8099,86.929436,49.042652,123.1292,87.649612,27.047791,21.870197,0,70.572739,37.736813,2.7567475,11.71763,119.31108,19.909843,104.8027,16.23418,53.664684,108.30955,64.786743,19.716393,215.55,0.33644459,6.1699252,4.019156,9.8442945,452.48471,567.29773,46.383339,0,0,40.472794,164.45673,108.73769,141.12381,473.44598,4127,54,172,0.052154504,0.24315867,0.1,0,0,0 939,O=C1NC(=NC=2NCC(NC1=2)C(O)C(O)C)N,Tetrahydrobiopterin,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,33.747894,0,0,2,3,4,0,0,0,32,6,10,17,6,56.502789,1.7657121,0,0,9,0,0,15,0,5,3,0,0,1.9893526,-2.6884048,-0.6147508,0.64256853,2.6892276,-2.9020476,-0.64309782,0.57312155,2.5243618,-2.4454374,-0.4568598,0.77032954,2.9244511,19.996105,2,0.11111111,0,33,3,18,5,2,0.11111111,30,0,12.576985,9.2663965,5.4391575,5.7485585,7.9860711,5.2509046,2.1522653,2.3189318,3,3,0.82826513,9,0,-0.82752216,-0.43643343,0.11902986,2.5533185,-1.3711462,-0.47848916,0.10281164,2.4222236,-0.52588755,-0.24148194,0.1878676,2.7906337,13.432098,5.3254437,2.8797061,9.977025,3.8753569,2.0614674,2.2743843,8,7,1,1,-1.99,-0.63897002,5.7301836,0,1,11,1,2,3,1,5.6290002,-5.6290002,2.4858301,-2.4858301,0.10953489,0.1566714,34.519257,25.751976,35.128139,25.857038,36.329918,12.949531,0,18.747677,0,0,0,5.6825762,13.977593,22.186199,0.60573763,0.26216447,0.1810513,0.39426234,0.73783553,0.21321104,140.00409,60.594048,41.846371,91.125824,170.53586,49.279449,0.44444445,0.80000001,5.6290002,-5.6290002,0.10943329,0.15437911,0.25773522,0.1810513,0.1810513,0.74226481,0.81894869,0.56121349,59.570316,41.846371,41.846371,171.55959,189.28354,129.71323,5,0,2,0.10943329,0.15437911,1,-3.0969,137.69989,7.1578765,40.781483,18.439579,0,21.870197,0,0,0,33.326015,5.9405098,23.862217,67.555984,54.032253,22.003935,32.897186,0,25.597454,33.326015,132,0.54234898,5.1699252,2.9013715,7.8777251,231.12991,291.27267,19.249496,0,0,34.790218,80.024094,39.821667,81.173553,241.25099,504,27,88,0.16312554,0.066228591,0.0,0,0,0 940,O=C1NC(=Nc2[nH]cc(c12)CCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N,Pemetrexed,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,59.514652,0,0,3,5,7,0,11,0,52,8,15,31,14,90.626221,1.7428119,0,0,20,0,0,21,0,5,6,0,0,1.3849076,-2.536881,-0.64695698,0.69944388,2.5977221,-2.7052336,-0.55198193,0.76582325,2.5461698,-2.3084011,-0.48479459,0.85431087,2.8210948,29.429346,9,0.27272728,11,54,5,33,5,10,0.30303031,38,0,22.543242,16.344513,11.292529,12.714814,14.740091,9.4445753,5.8676257,7.3409014,1,1,0.81253779,18,0,-0.84322906,-0.48046067,0.12261803,2.6151445,-1.3710452,-0.41070953,0.16445385,2.6458614,-0.51223403,-0.2381821,0.23162945,2.8857546,25.619835,11.92344,7.2391505,17.773281,8.162425,4.9075499,4.6797762,11,7,0,2,1.008,-3.29249,10.91621,0,1,16,0,3,9,2,7.5640001,-7.5650001,3.6031199,-3.6031199,0.07832025,0.1024961,61.778858,27.800856,14.336523,43.095066,36.329918,55.316059,0,55.030827,24.509808,0,5.6825762,0,54.404575,22.459982,0.57950687,0.40446606,0.19180413,0.42049313,0.59553397,0.22868899,232.23451,162.08777,76.864555,168.51054,238.65729,91.645981,0.5,1,7.5640001,-7.5650001,0.094658911,0.11235955,0.40849385,0.41420838,0.24742952,0.59150618,0.58579165,0.34407663,163.70189,165.99196,99.156158,237.04317,234.7531,137.88701,9,0,3,0.094658911,0.11235955,1,0.53724003,68.918686,27.907589,68.491928,50.770454,60.466732,54.522339,0,87.787094,37.736813,2.3279202,10.91511,95.448868,16.78553,103.57748,16.724268,35.225109,163.26071,27.907589,0,186.97,0.36097246,6.044394,3.9467628,9.5729799,400.74506,526.02722,32.816418,0,0,34.790218,162.30118,82.188194,121.87432,427.41699,3252,46,158,0.1308475,0.3202669,0.0,0,0,0 941,O=C1NC(=Nc2n(cnc12)CCC(CO)CO)N,Penciclovir ,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,1/3,Fourches LiuZ_SIDER Rodgers,Negative,0,35.507896,0,0,2,4,5,0,5,0,33,4,9,18,6,58.27784,1.7659951,0,0,10,0,0,15,0,5,3,0,0,1.8741482,-2.647584,-0.60418415,0.66465527,2.6390636,-2.6654732,-0.62536573,0.56392765,2.6701775,-2.4174082,-0.49369946,0.7565639,2.8663683,21.976105,5,0.2631579,5,34,2,19,6,5,0.2631579,27,0,13.120955,9.7047939,5.9831276,6.4222851,8.6513968,5.5770526,2.2247448,2.3914115,0,0,0.81570482,9,0,-0.83536351,-0.46007237,0.12641646,2.491446,-1.3710492,-0.41152591,0.047805421,2.5091577,-0.53014374,-0.23391303,0.19485113,2.7344058,14.409972,6.43787,3.3217993,10.630735,4.6568027,2.3679073,2.7502909,8,5,1,0,-1.592,-0.97408998,6.2749681,0,1,10,1,2,5,0,4.4380002,-4.4369998,2.481235,-2.481235,0.11303245,0.15905683,64.421844,38.29847,4.2653861,43.747154,36.329918,12.949531,0,8.701313,0,0,5.6825762,5.6825762,13.703812,22.186199,0.64506596,0.21860665,0.16241273,0.35493407,0.78139335,0.19252133,165.11674,55.956478,41.572586,90.852036,200.0123,49.279449,0.44444445,0.80000001,4.4380002,-4.4369998,0.16133393,0.19157088,0.35348925,0.22833146,0.184613,0.64651072,0.77166855,0.46189773,90.482216,58.445728,47.255165,165.48656,197.52306,118.2314,5,0,2,0.16133393,0.19157088,1,-1.17,101.67839,25.842499,0,41.852516,31.02976,16.78553,0,16.78553,18.868406,20.767498,6.3459201,23.862217,86.240608,22.421547,2.7567475,35.225109,54.093513,49.010395,0,125.76,0.52150291,5.2479277,3.0568707,8.0305634,255.96878,310.48242,24.932074,0,0,23.425066,89.133041,64.612183,75.490982,253.26199,632,26,90,0.17517212,0.063013501,0.0,0,0,0 942,O=C1NC(=Nc2n(cnc12)COC(CO)CO)N,Ganciclovir,1,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,I ,0,Rodgers,0,1,Chen,4/6,Zhu Fourches LiuR LiuZ_SIDER Rodgers Chen,Positive,1,33.216309,0,0,2,4,6,0,5,0,31,4,10,18,4,57.335403,1.8495291,0,0,9,0,0,13,0,5,4,0,0,1.8741482,-2.5423927,-0.65672719,0.71789032,2.5578449,-2.6732202,-0.71836001,0.56878233,2.4621496,-2.3230274,-0.5362156,0.80559009,2.7629104,21.70569,5,0.2631579,5,32,2,19,6,5,0.2631579,25,0,13.120955,9.4059353,5.276021,5.7151785,8.6513968,5.1931815,1.3164966,1.4831632,0,0,0.86020023,9,0,-0.8275454,-0.45600981,0.1504515,2.3764033,-1.371049,-0.45871735,0.044603854,2.347724,-0.52269965,-0.25975996,0.21321611,2.622874,14.409972,6.43787,3.3217993,10.630735,4.6568027,2.3679073,2.7502909,9,5,1,0,-2.1719999,-0.54413003,5.9686904,0,1,10,1,2,5,1,4.9980001,-4.9970002,2.7760475,-2.7760475,0.10102887,0.14134416,0,59.760288,49.849545,43.747154,36.329918,12.949531,0,0,0,0,5.6825762,5.6825762,13.703812,24.689957,0.63012081,0.19714673,0.17463215,0.36987922,0.80285329,0.19524705,159.03957,49.758919,44.076344,93.355797,202.63644,49.279449,0.44444445,0.80000001,4.9980001,-4.9970002,0.14325731,0.17010206,0.29021978,0.24148417,0.19714673,0.70978022,0.75851583,0.5126335,73.25013,60.949482,49.758919,179.14523,191.44588,129.38631,5,0,2,0.14325731,0.17010206,1,-1.8336,101.67839,25.842499,17.468536,41.852516,26.618963,16.78553,0,16.78553,0,22.825352,6.0225201,34.862103,86.240608,18.01075,9.2253971,35.225109,37.282959,49.010395,0,134.99001,0.52150291,5.2479277,3.0568707,8.0305634,252.39536,296.71463,27.435829,0,0,23.425066,59.275021,91.161674,77.994736,255.23399,632,26,90,0.099322923,0.063703783,0.0,0,0,1 943,O=C1NC(=Nc2n(cnc12)COC(COC(=O)C(N)C(C)C)CO)N,Valganciclovir,1,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,49.919445,0,0,3,5,7,0,5,0,47,4,11,25,8,82.535797,1.7560807,0,0,14,0,0,22,0,6,5,0,0,1.7692353,-2.6272292,-0.45276988,0.43630901,2.6301918,-2.7792351,-0.39234817,0.46828729,2.6120429,-2.3900304,-0.28784746,0.58299261,2.8606207,33.758553,8,0.30769232,5,48,3,26,6,9,0.34615386,40,0,18.560114,14.00727,8.9307213,9.4472294,11.828607,7.6839194,3.0932057,3.3045304,2,2,0.81118715,13,0,-0.82754481,-0.40919173,0.029116899,2.5649295,-1.3710611,-0.37922096,0.054200001,2.5237195,-0.52955139,-0.19558924,0.12960717,2.7917237,21.301775,9.7962961,5.7362962,16.533936,7.5177526,4.3646693,4.9719214,11,6,0,2,-1.43926,-1.57695,8.6772575,0,1,10,0,2,8,2,6.3080001,-6.3070002,3.4210997,-3.4210997,0.081979759,0.11469346,29.857702,67.171638,67.08757,43.747154,26.005747,27.65803,0,0,37.495354,0,5.6825762,5.6825762,27.270733,26.077291,0.69017565,0.28099617,0.16228952,0.30982432,0.7190038,0.14753482,251.04199,102.20853,59.030602,112.69437,261.52783,53.663776,0.46153846,0.85714287,6.3080001,-6.3070002,0.11350666,0.15696844,0.39827904,0.20867789,0.17791231,0.60172099,0.79132211,0.42380866,144.86858,75.90374,64.713173,218.8678,287.83264,154.15462,7,0,2,0.11350666,0.15696844,1,-1.2994,109.19035,33.587963,56.312611,41.852516,31.02976,16.78553,0,16.78553,0,89.477379,8.6911802,69.724205,60.855377,22.421547,13.207365,68.122292,37.282959,56.755859,66.652031,167.08,0.41335541,5.7004399,3.5811715,8.972435,363.73636,436.84985,41.00275,0,0,23.425066,127.00001,108.37392,95.737228,354.367,1706,37,124,0.088969089,0.40346745,0.0,0,0,0 944,O=C1NC(=Nc2n(cnc12)COCCO)N,Acyclovir,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,I ,0,Rodgers,0,1,Chen,4/6,Zhu Fourches LiuR LiuZ_SIDER Rodgers Chen,Positive,1,29.320723,0,0,1,3,5,0,5,0,27,3,8,16,3,49.963688,1.8505069,0,0,8,0,0,11,0,5,3,0,0,1.8808812,-2.4527788,-0.53490835,0.45526421,2.4375148,-2.6352277,-0.50332719,0.42650267,2.4209383,-2.2190487,-0.31204748,0.63657498,2.6754191,19.519278,4,0.23529412,5,28,2,17,6,4,0.23529412,21,0,11.543606,8.3813715,4.6986704,5.1378284,7.7195454,4.61343,1,1.1666666,0,0,0.85382634,9,0,-0.82764775,-0.44890094,0.080042757,2.2853262,-1.3710475,-0.44312176,0.047797289,2.2737942,-0.51811105,-0.2061602,0.17410903,2.5472012,12.456747,5.5576558,2.8311112,8.8106642,3.8308983,1.913875,2.1095474,8,4,1,0,-1.599,-0.74667001,5.3532133,0,1,10,1,2,4,0,4.3179998,-4.3169999,2.3895311,-2.3895311,0.11737069,0.16436031,0,55.494904,44.944618,43.747154,26.005747,12.949531,0,0,0,0,5.6825762,5.6825762,13.703812,16.922417,0.66569108,0.18651783,0.16127689,0.33430892,0.81348217,0.17303203,149.86925,41.991379,36.308804,75.264084,183.14195,38.955276,0.44444445,0.80000001,4.3179998,-4.3169999,0.16581751,0.19689599,0.30641729,0.2362242,0.18651783,0.69358271,0.76377577,0.50706488,68.984741,53.181942,41.991379,156.14859,171.95139,114.15721,5,0,2,0.16581751,0.19689599,1,-1.1945,76.293167,25.842499,10.999887,41.852516,26.618963,16.78553,0,16.78553,0,22.825352,5.4218402,34.862103,60.855377,18.01075,2.7567475,35.225109,37.282959,49.010395,0,114.76,0.56510133,5.0874629,2.9565868,7.6789293,225.13333,263.76324,27.435829,0,0,23.425066,50.816502,91.161674,64.427818,225.20799,453,22,80,0.064024106,0.078301974,0.0,0,0,1 945,O=C1NC(=Nc2n(cnc12)COCCOC(=O)C(N)C(C)C)N,Valacyclovir,1,Zhu Calibration,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,46.023861,0,0,2,4,6,0,5,0,43,3,9,23,7,75.27533,1.7505891,0,0,13,0,0,20,0,6,4,0,0,1.635645,-2.6233108,-0.43601823,0.29383004,2.619385,-2.7728493,-0.32633692,0.34755892,2.6115654,-2.3840415,-0.16341957,0.52131355,2.8544343,31.57214,7,0.29166666,5,44,3,24,5,8,0.33333334,36,0,16.982763,12.982706,8.3533716,8.8698788,10.896754,7.1041679,2.7767091,2.9880338,1,1,0.80302608,13,0,-0.82764429,-0.38380125,0.010511426,2.4749959,-1.3710598,-0.30819997,0.054200001,2.4484859,-0.5289194,-0.17575252,0.12608258,2.7088089,19.326389,8.909091,5.2349792,14.648012,6.6608653,3.8735101,4.242106,10,5,1,0,-0.86625999,-1.77949,8.0635157,0,1,10,1,2,7,1,5.6279998,-5.6269999,3.0345888,-3.0345888,0.09242139,0.12169846,29.857702,62.90625,62.182644,43.747154,15.681574,27.65803,0,0,37.495354,0,5.6825762,5.6825762,27.270733,18.309752,0.71884137,0.28067812,0.15235355,0.28115863,0.71932185,0.12880509,241.87167,94.440994,51.263062,94.602661,242.03336,43.339603,0.46153846,0.85714287,5.6279998,-5.6269999,0.12722103,0.17593744,0.41787195,0.20250043,0.16924213,0.58212805,0.7974996,0.41288593,140.60318,68.1362,56.945637,195.87115,268.33813,138.92552,7,0,2,0.12722103,0.17593744,1,-0.66030002,83.805122,33.587963,49.84396,41.852516,31.02976,16.78553,0,16.78553,0,89.477379,8.0904999,69.724205,35.47015,22.421547,6.7387161,68.122292,37.282959,56.755859,66.652031,146.85001,0.43892586,5.5849624,3.5829806,8.7011518,336.47433,403.89847,41.00275,0,0,23.425066,118.54149,108.37392,82.170303,324.341,1440,33,114,0.03064701,0.31776124,0.0,0,0,1 946,O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N,Folic acid,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,-1,0,Chen,1/6,Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Negative,0,58.621067,0,0,3,5,9,0,12,0,51,8,17,32,13,92.711189,1.8178664,0,0,19,0,0,19,0,7,6,0,0,1.3585092,-2.5364006,-0.64237922,0.62289441,2.5976453,-2.7051673,-0.58074826,0.65904099,2.545783,-2.3082786,-0.42394635,0.818156,2.8206985,29.882933,9,0.2647059,12,53,5,34,5,10,0.29411766,36,0,23.250347,16.531834,10.585422,12.007708,15.223254,9.334919,4.7640724,6.0993195,1,1,0.8385278,19,0,-0.82661998,-0.49047202,0.10065842,2.5359912,-1.3710402,-0.42563128,0.16246964,2.5615771,-0.51216185,-0.2403,0.2380691,2.8062141,26.602076,12.63015,8.0332413,18.008688,8.4332123,5.3118439,4.7459712,13,7,0,2,-0.97246999,-2.0253401,10.950717,0,1,17,0,3,9,2,8.9879999,-8.9879999,3.8671057,-3.8671057,0.072973758,0.095498875,56.394047,49.037785,11.764974,52.366165,36.329918,55.316059,0,57.720928,0,0,5.6825762,11.365152,54.541466,22.323092,0.56429911,0.367291,0.21371293,0.43570086,0.63270897,0.22198793,232.96648,151.63321,88.229706,179.87569,261.20895,91.645981,0.47368422,0.89999998,8.9879999,-8.9879999,0.073319979,0.096684471,0.36323914,0.34621438,0.22747746,0.63676083,0.65378559,0.4092834,149.96043,142.9319,93.912285,262.88171,269.91025,168.96944,10,0,3,0.073319979,0.096684471,1,0.092500001,68.918686,79.489395,51.706402,50.770454,56.423504,16.78553,0,87.787094,37.736813,23.524246,11.05141,95.448868,50.35659,86.791954,12.681039,55.992607,143.96349,27.907589,0,208.99001,0.35236704,6.0874629,4.0232964,9.6594086,412.84216,526.40356,44.181568,0,0,34.790218,164.45673,82.188194,133.23947,441.40399,3626,48,162,0.031331979,0.11982104,0.0,0,0,0 947,O=C1NC(=O)C(=C1c1c2c(n(c1)C1CCN(CC1)Cc1ncccc1)cccc2)c1c2c(n(c1)C)cccc2,Enzastaurin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,82.760994,0,0,3,4,4,0,24,0,68,1,5,39,30,99.456383,1.4625939,0,0,32,0,0,29,0,5,2,0,0,1.0594627,-2.7757189,-0.54111707,0.60371816,2.7107961,-2.7555223,-0.46215221,0.70045042,2.7750716,-2.5078638,-0.40649989,0.75567293,2.9736261,41.539001,5,0.11111111,26,74,3,45,2,5,0.11111111,45,0,26.509497,21.80114,18.695787,21.363232,19.080521,13.448537,9.4407759,12.582483,0,0,0.72089684,18,0,-0.87232417,-0.40566564,0.063114703,2.9645615,-1.1736387,-0.29183728,0.14226079,3.0614867,-0.51909447,-0.19672115,0.17042349,3.2589719,27.810369,11.942608,5.34375,19.512478,8.2950783,3.6848009,4.1501932,7,1,0,2,5.6609998,-5.8408298,15.121503,0,1,37,0,7,7,3,5.71,-5.71,2.6708658,-2.6708658,0.097345725,0.13069829,193.88264,75.09742,0,8.6190128,0,25.899061,0,66.422241,85.784325,0,0,0,32.953308,0,0.87956327,0.37891504,0.067436337,0.12043672,0.62108493,0.053000383,429.80566,185.15988,32.953308,58.852371,303.49814,25.899061,0.5,1,5.71,-5.71,0.10788091,0.14185639,0.65840149,0.44829974,0.13597472,0.34159848,0.55170023,0.20562376,321.73318,219.06526,66.445137,166.92484,269.59277,100.4797,9,1,7,0.10788091,0.14185639,1,5.6533999,18.01075,34.225597,47.724434,36.879158,9.1278973,0,0,261.52344,41.718781,51.336765,15.32027,47.724434,23.708029,18.01075,13.109866,15.805352,301.8945,47.396725,32.897186,72.160004,0.32414764,6.4918532,3.8757021,10.280728,488.65802,715.24384,32.816418,0,0,5.6825762,401.25638,25.899061,38.498993,515.617,5007,69,222,0.11233517,0.80555892,0.9,3,4,0 948,O=C1NC(=O)CC1(CC)C,Ethosuximide,,,,,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/5,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,22.358723,1,1,0,0,2,0,0,0,21,1,3,10,5,32.533432,1.5492111,0,0,7,0,0,11,0,1,2,0,0,2.6355355,-2.6112072,-0.23065601,0.15689197,2.7327211,-2.573359,-0.19593075,0.20136654,2.7413051,-2.3904328,-0.042461574,0.24179308,2.9682868,14.601277,1,0.1,0,21,2,10,5,1,0.1,19,0,7.776021,6.23071,4.9142137,5.0689139,4.582334,3.4260151,2.517767,2.6111369,1,1,0.74437511,5,0,-0.77089489,-0.33431962,-0.063063763,2.3939188,-1.1748004,-0.27550507,-0.018897016,2.3927341,-0.52620441,-0.14175385,0.0096214348,2.613111,8.1000004,2.5599999,1.3827161,6.2517467,1.9120265,1.005124,1.1953505,3,1,1,0,0.25999999,-0.98185998,3.767395,0,1,5,1,1,1,0,1.63,-1.63,0.99796599,-0.99796599,0.23410423,0.29716352,51.355175,0,0,8.6190128,25.899061,0,0,8.701313,37.495354,0,0,0,27.270733,0,0.66631371,0.46107131,0.17114736,0.33368632,0.53892869,0.16253895,106.17085,73.4674,27.270733,53.169796,85.873245,25.899061,0.40000001,0.66666669,1.63,-1.63,0.34907976,0.34969324,0.61222196,0.17114736,0.17114736,0.38777804,0.82885265,0.2166307,97.551842,27.270733,27.270733,61.788807,132.06992,34.518074,3,0,1,0.34907976,0.34969324,1,0.4492,18.01075,10.517568,47.724434,0,0,0,0,0,37.736813,66.652031,3.6164701,47.724434,0,18.01075,0,0,37.736813,10.517568,66.652031,46.169998,0.72192812,4.321928,2.0376725,6.3528209,159.34065,189.649,27.133842,0,0,5.6825762,90.433891,25.899061,32.816418,141.17,108,13,50,0.24661222,0.0019369277,0.0,0,0,1 949,O=C1NC(=O)CCC1(CC)c1ccc(N)cc1,Amino-glutethimide ,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,37.352688,1,1,0,0,2,0,6,0,33,2,4,17,11,50.359291,1.5260391,0,0,13,0,0,16,0,2,2,0,0,2.0895324,-2.6744092,-0.55662149,0.52139044,2.7144699,-2.7416649,-0.51708364,0.48183733,2.727854,-2.4314747,-0.37294596,0.67692918,2.9612164,19.407312,2,0.11111111,6,34,2,18,4,2,0.11111111,26,0,12.466255,9.8245678,7.9307213,8.7591486,8.0813522,5.7860575,4.5891342,5.5328054,1,1,0.72748888,9,0,-0.81316888,-0.41740289,0.069439702,2.6433663,-1.334293,-0.30445886,0.073067449,2.6871021,-0.52081853,-0.22201997,0.1667418,2.8973858,13.432098,5.3254437,2.5599999,9.6168928,3.7254407,1.7578785,2.1074803,4,3,1,0,1.955,-2.52475,6.567863,1,1,12,1,2,2,0,3.273,-3.2739999,1.5032213,-1.5032213,0.15817705,0.20107141,53.789337,17.061544,17.238026,8.6190128,25.899061,0,0,44.120975,43.257484,0,0,0,27.270733,6.6511192,0.75473911,0.49732137,0.13907683,0.24526086,0.50267863,0.10618404,184.08638,121.30031,33.921852,59.820915,122.60699,25.899061,0.44444445,0.80000001,3.273,-3.2739999,0.17384662,0.27489311,0.64872736,0.34910807,0.13907683,0.35127261,0.6508919,0.21219578,158.22934,85.150009,33.921852,85.677956,158.75729,51.7561,5,0,2,0.17384662,0.27489311,1,1.3532,50.90794,10.517568,47.724434,0,3.185575,0,0,70.572739,56.605217,36.082764,6.52071,47.724434,0,18.01075,3.185575,2.7567475,160.07513,10.517568,33.326015,72.190002,0.54234898,5.1699252,2.8054883,7.8951802,243.90729,319.29422,27.133842,0,0,23.425066,148.976,25.899061,50.558907,232.28299,484,29,88,0.16527982,0.0098769311,0.0,0,0,0 950,O=C1NC(=O)CCC1(CC)c1ccccc1,Glutethimide,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Fourches LiuZ_Pfizer Ekins,Positive,1,35.585896,1,1,0,0,2,0,6,0,31,1,3,16,11,44.87101,1.4474519,0,0,13,0,0,15,0,1,2,0,0,2.1144831,-2.6742945,-0.5581457,0.58944309,2.7142646,-2.7415445,-0.51960087,0.64356232,2.7272871,-2.4314339,-0.40066063,0.74137938,2.9608591,18.974106,2,0.11764706,6,32,2,17,4,2,0.11764706,24,0,11.596012,9.3245678,8.0080719,8.8889055,7.6875057,5.586699,4.6784506,5.7163086,1,1,0.71323597,8,0,-0.77419585,-0.38978377,0.063597366,2.6217828,-1.1706184,-0.28222266,0.10910928,2.6616652,-0.52084553,-0.21605732,0.16579963,2.8720889,12.456747,5.1041665,2.3397613,9.045125,3.619416,1.6297325,2.0461295,3,1,1,0,2.6270001,-2.80387,6.2990909,0,1,12,1,2,2,0,2.523,-2.5239999,1.301025,-1.301025,0.18275982,0.22775306,47.089787,21.326929,0,8.6190128,25.899061,0,0,19.611166,80.022194,0,0,0,27.270733,0,0.76866496,0.55214369,0.11865152,0.23133507,0.44785628,0.11268355,176.6691,126.9041,27.270733,53.169796,102.93479,25.899061,0.5,1,2.523,-2.5239999,0.22552517,0.22583202,0.73116469,0.3948583,0.11865152,0.26883531,0.6051417,0.15018378,168.05008,90.753792,27.270733,61.788807,139.0851,34.518074,4,0,2,0.22552517,0.22583202,1,1.771,18.01075,10.517568,47.724434,0,3.185575,0,0,88.215919,56.605217,33.326015,6.0794702,47.724434,0,18.01075,3.185575,0,144.82114,10.517568,33.326015,46.169998,0.56510133,5.0874629,2.6632733,7.7305541,229.83888,304.62289,27.133842,0,0,5.6825762,158.08495,25.899061,32.816418,217.26799,401,27,82,0.26148829,0.022785291,0.0,0,0,1 951,O=C1NC(=O)CCC1N1C(=O)c2c(cccc2)C1=O,Thalidomide,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,3/3,Fourches LiuR LiuZ_SIDER,Positive,1,34.955929,0,0,1,1,4,0,6,0,29,1,5,19,9,49.55645,1.7088431,0,0,13,0,0,10,0,2,4,0,0,1.771106,-2.5872607,-0.58569288,0.56424803,2.674722,-2.7639561,-0.57259613,0.59189141,2.5887368,-2.3524947,-0.39612481,0.72965157,2.9171107,17.40407,1,0.047619049,6,31,4,21,2,1,0.047619049,21,0,13.568549,9.8811712,7.3009648,8.2840929,9.0922241,5.8997359,3.8778272,4.9663267,1,1,0.830365,9,0,-0.76919621,-0.49387941,0.062819786,2.5326152,-1.1707928,-0.39621431,0.10390528,2.474566,-0.51118076,-0.24518788,0.19424941,2.7889202,13.959184,5.4131112,2.3801653,9.2992849,3.5162098,1.5156988,1.7209599,6,1,1,0,0.34799999,-2.7271399,6.5591936,0,1,16,1,3,1,0,3.79,-3.79,1.869122,-1.869122,0.14049929,0.15800245,25.762857,25.744009,3.1459606,8.6190128,12.949531,38.848595,0,33.211121,24.509808,0,0,0,54.404575,0,0.5325492,0.49351999,0.23946153,0.46745077,0.50648004,0.22798924,120.99277,112.1255,54.404575,106.2027,115.06996,51.798122,0.44444445,0.80000001,3.79,-3.79,0.15013193,0.15039578,0.48076573,0.45522118,0.23946153,0.51923424,0.54477882,0.27977273,109.2278,103.42419,54.404575,117.96767,123.77128,63.563099,5,0,3,0.15013193,0.15039578,1,0.087800004,18.01075,24.159449,51.706402,0,54.095581,0,0,70.572739,37.736813,0,6.3113699,95.448868,3.1243138,18.01075,10.353119,0,108.30955,21.035135,0,83.550003,0.51875818,5.3923173,2.8902111,8.2214184,227.19547,310.98734,54.267685,0,0,5.6825762,105.9676,51.798122,59.95026,258.233,643,33,104,0.083160438,0.045947045,0.0,0,0,1 952,O=C1NC(=O)CCC1N1Cc2c(cccc2N)C1=O,Lenalidomide,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,2/2,LiuR LiuZ_SIDER,Positive,1,37.254311,1,0,0,1,3,0,6,0,32,2,5,19,10,54.278793,1.6962123,0,0,13,0,0,13,0,3,3,0,0,1.7226183,-2.618423,-0.56632906,0.53333992,2.6832469,-2.7646639,-0.51900202,0.55895007,2.6349008,-2.3722098,-0.34811196,0.71046245,2.9350793,19.065691,1,0.047619049,6,34,3,21,2,1,0.047619049,25,0,13.568549,10.18003,7.4307213,8.2840929,9.075387,6.0971284,3.8980472,4.8745747,1,1,0.79901719,9,0,-0.82517081,-0.47839388,0.058760233,2.6022313,-1.334471,-0.3538473,0.1013108,2.6047368,-0.51231152,-0.23172672,0.18991755,2.8648782,13.959184,5.4131112,2.4921579,9.5278053,3.6084325,1.630731,1.809497,6,3,1,0,-0.177,-2.06071,6.7540212,1,1,16,1,3,1,0,4.3540001,-4.3540001,1.8978208,-1.8978208,0.13481539,0.16984014,50.071812,25.592316,20.383986,8.6190128,25.899061,12.949531,0,33.211121,12.254904,0,0,0,40.837654,6.6511192,0.63489163,0.39309254,0.20082323,0.36510837,0.60690743,0.16428514,150.13315,92.954796,47.488773,86.337364,143.51572,38.848595,0.44444445,0.80000001,4.3540001,-4.3540001,0.13068444,0.20670648,0.45645365,0.36563554,0.20082323,0.54354638,0.63436449,0.34272313,107.93783,86.462021,47.488773,128.53268,150.0085,81.043915,5,0,3,0.13068444,0.20670648,1,0.29620001,50.90794,18.900665,51.706402,0,30.233366,0,0,52.929554,37.736813,21.196325,6.7104602,71.586647,3.1243138,18.01075,10.353119,2.7567475,142.00313,15.776351,0,92.5,0.51875818,5.3923173,2.940696,8.2118835,236.47052,324.47986,40.700764,0,0,23.425066,117.15816,38.848595,64.125832,259.26498,659,32,104,0.037040271,0.034590945,0.0,0,0,1 953,O=C1NC(=O)CN(C1)C(CN1CC(=O)NC(=O)C1)C,Dexrazoxane ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Fourches LiuZ_SIDER Rodgers,Negative,0,37.636688,0,0,1,2,6,0,0,0,35,2,8,19,7,61.471157,1.7563188,0,0,11,0,0,16,0,4,4,0,0,1.8429521,-2.7259653,-0.48202726,0.38338059,2.6868045,-2.9002211,-0.47565418,0.34275085,2.5510175,-2.4569643,-0.27474248,0.49477506,2.9491522,26.603312,3,0.15000001,0,36,4,20,4,3,0.15000001,32,0,13.991199,10.640305,7.112884,7.4222851,8.9355612,6.0556464,2.3998122,2.6185918,1,1,0.81810457,9,0,-0.83135957,-0.47849357,0.070066504,2.6362329,-1.1719304,-0.51831716,-0.010606766,2.5053287,-0.52064067,-0.22776084,0.14015192,2.8685691,15.39,6.6352043,4.5,11.826164,5.018024,3.3609841,3.1233673,8,2,1,0,-2.2420001,-1.13097,6.5215349,0,1,12,1,2,3,0,4.8800001,-4.8800001,2.288635,-2.288635,0.1054731,0.12886281,41.930603,86.892387,0,17.238026,51.798122,0,0,18.747677,0,0,0,0,54.541466,0,0.60781759,0.27029175,0.20114996,0.39218241,0.72970825,0.19103247,164.80869,73.289146,54.541466,106.33959,197.85915,51.798122,0.44444445,0.80000001,4.8800001,-4.8800001,0.11659836,0.1659836,0.28937334,0.20114996,0.20114996,0.71062666,0.79885006,0.50947672,78.463081,54.541466,54.541466,192.6852,216.60681,138.14374,5,0,2,0.11659836,0.1659836,1,-2.7083001,36.0215,27.283762,99.430832,92.197891,0,0,0,0,0,33.326015,6.37744,95.448868,6.2486277,36.0215,3.9819686,0,0,113.23302,33.326015,98.82,0.5023343,5.321928,3.095973,8.1933117,271.14828,327.9202,54.267685,0,0,11.365152,137.60553,51.798122,65.632835,268.27298,736,26,96,0.46713355,0.025998132,0.0,0,0,0 954,O=C1NC(=O)N(c2ncn(c12)C)C,Theobromine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,23.658344,1,1,0,0,3,0,5,0,21,1,4,13,3,38.587181,1.8374848,0,0,7,0,0,8,0,4,2,0,0,2.1864398,-2.3987832,-0.40492865,0.28777495,2.4350753,-2.6250503,-0.28681675,0.40983206,2.3658948,-2.0881677,-0.15698251,0.52724165,2.7363653,16.601656,0,0,5,22,2,14,2,0,0,15,0,9.5854216,7.2354875,4.5773501,5.0165076,6.1090608,3.7135005,0.5,0.66666669,0,0,0.83756173,6,0,-0.8409673,-0.45864016,-0.048501439,2.2600362,-1.1698163,-0.34380859,0.04089392,2.2250965,-0.48539487,-0.17140485,0.13187854,2.5350873,9.5510206,3.2925169,1.4268727,6.1684279,2.0390365,0.85230362,0.96751153,6,1,1,0,-0.801,-0.79431999,4.399972,0,1,10,1,2,0,0,2.8559999,-2.855,1.6101176,-1.6101176,0.20539343,0.20354173,72.069695,21.236927,4.2653861,26.509127,0,12.949531,17.440542,0,0,0,0,19.249496,13.703812,0,0.66203254,0.17582177,0.17582177,0.33796743,0.82417822,0.16214567,124.08113,32.953308,32.953308,63.343384,154.47121,30.390074,0.5,1,2.8559999,-2.855,0.25035015,0.19964974,0.27261445,0.21156709,0.21156709,0.72738558,0.7884329,0.51581848,51.094627,39.652859,39.652859,136.32988,147.77165,96.677025,3,0,2,0.25035015,0.19964974,1,0.078900002,21.135065,28.773361,0,0,26.618963,32.897186,0,16.78553,0,59.087322,4.47542,47.724434,18.684622,21.135065,2.7567475,2.3279202,16.78553,10.088739,65.794373,67.230003,0.64772749,4.8073549,2.2675824,7.1367445,187.42451,215.10892,32.816418,0,0,5.6825762,74.498474,66.371155,38.498993,180.16699,214,21,70,0.1169481,0.020564578,0.0,0,0,1 955,O=C1NC(=O)NC(=O)C1(C(CCC)C)CC=C,Secobarbital,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,37.728275,1,0,0,1,3,0,0,0,35,2,5,17,9,54.691818,1.5626234,0,0,12,0,0,18,0,2,3,0,0,2.9531031,-2.7181702,-0.52218437,0.46413714,2.7619309,-2.8167326,-0.45794946,0.51810694,2.780694,-2.4840128,-0.31531173,0.58398992,2.9926615,23.871725,5,0.29411766,0,35,4,17,8,5,0.29411766,31,0,13.052042,10.207872,7.9831276,8.6378279,7.9844351,5.763803,4.1514306,4.619391,1,1,0.7369113,8,0,-0.79479033,-0.44070053,0.088610202,2.6991408,-1.1839163,-0.32327604,0.091867693,2.6986403,-0.53239864,-0.21699049,0.16090421,2.9231017,15.058824,6.25,2.8797061,11.276384,4.5878906,2.0804636,3.0432246,5,2,1,0,1.9220001,-3.55197,6.4524984,0,1,7,1,1,5,0,3.2780001,-3.2780001,1.801343,-1.801343,0.18264465,0.15417702,55.45002,12.796158,0,17.238026,25.899061,0,17.440542,17.402626,58.451572,22.301268,0,13.566921,27.407623,0,0.68534076,0.51923132,0.15291645,0.31465927,0.48076868,0.16174281,183.63966,139.13,40.974545,84.314148,128.82381,43.339603,0.5,1,3.2780001,-3.2780001,0.21049421,0.17388652,0.49204549,0.2818796,0.2818796,0.50795448,0.7181204,0.22607489,131.84547,75.530716,75.530716,136.10835,192.4231,60.577629,4,0,1,0.21049421,0.17388652,1,1.3511,36.0215,15.347524,47.724434,0,4.4107962,0,0,17.643185,56.605217,122.61504,6.3000398,71.586647,0,40.432297,0,0,74.248398,15.347524,98.752823,75.269997,0.52255934,5.0874629,2.6705234,7.924077,267.95383,323.35913,40.700764,0,0,11.365152,153.66786,43.339603,52.065914,238.28699,472,30,82,0.19085059,0.041658182,0.0,0,0,0 956,O=C1NC(=O)NC(=O)C1(CC(C)C)CC=C,Butalbital,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,34.634689,1,0,0,1,3,0,0,0,32,2,5,16,8,51.191364,1.5997301,0,0,11,0,0,16,0,2,3,0,0,2.8831143,-2.6910677,-0.52306479,0.46526277,2.7375619,-2.8000729,-0.44296071,0.53119171,2.7505939,-2.456655,-0.31599969,0.58571279,2.9686055,21.685312,4,0.25,0,32,4,16,7,4,0.25,28,0,12.344935,9.5007658,7.276021,7.9307213,7.4195566,5.1989245,3.5865521,4.0545125,0,0,0.75020915,7,0,-0.79602224,-0.4278411,0.084642276,2.6206355,-1.1839302,-0.32455727,0.10659591,2.6107187,-0.53274667,-0.21793094,0.16168179,2.8458354,14.0625,5.5576558,3.0297265,10.322754,3.9874763,2.1365933,2.5726085,5,2,1,0,1.48,-3.0367501,5.9697442,0,1,7,1,1,4,0,3.2780001,-3.2780001,1.7477752,-1.7477752,0.18824245,0.15890686,46.919247,12.796158,0,17.238026,25.899061,0,17.440542,17.402626,49.750259,22.301268,0,13.566921,27.407623,0,0.66371423,0.52021295,0.16342638,0.33628577,0.47978702,0.17285939,166.40758,130.4287,40.974545,84.314148,120.29304,43.339603,0.42857143,0.75,3.2780001,-3.2780001,0.21049421,0.17388652,0.45713383,0.30125317,0.30125317,0.54286617,0.69874686,0.241613,114.61339,75.530716,75.530716,136.10835,175.19101,60.577629,4,0,1,0.21049421,0.17388652,1,0.96100003,36.0215,15.347524,47.724434,0,4.4107962,0,0,17.643185,37.736813,122.61504,5.8383398,71.586647,0,40.432297,0,0,55.379993,15.347524,98.752823,75.269997,0.54356444,5,2.593709,7.746243,250.72173,298.92996,40.700764,0,0,11.365152,137.85938,43.339603,52.065914,224.25999,402,26,78,0.17607032,0.011573501,0.0,0,0,1 957,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,Phenobarbital,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,,,,,,,,,,,,,,0,1,Chen,4/4,Zhu Fourches LiuR Chen,Positive,1,33.727516,1,1,0,0,3,0,6,0,29,2,5,17,9,48.08746,1.6581883,0,0,12,0,0,12,0,2,3,0,0,2.2186267,-2.5613515,-0.55450386,0.55760205,2.6591647,-2.7842083,-0.50674492,0.67126656,2.6011665,-2.3223538,-0.38156867,0.7004329,2.8980157,17.312485,2,0.11111111,6,30,3,18,4,2,0.11111111,21,0,12.466255,9.3186026,7.0938582,8.052042,8.1082258,5.3337164,3.7213438,4.7431822,0,0,0.78021657,8,0,-0.76103753,-0.43633094,0.086986333,2.5332735,-1.183949,-0.3545354,0.1554832,2.5106981,-0.51807946,-0.21506928,0.16946924,2.7875495,13.432098,5.3254437,2.2907231,9.0361023,3.4842544,1.4656065,1.8520046,5,2,1,0,1.7180001,-2.94871,6.2230406,0,1,12,1,2,2,0,3.5829999,-3.5840001,1.7586164,-1.7586164,0.18709083,0.15777408,21.326929,21.326929,0,17.238026,25.899061,0,17.440542,10.909853,80.022194,0,0,13.566921,27.407623,0,0.6414271,0.56097502,0.17425737,0.35857293,0.43902496,0.18431555,150.82393,131.9066,40.974545,84.314148,103.23149,43.339603,0.5,1,3.5829999,-3.5840001,0.19257605,0.15904018,0.56811684,0.44423941,0.17425737,0.43188316,0.55576056,0.25762576,133.58591,104.4576,40.974545,101.55218,130.68048,60.577629,4,0,2,0.19257605,0.15904018,1,0.70039999,36.0215,15.347524,47.724434,0,3.185575,0,0,88.215919,18.868406,57.188232,6.0092402,71.586647,0,36.0215,3.185575,0,107.08433,15.347524,33.326015,75.269997,0.54234898,5.1699252,2.6406655,7.9212403,235.13809,297.65964,40.700764,0,0,11.365152,126.46796,43.339603,52.065914,232.239,458,31,88,0.040816724,0.031119695,0.0,0,0,1 958,O=C1NC(=O)NC(=O)C1(CCC(C)C)CC,Amobarbital,,,0,Fourches,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Fourches LiuR,Negative,0,35.968273,1,0,0,1,3,0,0,0,34,2,5,16,8,53.106453,1.5619545,0,0,11,0,0,18,0,2,3,0,0,2.7542472,-2.7155349,-0.44874597,0.42035809,2.7466221,-2.801281,-0.22709027,0.398238,2.784966,-2.4790614,-0.2536512,0.50697476,2.9779871,23.871725,4,0.25,0,34,3,16,8,4,0.25,31,0,12.344935,9.9234152,7.6986704,7.9307213,7.4195566,5.5895348,3.9771624,4.0545125,0,0,0.74229819,8,0,-0.80192953,-0.40528625,0.070592225,2.6577754,-1.1838952,-0.30572593,0.018506758,2.6649346,-0.53454983,-0.20702699,0.14020142,2.8754804,14.0625,5.5576558,3.0297265,10.916496,4.2351041,2.276736,2.8895311,5,2,1,0,2.1270001,-3.3893499,6.0206399,0,1,6,1,1,4,0,2.6900001,-2.6900001,1.6934904,-1.6934904,0.19427644,0.16400579,68.246178,0,0,17.238026,25.899061,0,17.440542,26.103939,56.243034,0,0,13.566921,27.407623,0,0.66561288,0.48908904,0.16250369,0.33438712,0.51091093,0.17188343,167.83118,123.32152,40.974545,84.314148,128.82381,43.339603,0.5,1,2.6900001,-2.6900001,0.25650558,0.21189591,0.59724742,0.16250369,0.16250369,0.40275255,0.83749634,0.24024887,150.59315,40.974545,40.974545,101.55218,211.17078,60.577629,4,0,1,0.25650558,0.21189591,1,1.1849999,36.0215,15.347524,47.724434,0,4.4107962,0,0,0,56.605217,123.84026,5.8477402,71.586647,0,40.432297,0,0,56.605217,15.347524,99.978043,75.269997,0.54356444,5,2.7250171,7.7256527,252.14532,304.83167,40.700764,0,0,11.365152,137.85938,43.339603,52.065914,226.276,418,26,78,0.1472947,0.015086449,0.0,0,0,0 959,O=C1NC(=O)NC(=O)C1([C@H](CC)C)CC,Butabarbital,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,32.874687,1,1,0,0,3,0,0,0,31,2,5,15,7,49.605919,1.6001909,0,0,10,0,0,16,0,2,3,0,0,2.9540889,-2.7145865,-0.44577876,0.41662633,2.7645109,-2.8205047,-0.2263958,0.398238,2.7702558,-2.4844022,-0.25146329,0.50145274,2.9932625,21.685312,3,0.2,0,31,3,15,7,3,0.2,28,0,11.637828,9.2163086,6.9915638,7.2236147,6.9844351,5.1544132,3.5420406,3.619391,1,0,0.75694406,7,0,-0.78840333,-0.45529017,0.087343358,2.6495953,-1.1839066,-0.35475871,0.018506758,2.6333318,-0.53184986,-0.20602089,0.13798249,2.8674319,13.066667,4.8884296,2.0978148,9.957201,3.6460276,1.5372759,2.4202819,5,2,1,0,1.6849999,-2.87413,5.5617108,0,1,6,1,1,3,0,2.6900001,-2.6900001,1.641151,-1.641151,0.20047238,0.16923144,59.715405,0,0,17.238026,25.899061,0,17.440542,8.701313,64.944344,0,0,13.566921,27.407623,0,0.6410839,0.48792568,0.17442416,0.35891613,0.51207429,0.18449196,150.59909,114.6202,40.974545,84.314148,120.29304,43.339603,0.42857143,0.75,2.6900001,-2.6900001,0.25650558,0.21189591,0.56770349,0.17442416,0.17442416,0.43229651,0.82557583,0.25787234,133.36107,40.974545,40.974545,101.55218,193.93869,60.577629,4,0,1,0.25650558,0.21189591,0.73333335,0.7949,36.0215,15.347524,47.724434,0,4.4107962,0,0,0,37.736813,123.84026,5.3860402,71.586647,0,40.432297,0,0,37.736813,15.347524,99.978043,75.269997,0.56650949,4.9068904,2.4415553,7.5653939,234.91324,280.4025,40.700764,0,0,11.365152,122.05088,43.339603,52.065914,212.24899,324,28,74,0.11952671,0.011122975,0.0,0,0,0 960,O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,Phenytoin,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,0,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Positive,1,38.205517,1,1,0,0,2,0,12,0,31,2,4,19,13,47.957176,1.5470057,0,0,15,0,0,12,0,2,2,0,0,1.8609511,-2.4036336,-0.64884627,0.69777596,2.5789814,-2.4748666,-0.53807992,0.80591482,2.5287292,-2.1174004,-0.49986199,0.85431087,2.8520715,16.354485,2,0.095238097,12,33,2,21,2,2,0.095238097,19,0,13.294683,10.089999,8.2735023,9.8804693,9.2320175,5.9796157,4.5713673,6.4990187,0,0,0.74600089,8,0,-0.78786528,-0.39797416,0.079514876,2.5389903,-1.1955063,-0.28879461,0.16445385,2.5899959,-0.45881784,-0.21605732,0.19305076,2.8236132,13.959184,5.7800002,2.4921579,8.988946,3.6209722,1.5277853,1.7130907,4,2,1,0,2.4489999,-3.67628,7.2331095,0,1,17,1,3,2,0,4.1469998,-4.1479998,1.7174132,-1.7174132,0.18861255,0.18423699,0,42.653858,0,17.238026,0,12.949531,17.440542,4.4170794,122.54904,0,0,13.566921,13.703812,0.13689101,0.76375902,0.63098365,0.11202528,0.23624095,0.36901638,0.12421568,186.858,154.37375,27.407623,57.797699,90.28196,30.390074,0.5,1,4.1469998,-4.1479998,0.16638534,0.17598842,0.69330072,0.63098365,0.11202528,0.30669928,0.36901638,0.19467399,169.61998,154.37375,27.407623,75.035721,90.28196,47.628101,4,0,3,0.16638534,0.17598842,1,2.0811,36.0215,10.088739,23.862217,0,6.37115,0,0,176.43184,0,23.862217,7.0455399,47.724434,0,36.0215,6.37115,0,176.43184,10.088739,0,58.200001,0.51875818,5.3923173,2.7179372,8.2504387,244.6557,338.16718,27.133842,0,0,11.365152,162.50203,30.390074,38.498993,252.27299,617,32,102,0.14196417,0.0084402114,0.0,0,0,1 961,O=C1NC(C)=C(C=C1C#N)c1ccncc1,Milrinone,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,31.223137,0,0,1,1,4,0,6,0,25,2,6,16,10,39.792641,1.5917057,0,0,12,0,0,9,0,3,1,0,0,1.9815674,-2.3779552,-0.62264681,0.59094197,2.3569036,-2.4579754,-0.53807992,0.63974047,2.433017,-2.063971,-0.36972544,0.84905601,2.6760342,13.436863,1,0.05882353,6,26,3,17,2,2,0.11764706,16,1,11.543606,8.6894264,6.8867512,8.1293917,7.7195454,4.7654958,3.3213673,4.6185918,0,0,0.74488479,8,0,-0.81335545,-0.42794859,0.096366771,2.2944014,-1.1351657,-0.29637444,0.16445385,2.3756068,-0.47810328,-0.21605732,0.19305076,2.5961766,12.456747,5.5576558,2.8311112,7.6635628,3.2946074,1.6317768,1.5780269,4,1,1,0,0.54100001,-1.90281,6.0633926,0,1,12,1,2,2,0,2.793,-2.793,1.1837882,-1.1837882,0.22504772,0.27444798,55.196079,21.326929,22.508045,8.6190128,0,12.949531,0,57.720928,0,0,17.742489,0,19.249496,0.13689101,0.84991407,0.44024166,0.089981161,0.15008591,0.55975831,0.060104743,183.11348,94.849808,19.386389,32.335918,120.5996,12.949531,0.5,1,2.793,-2.793,0.22055137,0.22198354,0.63333887,0.38432077,0.17233223,0.36666116,0.61567926,0.19432892,136.45248,82.801682,37.128876,78.996925,132.64772,41.86805,4,0,2,0.22055137,0.22198354,1,1.3923841,18.01075,22.044313,23.862217,47.661102,3.185575,5.9423227,0,90.543839,0,33.326015,5.8669701,23.862217,47.844887,18.01075,25.729645,3.185575,87.358269,5.2587838,33.326015,65.779999,0.56510133,5.0874629,2.7857592,7.7127361,215.4494,283.56601,23.425066,0,0,0,130.75812,33.249039,42.674564,211.224,425,24,80,0.28133035,0.073134787,0.0,0,0,0 962,O=C1NC(CCCNC(N)=N)C(=O)NC(\C=C\C(=C\C(C(OC)Cc2ccccc2)C)\C)C(C)C(=O)NC(CCC(=O)N(C)C(=C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C1C)C(O)=O,Microcystin-LR,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,156.20668,0,0,3,5,13,0,6,0,145,13,26,71,39,230.22766,1.5877769,0,0,49,0,0,74,0,10,12,0,0,2.5862358,-2.6811635,-0.51570016,0.55292606,2.6941681,-2.8646057,-0.45419219,0.55265045,2.6913927,-2.4325807,-0.37183708,0.66598904,2.9371657,97.37532,15,0.20833333,6,146,13,72,6,16,0.22222222,127,0,53.697212,42.127983,32.126511,34.463009,33.264851,23.521751,15.324763,17.592697,10,10,0.74242413,24,0,-0.850559,-0.40835735,0.058897387,3.2357421,-1.3710248,-0.35986221,0.074140586,3.1821187,-0.53313166,-0.22081274,0.1581182,3.4687324,67.110336,34.701168,24.474857,51.142769,26.336378,18.522293,18.970638,22,12,0,3,1.988,-7.9678102,26.57267,0,1,35,0,1,34,4,16.416,-16.416,7.9938536,-7.9938536,0.035393745,0.047395743,249.2762,93.358612,22.429354,101.8717,98.345528,42.366531,0,83.210464,216.28743,0,0,0,134.29909,25.648193,0.71824449,0.43055773,0.14989066,0.28175551,0.56944227,0.13186485,766.43378,459.44516,159.94728,300.65933,607.64795,140.71207,0.45833334,0.84615386,16.416,-16.416,0.040143762,0.051778752,0.49905825,0.26680416,0.1937585,0.50094175,0.73319584,0.30718327,532.54163,284.70486,206.75836,534.55151,782.38824,327.79312,13,1,2,0.040143762,0.051778752,0.67605633,0.82804,158.97244,57.325821,256.1203,69.21003,20.82876,93.091782,0,172.81744,94.342026,265.3829,26.36116,225.75984,3.1243138,226.16086,39.488358,32.897186,254.35591,72.641083,333.66394,340.64001,0.18714742,7.1699252,4.3239779,12.078135,1067.0931,1340.4589,97.472198,0,0,57.520523,615.05054,135.74529,227.0029,995.18896,25036,112,340,0.062215142,0.97892767,0.4,4,4,1 963,O=C1NC2CCC3C4CCC(C(=O)NC(C)(C)C)[C@]4(CCC3[C@]2(C=C1)C)C,Finasteride,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,68.288551,0,0,2,2,2,0,0,0,63,2,4,27,21,82.409409,1.3080859,0,0,23,0,0,36,0,2,2,0,0,1.5374403,-2.9542758,-0.46806112,0.38633195,2.9660604,-2.9227557,-0.40898266,0.34828648,3.0359728,-2.6990664,-0.2845729,0.52508104,3.2194245,42.591454,1,0.033333335,0,66,3,30,4,3,0.1,63,0,19.61252,17.60059,15.784093,16.198307,12.544296,10.862444,9.4155207,9.8112974,7,5,0.67833972,13,0,-0.84231228,-0.36774254,0.02287532,3.3569312,-1.1625922,-0.28654748,0.0088260043,3.415211,-0.53938961,-0.21324332,0.12238195,3.583843,20.280001,6.7680135,3.3361549,17.631147,5.8507757,2.8719163,3.8205881,4,2,1,0,3.556,-5.3316302,10.69465,0,1,20,1,4,2,0,3.0239999,-3.0239999,1.9269383,-1.9269383,0.12704773,0.18221253,135.37292,12.796158,0,17.238026,25.899061,0,0,120.70582,49.750259,0,0,0,27.133842,0.27378201,0.86302465,0.508425,0.070425861,0.13697536,0.49157497,0.066549502,335.86319,197.86369,27.407623,53.306686,191.30617,25.899061,0.46153846,0.85714287,3.0239999,-3.0239999,0.2037037,0.24140212,0.77915668,0.13340558,0.10191572,0.22084334,0.86659443,0.11892763,303.2243,51.917431,39.662529,85.94558,337.25244,46.283047,7,0,4,0.2037037,0.24140212,0.2962963,3.8145001,36.0215,10.517568,51.706402,0,17.643185,0,0,35.286369,113.21043,166.63008,10.68424,47.724434,0,53.664684,3.9819686,0,148.4968,10.517568,166.63008,58.200001,0.41024774,5.9068904,3.3858409,9.2150469,389.16986,549.21301,27.133842,0,0,11.365152,289.04391,25.899061,38.498993,372.55298,1726,53,158,0.17198007,0.16628271,0.4,1,0,0 964,O=C1NC=Nc2[nH]ncc12,Allopurinol,1,Zhu Calibration,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,0,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,16.669172,0,0,1,1,4,0,5,0,14,3,7,10,2,25.693329,1.8352377,0,0,5,0,0,4,0,4,1,0,0,2.073715,-2.1991715,-0.63071263,0.78543007,2.2726383,-2.4522712,-0.56817305,0.81801653,2.2524769,-1.8633509,-0.45497149,0.97996056,2.5815432,7.9708281,0,0,5,15,2,11,1,0,0,8,0,6.9746914,4.957376,2.6547005,3.1462643,4.8770099,2.7450857,0.78867513,1.0749149,0,0,0.88275123,4,0,-0.82040495,-0.4510375,0.18091945,1.9928701,-1.1686157,-0.41279098,0.25099763,1.993367,-0.44138721,-0.21483253,0.31805101,2.2856121,6.6942148,2.5599999,1.12,3.9514463,1.4083333,0.5809375,0.55649537,5,2,1,0,-0.106,-0.83503002,3.3224695,0,1,10,1,2,0,0,2.4549999,-2.4549999,1.2378323,-1.2378323,0.21172431,0.25270495,0,42.24823,6.4739256,28.428589,0,12.949531,0,0,0,0,9.4210396,5.6825762,17.442276,0.13689101,0.70507926,0.26618317,0.189454,0.29492077,0.73381686,0.10546676,86.571785,32.682781,23.261742,36.211273,90.100273,12.949531,0.25,0.33333334,2.4549999,-2.4549999,0.2916497,0.28798372,0.3149929,0.34374881,0.23462054,0.6850071,0.65625119,0.45038655,38.675789,42.206532,28.807428,84.107269,80.576523,55.299839,3,0,2,0.2916497,0.28798372,1,-0.18709999,18.01075,21.921791,33.448536,0,27.047791,16.78553,0,17.214357,0,2.3279202,3.4205899,23.862217,33.448536,34.673759,3.185575,2.3279202,17.214357,5.2587838,16.78553,70.139999,0.76016748,4.4594316,1.9512278,6.3517823,122.78306,154.19293,19.249496,0,0,5.6825762,22.508045,48.930611,43.774151,136.114,105,12,52,0.14767547,0.0084446222,0.0,0,0,1 965,O=C1NCC(N)C(=O)NC(CO)C(=O)NC(CNC(=O)CC(N)CCCN)C(=O)N\C(=C\NC(=O)N)\C(=O)NC1C1NC(=NCC1)N,Capreomycin,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/2,LiuR LiuZ_SIDER,Negative,0,95.154892,0,0,3,5,12,0,0,0,91,14,26,47,17,158.59494,1.7428017,0,0,25,0,0,44,0,14,8,0,0,2.3770514,-2.6786544,-0.55528879,0.5826447,2.687423,-2.9365945,-0.57569838,0.575804,2.63165,-2.4184372,-0.38932109,0.68970609,2.9360156,58.107109,10,0.20833333,0,92,9,48,7,12,0.25,83,0,35.095284,25.544329,14.905413,15.731322,22.246529,14.667431,6.329752,6.7659864,6,6,0.81470257,19,0,-0.84297585,-0.44716302,0.10233145,3.0062425,-1.3712081,-0.43803248,0.11049074,2.8375323,-0.52481997,-0.2475712,0.17896602,3.2433357,43.164932,22.741699,15.832178,32.088997,16.790289,11.63203,11.46348,22,19,0,3,-8.7770004,-0.95485997,16.188013,0,1,23,0,1,22,5,15.574,-15.574,7.0135021,-7.0135021,0.045281142,0.05596099,115.08941,77.81266,70.997475,119.10973,75.071831,12.949531,17.440542,39.296265,0,0,0,13.566921,87.084099,42.118267,0.62980223,0.2715221,0.21291792,0.37019774,0.7284779,0.15727983,422.30554,182.06555,142.76929,248.23119,488.47116,105.4619,0.47368422,0.89999998,15.574,-15.574,0.044304609,0.063567482,0.24590059,0.23789182,0.21291792,0.75409943,0.76210821,0.5411815,164.88538,159.5152,142.76929,505.65134,511.02151,362.88205,10,0,2,0.044304609,0.063567482,1,-8.2348003,333.95718,38.28175,167.06511,94.68457,0,19.542276,0,17.214357,75.473625,23.862217,16.472839,167.03551,42.170757,144.086,26.64856,164.48593,92.687981,132.96632,0,378.42001,0.2579309,6.5849624,3.9171677,10.87676,670.53674,820.81122,100.65102,0,0,80.945587,233.68684,110.81931,248.39101,668.71698,8138,72,224,0.15087451,0.77481443,0.0,0,0,0 966,O=C1NCNC(=O)C1(CC)c1ccccc1,Primidone,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,NA ,,Rodgers,-1,0,Chen,2/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Negative,0,34.259102,1,1,0,0,2,0,6,0,30,2,4,16,9,46.884197,1.5628066,0,0,12,0,0,14,0,2,2,0,0,2.2089972,-2.6111631,-0.5806883,0.61274594,2.6680562,-2.8458133,-0.56203675,0.65688914,2.6056914,-2.3540072,-0.41998002,0.73076057,2.9144423,18.540897,2,0.11764706,6,31,2,17,4,2,0.11764706,23,0,11.596012,9.1174612,7.3009648,8.181798,7.7143793,5.336699,3.7213438,4.7431822,0,0,0.73615551,7,0,-0.83176595,-0.39226258,0.08054848,2.5564198,-1.1711459,-0.35864347,0.14578906,2.5343828,-0.51989633,-0.22663017,0.17622747,2.8113942,12.456747,5.1041665,2.0799999,8.71418,3.4767408,1.3885763,1.8935591,4,2,1,0,1.483,-2.2109399,6.1460733,0,1,12,1,2,2,0,3.493,-3.494,1.6331298,-1.6331298,0.14812925,0.20670059,21.326929,47.541039,0,17.238026,25.899061,0,0,10.909853,80.022194,0,0,0,27.133842,0.27378201,0.76857865,0.51375031,0.11898524,0.23142134,0.48624972,0.11243609,177.03804,118.33968,27.407623,53.306686,112.00506,25.899061,0.42857143,0.75,3.493,-3.494,0.17177212,0.2089296,0.61697388,0.39458546,0.11898524,0.38302612,0.60541451,0.26404089,142.11668,90.890686,27.407623,88.22805,139.45404,60.820423,4,0,2,0.17177212,0.2089296,1,0.53789997,36.0215,10.517568,47.724434,18.01075,3.185575,0,0,88.215919,18.868406,33.326015,5.9563398,47.724434,0,36.0215,3.185575,0,107.08433,28.528318,33.326015,58.200001,0.56510133,5.0874629,2.5213044,7.750102,230.34473,296.48083,27.133842,0,0,11.365152,126.46796,50.689579,38.498993,218.256,385,29,82,0.051772669,0.015688634,0.0,0,0,0 967,O=C1N[C@H](CC1)C(=O)N[C@@H](Cc1nc[nH]c1)C(=O)N1CCC[C@@H]1C(=O)N,Protirelin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,52.637447,0,0,3,5,6,0,5,0,48,5,11,26,11,82.46093,1.717936,0,0,16,0,0,22,0,6,4,0,0,1.6538109,-2.5670457,-0.55975962,0.47185567,2.7361259,-2.8084064,-0.54959106,0.45068529,2.6875045,-2.3067946,-0.35064292,0.6208092,2.9876819,32.502556,7,0.25,5,50,4,28,4,8,0.2857143,41,0,18.681435,14.234162,9.6293917,10.275657,12.452397,8.6262636,4.5865521,4.9494896,3,0,0.80037409,11,0,-0.84795332,-0.42442989,0.061516527,2.7702956,-1.3706205,-0.41045395,0.052131563,2.6734016,-0.52477676,-0.2289632,0.17926201,3.0052876,20.727041,9.4674559,5.2992001,14.956237,6.7351375,3.7316318,3.8743196,10,5,1,0,-2.7160001,-1.65224,9.1995411,0,1,15,1,3,7,1,6.0669999,-6.0669999,3.1320245,-3.1320245,0.078835256,0.11753985,98.525497,44.998024,13.703267,43.095066,51.798122,0,0,26.103939,0,0,0,5.6825762,54.267685,7.0617924,0.65585804,0.26971695,0.19410507,0.34414193,0.73028308,0.15003687,226.4258,93.11599,67.012054,118.81017,252.11998,51.798122,0.45454547,0.83333331,6.0669999,-6.0669999,0.093786053,0.13186088,0.41737103,0.24221426,0.24221426,0.58262897,0.75778574,0.3404147,144.09149,83.621078,83.621078,201.14447,261.6149,117.52339,6,0,3,0.093786053,0.13186088,1,-1.80813,68.918686,40.944977,124.1803,18.439579,2.7567475,18.868406,0,33.999886,75.473625,0,8.9316502,95.448868,19.909843,52.80703,14.702654,32.897186,128.34192,39.474712,0,150.28,0.41210872,5.8073549,3.2788389,9.1456223,345.23596,452.77576,54.267685,0,0,29.107641,146.4397,76.588638,94.740479,362.38998,1657,35,134,0.06675075,0.1888172,0.0,0,0,0 968,O=C1Nc2c(C1)c(ccc2)CCN(CCC)CCC,Ropinirole,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,47.165031,1,0,0,1,2,0,6,0,43,1,3,19,15,57.290283,1.3323323,0,0,16,0,0,24,0,2,1,0,0,1.8073754,-2.7135935,-0.45044398,0.39229497,2.6132832,-2.7499669,-0.34683734,0.36624962,2.6310248,-2.4350135,-0.28751633,0.54303479,2.8882992,29.834969,7,0.34999999,6,44,1,20,8,7,0.34999999,37,0,13.664926,12.03726,10.681798,11.380469,9.2407131,7.3716979,5.7188907,6.6221218,0,0,0.65980297,10,0,-0.85899544,-0.3313584,0.019200606,2.6673195,-1.0058421,-0.27942955,0.018210921,2.7195261,-0.52522135,-0.16678746,0.13373797,2.9259529,15.39,7.6952662,4.2314048,12.449961,6.1465192,3.3463471,4.027575,3,1,1,0,3.0220001,-2.7617199,7.9022574,0,1,10,1,2,7,0,2.664,-2.665,1.3398336,-1.3398336,0.1713955,0.24302123,105.19959,21.497471,0,8.6190128,12.949531,0,0,69.160576,62.005161,0,0,0,13.566921,0.13689101,0.9090749,0.49420735,0.046749122,0.090925097,0.50579268,0.044175975,266.48181,144.86955,13.703812,26.653343,148.26561,12.949531,0.5,1,2.664,-2.665,0.2135886,0.30393997,0.71497571,0.1872365,0.046749122,0.28502429,0.81276351,0.23827517,209.58452,54.885601,13.703812,83.550644,238.24956,69.846832,5,0,2,0.2135886,0.30393997,0.052631579,2.8456399,0,26.393848,23.862217,55.318733,6.37115,37.736813,0,52.929554,37.736813,69.408775,7.95017,23.862217,3.1243138,0,6.37115,20.767498,128.40317,60.577518,66.652031,32.34,0.5023343,5.321928,3.1618545,8.1913157,293.13516,394.63449,13.566921,0,0,5.6825762,241.49152,12.949531,19.249496,260.38098,759,25,92,0.50522584,0.22484307,0.0,0,0,1 969,O=C1Nc2c(N1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2,Oxatomide,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,72.725792,0,0,2,3,3,0,18,0,62,1,4,32,26,85.571487,1.3801854,0,0,27,0,0,30,0,4,1,0,0,1.0880172,-2.7944667,-0.61229277,0.66103727,2.6951728,-2.8896086,-0.50223339,0.77744496,2.6440499,-2.508836,-0.46817285,0.81296504,2.9743128,40.35421,7,0.19444445,18,66,1,36,4,7,0.19444445,47,0,21.752502,18.35989,16.110001,18.313345,15.792827,11.532971,8.2260675,10.94949,0,0,0.68572503,16,0,-0.85572183,-0.38958189,0.073732272,2.8982041,-1.0385562,-0.27773827,0.15900841,2.9425838,-0.51906091,-0.20508878,0.18382868,3.1654263,23.728395,11.620158,5.8142123,17.580397,8.5201387,4.2318316,4.6808567,5,1,1,0,4.263,-5.1827502,12.836567,0,1,28,0,5,9,2,5.6009998,-5.6020002,2.2952344,-2.2952344,0.14272004,0.13329911,138.86935,80.525856,0,8.6190128,0,0,17.440542,37.628201,147.05885,0,0,13.566921,0,0.13689101,0.92983067,0.44698167,0.030875176,0.070169337,0.55301833,0.039294165,412.70126,198.39085,13.703812,31.144354,245.45476,17.440542,0.5,1,5.6009998,-5.6020002,0.12319229,0.14459121,0.72498709,0.42737731,0.030875176,0.27501291,0.57262272,0.24413773,321.78235,189.68954,13.703812,122.06328,254.15608,108.35947,8,0,5,0.12319229,0.14459121,1,4.9313002,3.1243138,29.089334,0,110.63747,6.37115,0,0,247.00458,22.850374,29.375711,13.02747,23.862217,6.2486277,3.1243138,10.353119,23.524246,265.87299,115.46742,0,38.82,0.36708876,6.1699252,3.8269854,9.6798925,443.84561,622.06274,13.566921,0,0,5.6825762,383.44019,17.440542,19.249496,426.564,3335,50,170,0.19645828,0.78576642,0.7,0,0,1 970,O=C1Nc2c(cc([N+](=O)[O-])cc2)C(=NC1)c1ccccc1,Nitrazepam,1,Zhu LD,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,39.440723,1,1,0,0,2,0,12,0,32,1,3,21,14,53.833118,1.682285,0,0,15,0,0,11,0,3,3,0,0,1.75967,-2.26405,-0.6245656,0.65903777,2.3862009,-2.4160995,-0.5461399,0.76234448,2.4182017,-1.9570769,-0.46055204,0.81017303,2.6970484,16.219276,2,0.086956523,12,34,3,23,2,2,0.086956523,19,0,14.819627,10.945081,8.3259087,9.828063,10.147867,6.3349848,4.5022707,6.357738,0,0,0.79442704,9,0,-0.80741715,-0.43756428,0.078880876,2.4880857,-1.0068322,-0.29987928,0.1552213,2.5668812,-0.49118432,-0.21581499,0.20117345,2.788939,15.879017,7.0507812,3.6734693,10.406482,4.5130587,2.3087893,2.2364316,6,1,1,0,2.2550001,-4.6936202,7.6246843,1,1,18,1,3,2,0,4.053,-4.053,1.7050617,-1.7050617,0.15945518,0.19004048,28.926888,60.080997,13.192325,8.6190128,12.949531,6.6995511,0,12.254904,61.274521,0,0,0,53.180546,0.13689101,0.71643132,0.49296302,0.20720674,0.28356868,0.50703698,0.076361932,184.34865,126.84686,53.317436,72.966515,130.46831,19.649082,0.44444445,0.80000001,4.053,-4.053,0.22378485,0.17172465,0.61601216,0.58821511,0.20720674,0.38398781,0.41178489,0.17678109,158.50928,151.35667,53.317436,98.805893,105.9585,45.488453,5,1,3,0.22378485,0.17172465,1,2.3843,0,33.111897,23.862217,69.374588,6.37115,16.78553,0,141.14548,0,5.513495,7.8674102,30.947832,16.78553,50.935009,6.37115,23.524246,141.14548,26.455109,0,87.279999,0.48250595,5.523562,2.9657185,8.5252218,257.31516,354.05515,19.249496,0,0,5.6825762,168.61168,53.580132,24.932074,281.271,857,36,110,0.28011176,0.13439323,0.3,0,0,0 971,O=C1Nc2c(nccc2C)N(c2ncccc12)C1CC1,Nevirapine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,6,1,,,,,,,,A ,1,Rodgers,1,1,Chen,6/6,Zhu Fourches LiuR LiuZ_SIDER Rodgers Chen,Positive,1,40.937103,1,1,0,0,3,0,12,0,34,1,4,20,12,53.06741,1.5608062,0,0,15,0,0,14,0,4,1,0,0,1.6805271,-2.3617723,-0.56748056,0.62482047,2.7666535,-2.3798954,-0.49763617,0.7085678,2.8125789,-2.0429745,-0.40449917,0.76903784,3.0293295,21.542898,1,0.043478262,12,37,1,23,2,1,0.043478262,24,0,13.68987,11.128204,8.878315,9.9911995,9.7540197,6.766995,4.393847,5.5436769,0,0,0.74927562,7,0,-0.79746771,-0.45099154,0.097697124,2.5948856,-0.99318826,-0.31336549,0.16734357,2.6821594,-0.47900531,-0.22180553,0.21351379,2.8908169,13.648394,5.3252597,2.2032001,9.6474819,3.6890931,1.5038429,1.7795229,5,1,1,0,1.897,-2.2797301,7.4932094,0,1,20,1,4,1,0,3.72,-3.72,1.5340822,-1.5340822,0.16912453,0.20812121,70.76088,30.235022,22.381124,8.6190128,0,12.949531,0,75.123558,0,0,0,11.365152,13.566921,0.13689101,0.84490991,0.40871871,0.10226467,0.15509012,0.59128129,0.052825455,207.1196,100.19252,25.068964,38.018494,144.94557,12.949531,0.42857143,0.75,3.72,-3.72,0.14623655,0.16666667,0.71845001,0.33224067,0.10226467,0.28155002,0.66775936,0.17928536,176.11946,81.444839,25.068964,69.018631,163.69325,43.949669,4,0,4,0.14623655,0.16666667,1,2.6512201,3.1243138,56.840595,3.9819686,0,30.233366,0,0,87.358269,37.736813,40.738602,7.6325202,23.862217,33.57106,3.1243138,10.353119,25.423338,125.09508,5.2587838,33.326015,58.119999,0.51481563,5.523562,2.6431367,8.4138803,245.13809,355.41525,24.932074,0,0,5.6825762,166.86612,35.330658,30.614649,266.30399,676,39,114,0.38191816,0.1004945,0.0,0,0,1 972,O=C1Nc2cccnc2N(c2c1cccc2)C(=O)CN1CCN(CC1)C,Pirenzepine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,54.546654,0,0,2,3,5,0,12,0,47,1,6,26,16,74.506744,1.5852499,0,0,19,0,0,21,0,5,2,0,0,1.5276624,-2.7665136,-0.54877478,0.59031308,2.6690986,-2.8947208,-0.47299305,0.65777355,2.5452144,-2.4827836,-0.38751197,0.73546869,2.9439294,32.793346,3,0.10344828,12,50,2,29,2,3,0.10344828,36,0,18.095648,14.682337,11.576985,12.949383,12.63103,8.7254725,4.6362453,6.1329932,0,0,0.7401799,11,0,-0.85711724,-0.42073926,0.062488187,2.7387319,-0.99315387,-0.33737701,0.135684,2.7510171,-0.51442981,-0.19560818,0.17059822,3.0188863,19.322235,8.56633,4.2244897,14.07186,6.1532063,3.0046163,3.3302715,7,1,1,0,0.47799999,-2.62707,9.7909784,0,1,23,1,4,4,0,5.1209998,-5.1209998,2.2410045,-2.2410045,0.11530825,0.14239767,116.43446,67.188438,0,19.809576,12.949531,12.949531,0,72.258308,24.509808,0,0,5.6825762,27.133842,0.13689101,0.83609003,0.36128771,0.091778405,0.16391,0.63871229,0.072131597,300.20059,129.72142,32.953308,58.852371,229.33154,25.899061,0.45454547,0.83333331,5.1209998,-5.1209998,0.11111111,0.15817223,0.53248608,0.29656553,0.091778405,0.46751392,0.70343447,0.37573552,191.1907,106.48273,32.953308,167.86226,252.57022,134.90895,6,0,4,0.11111111,0.15817223,1,1.5594,3.1243138,51.562473,23.862217,92.197891,27.047791,32.897186,0,123.07346,0,7.8414154,9.9715204,47.724434,23.034157,3.1243138,3.185575,25.852165,123.07346,102.71545,32.897186,68.779999,0.42228913,5.8579812,3.246207,9.1381273,359.05295,474.76297,32.816418,0,0,5.6825762,266.15512,37.089626,38.498993,351.41,1540,47,140,0.43074101,0.2138025,0.0,0,0,0 973,O=C1[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](OC(=O)CCC(O)=O)C3(C)C)C)(C)[C@@]2(CC[C@]3([C@H](C2=C1)C[C@@](CC3)(C(O)=O)C)C)C,Carbenoxolone,,,0,Fourches,,,,,,,,,,,,,,,,,,,,0/3,Fourches LiuZ_Pfizer Ekins,Negative,0,98.793648,0,0,4,6,6,0,0,0,91,4,10,41,30,117.39128,1.290014,0,0,34,0,0,50,0,0,7,0,0,1.4315925,-3.0101752,-0.21232481,0.037096132,2.983238,-2.9485366,-0.081598677,0.123,3.0556314,-2.7580366,0.052768905,0.19645768,3.2370634,60.408352,5,0.11111111,0,95,5,45,4,6,0.13333334,90,0,30.38854,26.100595,23.164927,23.681435,18.839277,15.747013,14.043477,14.55868,9,0,0.71209943,18,0,-0.79947811,-0.37330016,-0.12290387,3.7009034,-0.88384897,-0.27177346,-0.037,3.7784398,-0.54191911,-0.13554771,-0.044010781,3.9260783,32.395061,10.533241,4.8615437,29.002476,9.4031439,4.3310761,6.6515713,7,2,0,2,5.737,-7.8679199,15.498215,0,1,26,0,5,5,3,4.4219999,-4.4219999,3.005357,-3.005357,0.088362209,0.11022259,213.61038,13.4357,0,8.458519,20.648346,44.125496,0,90.566727,133.44228,0,0,0,54.267685,18.038837,0.77022839,0.49667871,0.12119888,0.22977161,0.50332129,0.10857274,459.51361,296.31552,72.306519,137.08037,300.27844,64.773842,0.5,1,4.4219999,-4.4219999,0.14902759,0.14699231,0.74412692,0.14544223,0.1249008,0.25587311,0.85455775,0.13097231,443.94162,86.769966,74.51506,152.65234,509.82401,78.137291,9,1,5,0.14902759,0.14699231,0.17073171,6.8283,0,28.924004,112.9174,50.770454,13.232388,3.185575,0,17.643185,207.55246,233.2821,15.38146,106.44875,0,64.002838,9.6542244,0,225.19565,28.924004,233.2821,117.97,0.30124658,6.4918532,3.8363798,10.419492,596.59399,801.5271,27.133842,0,0,0,412.85376,55.087772,81.401527,570.76697,5328,94,242,0.15525587,0.72368622,1.0,4,4,0 974,O=C1c2c(cccc2)C(=O)C(C)=C1C\C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C,Vitamin K,0,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,86.836479,0,0,2,3,2,0,6,0,79,0,2,33,29,88.334747,1.1181613,0,0,31,0,0,46,0,0,2,0,0,1.57802,-2.7862532,-0.41636744,0.47354364,2.7157927,-2.6422524,-0.30690634,0.57802188,2.8619521,-2.5308263,-0.20543972,0.67342943,2.9727426,52.203522,14,0.41176471,6,80,4,34,16,14,0.41176471,70,0,24.380104,22.006367,21.189871,22.380104,15.701285,13.240272,12.832023,14.546584,2,2,0.62925267,21,0,-0.8071034,-0.34442997,-0.02328388,2.9180472,-0.78881389,-0.2223094,0.07500726,3.048301,-0.53877348,-0.17722735,0.15571614,3.1515059,29.231834,15.186172,9.876543,24.374491,12.587152,8.1506386,9.2971334,2,0,1,1,9.0550003,-12.07005,14.10784,0,1,12,0,2,14,3,2.55,-2.552,1.86111,-1.86111,0.10238133,0.15419237,183.71498,21.326929,0,16.917038,0,0,0,63.599297,199.38297,0,0,0,27.133842,0,0.94701201,0.56654996,0.052988019,0.052988019,0.43345004,0,484.94122,290.11609,27.133842,27.133842,221.95895,0,0.47619048,0.90909094,2.55,-2.552,0.18392158,0.22335424,0.86873871,0.18558604,0.081232794,0.1312613,0.81441396,0.05002851,444.85941,95.033981,41.597286,67.215637,417.04108,25.618353,11,1,2,0.18392158,0.22335424,0,9.1576004,0,11.375222,0,0,67.327972,9.5567245,0,88.215919,188.68405,199.95609,14.0896,47.724434,0,13.232388,15.927875,0,276.89996,11.375222,199.95609,34.139999,0.33706582,6.0874629,4.189765,9.7345037,512.07507,716.25757,27.133842,0,0,0,431.24643,16.917038,27.133842,450.707,4278,48,158,0.049614776,0.57076263,0.6,0,1,0 975,O=C1c2c(cccc2)C(=O)C(C)=C1C\C=C(\CC\C=C(\CC\C=C(\CC\C=C(\C)/C)/C)/C)/C,Menatetrenone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,82.835716,0,0,2,3,2,0,6,0,73,0,2,33,29,83.399986,1.1424655,0,0,31,0,0,40,0,0,2,0,0,1.5786754,-2.5738945,-0.32671842,0.035686675,2.5118752,-2.401252,-0.022916945,0.24227864,2.6842053,-2.2947896,-0.042728961,0.24315616,2.7971563,45.644279,11,0.32352942,6,74,7,34,6,11,0.32352942,61,0,24.380104,21.385046,20.56855,22.380104,15.701285,12.187506,11.779258,14.546584,0,0,0.63654345,21,0,-0.7901265,-0.34248239,-0.12431332,2.7479436,-0.78881359,-0.1852898,0.0075450572,2.8836753,-0.51260322,-0.13832031,0.037512492,3.0145204,29.231834,15.186172,9.876543,22.547546,11.612493,7.5047779,7.9343395,2,0,1,1,5.2360001,-9.9033298,14.008326,0,1,15,0,2,11,2,4.2420001,-4.244,1.8780285,-1.8780285,0.10145902,0.1528033,145.32651,34.123089,0,16.917038,0,0,0,173.39526,106.87339,0,0,0,27.133842,0,0.94613832,0.61020511,0.053861659,0.053861659,0.38979492,0,476.63528,307.4025,27.133842,27.133842,196.36664,0,0.47619048,0.90909094,4.2420001,-4.244,0.11056106,0.13430725,0.78044313,0.27477729,0.1687035,0.21955685,0.72522271,0.05085336,393.16315,138.42432,84.987617,110.60596,365.34482,25.618353,11,1,2,0.11056106,0.13430725,0,8.9179001,0,11.375222,0,0,54.095581,19.113449,0,141.14548,132.07884,199.95609,14.0824,47.724434,0,0,25.4846,0,273.2243,11.375222,199.95609,34.139999,0.33706582,6.0874629,4.189765,9.7345037,503.76913,698.55243,27.133842,0,0,0,431.24643,16.917038,27.133842,444.659,4278,48,158,0.080569021,0.33006564,0.8,0,1,1 976,O=C1c2c(cccc2)C(=O)C=C1C,Menadione,,,1,Fourches,,,,,,,,,,,,1,Ekins,,,,,,,2/2,Fourches Ekins,Positive,1,26.298344,1,1,0,0,2,0,6,0,21,0,2,13,9,28.184917,1.342139,0,0,11,0,0,8,0,0,2,0,0,2.1339419,-2.3076305,-0.57194775,0.61688763,2.3660643,-2.2841961,-0.46908891,0.70390201,2.4101591,-2.0179975,-0.41848809,0.76782793,2.6737003,10.661656,0,0,6,22,3,14,2,0,0,13,0,9.4222851,7.203248,6.3867512,7.4222851,6.1983771,4.0629487,3.6547005,5.0436769,0,0,0.7371614,6,0,-0.74295598,-0.4019984,0.068347484,2.2531574,-0.78861105,-0.26357368,0.14981909,2.3220556,-0.47596583,-0.20183878,0.18987156,2.5522974,9.5510206,3.6300001,1.6460905,6.220736,2.2690887,0.99321848,1.0858001,2,0,1,0,1.694,-2.6663101,4.9777861,0,1,11,1,2,0,0,1.998,-2,0.84053838,-0.84053838,0.22572543,0.34174424,19.421778,21.326929,0,16.917038,0,0,0,31.002581,49.019615,0,0,0,27.133842,0,0.83537465,0.65013272,0.16462533,0.16462533,0.34986725,0,137.68794,107.15604,27.133842,27.133842,57.665745,0,0.5,1,1.998,-2,0.23473473,0.285,0.73273629,0.54978716,0.16462533,0.26726371,0.45021284,0.10263836,120.7709,90.616898,27.133842,44.05088,74.204887,16.917038,3,1,2,0.23473473,0.285,1,2.0118999,0,11.375222,0,0,54.095581,3.185575,0,88.215919,0,33.326015,4.8860002,47.724434,0,0,9.5567245,0,88.215919,11.375222,33.326015,34.139999,0.64772749,4.8073549,2.3080299,7.1322675,164.82178,233.5757,27.133842,0,0,0,115.07654,16.917038,27.133842,172.183,218,21,68,0.094851896,0.017866366,0.0,0,0,1 977,O=C1c2ccc(nc2N(C=C1C(O)=O)CC)C,Nalidixic acid,0,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/5,Zhu Fourches LiuZ_SIDER LiuZ_OBrien Ekins,Positive,1,33.727516,0,0,1,1,4,0,6,0,29,2,6,17,9,48.08746,1.6581883,0,0,12,0,0,12,0,2,3,0,0,2.162838,-2.4954002,-0.52441311,0.51580411,2.456486,-2.5341682,-0.49504146,0.51487356,2.4640496,-2.2059402,-0.30786291,0.68476462,2.7552049,18.334484,2,0.11111111,6,30,3,18,3,2,0.11111111,21,0,12.576985,9.5972948,7.4391575,8.2925291,8.0409126,5.2835674,3.4064655,4.342535,0,0,0.77468878,8,0,-0.80557245,-0.46330404,0.063839339,2.4175646,-0.94483024,-0.37907791,0.075625733,2.4552777,-0.50736779,-0.2130059,0.20795289,2.7018373,13.432098,5.3254437,2.5599999,9.6961603,3.7584152,1.7743052,2.1436586,5,1,1,0,0.75999999,-1.7377599,6.2170696,0,1,11,1,2,2,0,3.329,-3.329,1.5065025,-1.5065025,0.19643527,0.21730745,70.76088,15.004698,13.399102,0,18.782692,14.708499,0,43.257484,18.747677,0,0,5.6825762,27.133842,7.7675405,0.68511486,0.43609482,0.17251784,0.31488514,0.56390518,0.14236729,161.16985,102.58912,40.583958,74.07515,132.65587,33.491192,0.5,1,3.329,-3.329,0.2120757,0.19525383,0.58146596,0.34789127,0.17251784,0.41853404,0.65210873,0.2460162,136.78696,81.839684,40.583958,98.458038,153.4053,57.874081,4,0,2,0.2120757,0.19525383,1,1.38112,3.1243138,30.218605,23.862217,43.824806,29.804539,3.185575,0,52.500725,0,68.97995,6.20433,47.724434,16.78553,28.509541,9.1278973,2.3279202,52.500725,31.872654,66.652031,70.5,0.54234898,5.1699252,2.7008748,7.9123545,235.245,299.7836,19.249496,0,0,0,142.14954,34.357582,46.383339,232.239,470,29,88,0.1016712,0.030151792,0.0,0,0,1 978,O=C1n2c(N=NN1C)c(nc2)C(=O)N,Temozolomide,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,0,Ekins,,,,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Positive,1,22.764757,0,0,1,2,5,0,5,0,20,1,6,14,2,37.909237,1.8954618,0,0,6,0,0,6,0,6,2,0,0,2.0964444,-2.3117256,-0.57917488,0.53802127,2.3490908,-2.4648359,-0.5487482,0.6135903,2.2837815,-2.0518866,-0.33945331,0.81510592,2.6129463,13.095242,1,0.06666667,5,21,3,15,2,1,0.06666667,13,0,10.292529,7.2072649,3.5773504,4.0165076,6.6090608,3.6785688,0.5,0.66666669,0,0,0.91476196,7,0,-0.81360424,-0.48484185,0.04582046,2.1574302,-1.3702914,-0.37046179,0.15226129,2.1368628,-0.48815021,-0.21639703,0.24842151,2.4171011,10.515555,3.8677685,1.76,6.4362373,2.2661221,0.99689209,1.0418072,8,2,1,0,-2.72,-1.05165,4.3889751,1,1,10,1,2,1,0,3.017,-3.017,1.7034591,-1.7034591,0.2073575,0.21397753,36.034847,0,25.502314,35.128139,0,12.949531,17.440542,0,13.159503,9.4210396,0,19.249496,13.566921,6.6511192,0.63058519,0.3281171,0.2087087,0.36941478,0.67188287,0.16070607,119.24584,62.04808,39.467537,69.857613,127.05537,30.390074,0.42857143,0.75,3.017,-3.017,0.23732184,0.26516408,0.41653988,0.38729405,0.2087087,0.58346015,0.61270595,0.37475142,78.769127,73.23864,39.467537,110.33433,115.86481,70.866791,4,0,2,0.23732184,0.26516408,1,-0.1058,32.897186,31.775154,0,0,26.618963,66.100677,0,16.78553,0,26.190136,4.3817902,47.724434,54.889908,0,2.7567475,35.225109,16.78553,10.088739,32.897186,105.94,0.61744827,4.9068904,2.5307083,7.329134,189.10345,212.24538,55.396961,0,0,17.742489,40.59901,66.371155,73.13945,194.15399,277,22,74,0.17913634,0.016402788,0.0,0,0,1 979,O=C1n2c3c(c4CCN5[C@H](c24)[C@](C1)(CCC5)CC)cccc3,Vinburnine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.111446,0,0,1,1,2,0,9,0,44,0,2,22,18,59.396873,1.349929,0,0,19,0,0,22,0,2,1,0,0,1.5929073,-2.8765321,-0.5291729,0.5036518,2.8441393,-2.8407342,-0.40888533,0.60282063,2.9148915,-2.6160679,-0.34974459,0.67691344,3.1033189,28.968554,1,0.03846154,10,48,1,26,3,1,0.03846154,37,0,14.896976,13.139174,11.836499,12.742276,10.749949,8.6451731,6.8795743,8.022769,2,0,0.69771183,8,0,-0.84503663,-0.38389674,0.0012678434,3.0719252,-0.92996651,-0.28228423,0.10365602,3.1471021,-0.53180271,-0.18873024,0.14827871,3.3313687,14.352071,4.9970255,1.7988166,11.513807,3.9638567,1.4152622,2.0745037,3,0,1,0,3.411,-3.5408001,8.6649694,0,1,23,1,5,1,1,2.6440001,-2.645,1.2830079,-1.2830079,0.18134928,0.22852826,103.31329,31.172441,0,0,12.949531,0,0,62.461021,55.51239,0,0,0,13.566921,0,0.90495062,0.47151196,0.04863121,0.095049359,0.52848804,0.046418149,252.45914,131.54033,13.566921,26.516451,147.43526,12.949531,0.5,1,2.6440001,-2.645,0.19591528,0.30623817,0.77508205,0.2802904,0.072646037,0.22491793,0.71970963,0.1522719,216.22899,78.194176,20.266472,62.746613,200.78142,42.480141,4,0,5,0.19591528,0.30623817,0.31818181,3.87007,0,10.28219,0,36.879158,29.804539,18.868406,0,75.289841,79.455589,33.326015,8.7268496,23.862217,5.0234065,0,9.9242916,4.7171016,164.91476,42.137939,33.326015,25.24,0.49213955,5.7004399,2.7513261,8.6836567,278.97559,421.94785,13.566921,0,0,0,236.79965,12.949531,13.566921,294.39798,837,48,134,0.1812053,0.29267097,0.1,0,0,0 980,O=CCCCC=O,Glutaraldehyde,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,15.738344,1,0,0,1,2,0,0,0,15,0,2,7,3,20.993719,1.3995812,0,0,5,0,0,8,0,0,2,0,0,2.4793241,-2.4932859,-0.35545248,0.28374946,2.5115094,-2.4207261,-0.26442021,0.35820213,2.600353,-2.2633705,-0.17917001,0.37418184,2.7483635,10.661656,4,0.66666669,0,14,2,6,6,4,0.66666669,12,0,5.5355339,4.0925174,3.2760208,3.5355339,3.4142137,2.2879012,1.8164966,2,0,0,0.72339076,6,0,-0.75382578,-0.29880196,-0.030924138,1.9834284,-0.81267041,-0.23176053,0.05434373,2.0390065,-0.51607209,-0.1520938,0.053691167,2.2022643,7,6,6,5.184,4.1817598,3.9015,3.0968919,2,0,1,0,0.41800001,0.37875,2.8111069,0,1,0,1,0,4,0,1.14,-1.14,0.6422978,-0.6422978,0.18732536,0.46868452,42.994942,0,45.540539,0,0,0,0,8.701313,0,0,0,0,0,27.133842,0.78183079,0.28813195,0.2181692,0.2181692,0.71186805,0,97.236794,35.835155,27.133842,27.133842,88.535484,0,0.5,1,1.14,-1.14,0.39385965,0.5,0.48425439,0.2181692,0.2181692,0.51574558,0.78183079,0.2975764,60.227028,27.133842,27.133842,64.143608,97.236794,37.009766,3,1,0,0.39385965,0.5,1,0.55449998,0,0,88.01487,0,0,0,0,0,56.605217,0,2.5978999,47.724434,0,0,0,0,56.605217,0,40.29044,34.139999,0.80309099,3.5849626,2.398303,5.1689868,124.37064,138.39961,27.133842,0,0,0,47.425484,44.116947,27.133842,100.117,56,4,22,0.45100662,0.0014818402,0.0,0,0,0 981,O=Cc1n2c(nc1)/C(/c1c(CC2)cccc1)=C\1/CCN(CC/1)C,Alcaftadine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.544655,0,0,1,1,3,0,11,0,44,0,3,23,17,62.510815,1.4207003,0,0,19,0,0,21,0,3,1,0,0,1.5996357,-2.7181139,-0.44245589,0.47830921,2.6324828,-2.7419655,-0.35819748,0.54460782,2.6685686,-2.4354687,-0.28060314,0.67229068,2.9113197,29.195347,1,0.03846154,11,47,2,26,2,1,0.03846154,34,0,15.811191,13.456632,11.706742,12.949383,11.275188,8.275979,5.7153606,7.1910715,0,0,0.69959289,10,0,-0.85862643,-0.33548334,-0.019113785,2.8138304,-0.95214629,-0.29058164,0.04468064,2.886555,-0.51380986,-0.16340958,0.15524109,3.0882277,16.467455,7.0869246,3.1327875,12.298075,5.2168107,2.280952,2.789423,4,0,1,0,2.1300001,-2.13486,9.1135273,0,1,23,1,4,3,0,3.2030001,-3.2019999,1.5520155,-1.5520155,0.10823884,0.20700268,105.7663,38.072845,22.1555,18.504883,0,0,0,53.759708,51.228157,0,0,5.6825762,13.566921,0,0.9376508,0.40240529,0.062349197,0.062349197,0.59759468,0,289.4874,124.23736,19.249496,19.249496,184.49953,0,0.5,1,3.2030001,-3.2019999,0.18576334,0.25296688,0.64539987,0.25713074,0.091202535,0.3546001,0.74286926,0.26339757,199.25876,79.385742,28.157587,109.47813,229.35115,81.320549,5,1,4,0.18576334,0.25296688,0.56521738,2.86286,0,21.808937,20.14522,40.064732,35.318035,54.951168,0,87.787094,37.736813,18.439579,8.9656496,23.862217,21.808937,3.185575,14.641393,0,162.83189,36.879158,53.042408,38.130001,0.46357921,5.7004399,3.0009403,8.7969065,308.73691,439.39413,19.249496,0,0,0,241.29066,33.249039,19.249496,307.397,1053,42,126,0.22116837,0.5,0.1,0,0,0 982,O=NN(C)C,Dimethylnitrosamine,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,10.522758,1,1,0,0,2,0,0,0,11,0,2,5,2,18.543972,1.6858157,0,0,2,0,0,6,0,2,1,0,0,2.612699,-2.3934007,-0.071976058,0.046922874,2.3104818,-2.4869256,0.011027637,0.123,2.2261169,-2.1368539,0.1057,0.20388593,2.5560362,8.1772423,1,0.25,0,10,1,4,4,1,0.25,9,0,4.2844572,3.3026755,2,2,2.2700555,1.2770014,0,0,0,0,0.77779382,3,0,-0.81693369,-0.26512137,-0.11307713,1.6826555,-0.92478055,-0.18737553,-0.037,1.6502711,-0.50603443,-0.054299999,-0.016136667,1.9019737,5,2.25,4,3.4180405,1.3523968,1.9370372,0.92450941,3,0,1,0,-0.18099999,0.20917,1.857079,1,1,0,1,0,1,0,0.54000002,-0.54000002,0.39037743,-0.39037743,0.13522087,0.68241775,72.069695,14.623725,0,0,0,0,0,0,0,16.965525,0,0,0,0,1,0.16366677,0,0,0.83633322,0,103.65894,16.965525,0,0,86.69342,0,0.33333334,0.5,0.54000002,-0.54000002,0.5,0.67407405,0.55163175,0.30474216,0,0.44836825,0.69525784,0.44836825,57.181564,31.589249,0,46.477379,72.069695,46.477379,2,1,0,0.5,0.67407405,1,0.22939999,0,3.0017917,0,24.098869,0,85.496414,0,0,0,0,1.9482,0,22.703829,24.098869,0,0,0,0,65.794373,32.669998,0.90438145,3,1.5219281,4.1971598,103.65894,95.247604,31.589249,0,0,0,67.79892,0,31.589249,74.083,18,2,16,0.38715681,0.00098164345,0.0,0,0,1 983,O=N\C=C/1\N(C=CC=C\1)C,Pralidoxime,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,20.656343,1,1,0,0,2,0,0,0,18,0,2,10,7,29.407166,1.6337314,0,0,7,0,0,8,0,2,1,0,0,2.2926829,-2.423737,-0.52653831,0.51715398,2.3216734,-2.4216373,-0.41870588,0.63615113,2.3824985,-2.1115851,-0.31712499,0.73308039,2.6353219,11.683656,1,0.1,0,18,4,10,2,1,0.1,14,0,7.3973413,5.6894269,4.3867512,5.112884,4.842535,2.9471426,1.5773503,2.3164966,0,0,0.72964001,6,0,-0.81956786,-0.37518257,0.068390697,2.0592251,-0.8884818,-0.27130792,0.15644737,2.152271,-0.48816183,-0.17678487,0.21168251,2.3496962,8.1000004,4,2.2857144,5.1775813,2.4106653,1.3116715,1.2481415,3,0,1,0,1.151,-1.1812,3.8909259,0,1,7,1,1,1,0,1.363,-1.363,0.60319662,-0.60319662,0.14837858,0.41861805,19.495708,38.072845,0,0,0,0,0,63.124771,24.509808,16.965525,0,0,0,0,1,0.64500815,0,0,0.35499188,0,162.16866,104.60011,0,0,57.568554,0,0.5,1,1.363,-1.363,0.27072635,0.41746148,0.85670048,0.50170863,0,0.14329951,0.49829137,0.14329951,138.92996,81.361412,0,23.238689,80.807243,23.238689,3,0,1,0.27072635,0.41746148,1,1.6095001,0,3.1243138,0,24.098869,0,55.478493,0,87.358269,0,0,3.9921,0,22.948874,24.098869,2.7567475,0,87.358269,0,32.897186,32.669998,0.72192812,4.321928,2.3375406,6.3134742,162.16866,186.60435,27.850786,0,0,0,128.6235,0,27.850786,136.15399,121,11,44,0.14590238,0.0041697272,0.0,0,0,0 984,O=[N+]([O-])c1cc([N+](=O)[O-])ccc1,1 3-dinitrobenzene,,,,,,,,,,,1,LiuZ_Pfizer,,,,,,,,,,,,1/1,LiuZ_Pfizer,Positive,1,18.635172,1,1,0,0,0,0,6,0,16,0,0,12,8,30.490225,1.9056391,0,0,6,0,0,4,0,2,4,0,0,2.4419808,-2.0883729,-0.56768858,0.65288174,2.2755198,-2.0349731,-0.47662768,0.74219555,2.3661799,-1.8854861,-0.44347602,0.78984362,2.471307,6.8848281,2,0.16666667,6,16,2,12,1,2,0.16666667,8,0,9.1378279,5.8368216,3.309401,3.9831276,5.6090608,2.9988775,1.8213673,2.6329932,0,0,0.95151508,6,0,-0.68752474,-0.41832727,0.078948908,2.0710635,-0.81282771,-0.23888841,0.15391922,2.1662474,-0.49550107,-0.19761939,0.17827418,2.2808137,10.083333,4.296875,2.7777777,6.6615434,2.7178416,1.6972353,1.5087517,6,0,1,0,1.813,-2.9653399,3.7676835,1,1,6,1,1,2,0,2.6800001,-2.6800001,1.0822552,-1.0822552,0.2564849,0.23869349,24.509808,37.372517,0,0,0,13.399102,0,12.254904,0,0,0,0,67.862099,0,0.47707838,0.51555866,0.43669745,0.52292162,0.48444137,0.086224183,74.13723,80.116997,67.862099,81.2612,75.281425,13.399102,0.5,1,2.6800001,-2.6800001,0.33843285,0.19402985,0.5114612,0.75214219,0.43669745,0.48853883,0.24785781,0.051841374,79.480263,116.88171,67.862099,75.918167,38.516716,8.0560684,3,1,1,0.33843285,0.19402985,1,1.503,0,14.171232,0,101.87002,0,0,0,70.572739,0,5.513495,3.97508,14.171232,0,101.87002,0,5.513495,70.572739,0,0,91.639999,0.65002245,4.5849624,2.4735358,6.8644905,155.39842,176.67403,0,0,0,0,84.689148,67.862099,0,168.108,197,15,56,0.21036123,0.0080805914,0.0,0,0,1 985,O=[N+]([O-])c1ccc(-n2cc([N+](=O)[O-])nc2C)cc1,Nitrefazole,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,30.542343,1,1,0,0,1,0,11,0,26,0,1,18,10,48.992153,1.8843136,0,0,10,0,0,8,0,4,4,0,0,1.8749959,-2.1948009,-0.54777789,0.65148675,2.3473647,-2.1626487,-0.48882714,0.73254728,2.3885114,-1.9620814,-0.403427,0.83880067,2.5709293,14.557656,3,0.15789473,11,27,2,19,2,3,0.15789473,14,0,13.284093,9.3085985,5.8867512,6.8449349,8.4860706,4.9401789,2.6100423,3.6185918,0,0,0.88029784,10,0,-0.80441368,-0.47494504,0.055155788,2.3439474,-0.81099564,-0.2839925,0.14050055,2.4045017,-0.4929997,-0.19307835,0.21862009,2.5751643,14.409972,5.9698215,3.3217993,9.6058273,3.8744931,2.1133852,2.0676506,8,0,1,0,2.2920001,-3.5909801,5.988111,1,1,11,1,2,3,0,3.5699999,-3.5699999,1.7022136,-1.7022136,0.19476056,0.23030978,56.053642,21.089579,27.710854,0,11.190562,6.6995511,11.190562,24.509808,9.7106104,0,0,0,33.931049,33.931049,0.58925557,0.43252137,0.28753021,0.4107444,0.5674786,0.12321419,139.07449,102.08251,67.862099,96.942772,133.93475,29.080677,0.5,1,3.5699999,-3.5699999,0.26918769,0.15826331,0.5358932,0.61864012,0.38255924,0.4641068,0.38135985,0.081547551,126.48005,146.00975,90.290588,109.53722,90.007507,19.246632,5,1,2,0.26918769,0.15826331,1,1.99712,0,32.855854,0,101.87002,2.3279202,0,0,90.543839,0,38.410683,6.1609802,14.171232,18.684622,101.87002,2.3279202,7.8414154,87.787094,0,33.326015,109.46,0.52150291,5.2479277,3.1099827,8.0190172,236.01726,281.94775,5.6825762,0,0,0,134.39711,90.243225,5.6825762,248.198,634,26,92,0.072626583,0.061025266,0.0,0,0,1 986,OC,Methanol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,5.2291722,1,1,0,0,1,0,0,0,6,1,2,2,1,7.5097752,1.2516291,0,0,1,0,0,4,0,0,1,0,0,1,-2.1208301,-0.25895673,0.31579092,2.0544915,-2.2057691,-0.26203239,0.29174978,1.971117,-1.8959461,-0.16761988,0.38912594,2.257108,4.372828,0,0,0,5,0,1,3,0,0,5,0,2,1.4472136,1,1,1,0.44721359,0,0,0,0,0.68396431,1,0,-0.79947412,-0.24217759,0.018489556,1.2547024,-0.87318265,-0.23848191,-0.023556227,1.1937971,-0.49949074,-0.14240223,0.06795232,1.4285204,2,0,-0,2,0,-0,0,1,1,1,0,-0.40400001,0.61199999,0.88550556,0,1,0,1,0,0,0,0.68000001,-0.68000001,0.39823434,-0.39823434,0.52485669,1,24.997658,12.796158,0,0,10.324173,0,0,0,0,0,0,0,0,7.7675405,0.67627198,0.13899019,0.13899019,0.32372805,0.86100984,0.18473786,37.793816,7.7675405,7.7675405,18.091713,48.117989,10.324173,0,0,0.68000001,-0.68000001,0.58823532,1,0.22897087,0.13899019,0.13899019,0.77102911,0.86100984,0.63203895,12.796158,7.7675405,7.7675405,43.089371,48.117989,35.321831,1,0,0,0.58823532,1,1,-0.3915,25.385227,0,0,0,0,35.383869,0,0,0,0,0.81427997,0,25.385227,0,0,0,0,0,35.383869,20.23,1,1,-0,1,55.885529,46.847473,0,0,0,0,35.658428,0,13.566921,32.042,1,0,2,0.36911896,0.00035849345,0.0,0,1,0 987,OC(=O)C(C)c1ccc(cc1)CC(C)C,Ibuprofen,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,NA ,,Rodgers,0,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,36.486275,0,0,1,2,2,0,6,0,33,2,4,15,12,41.30064,1.2515346,0,0,13,0,0,18,0,0,2,0,0,2.3077445,-2.6159275,-0.54485768,0.50477314,2.5565081,-2.5210288,-0.47702608,0.50369388,2.6573513,-2.3624966,-0.35797486,0.64097345,2.8158619,20.635727,4,0.26666668,6,33,1,15,4,4,0.26666668,26,0,11.422285,9.5266705,8.6712084,9.4222851,7.0029078,5.3203011,4.89257,5.848207,1,1,0.66634852,9,0,-0.79578137,-0.3956525,0.061622169,2.4652193,-0.87404597,-0.2825194,0.073873818,2.574919,-0.53118223,-0.22078934,0.17755085,2.7258718,13.066667,5.915,4.1652894,10.32718,4.5893908,3.1831889,3.1596975,2,1,1,0,3.6140001,-3.6371,6.1857176,0,1,6,1,1,4,0,2.1070001,-2.108,1.1512718,-1.1512718,0.23173973,0.28735113,55.45002,17.061544,0,0,10.324173,14.708499,0,31.86607,86.514969,0,0,0,13.566921,7.7675405,0.80457228,0.58887154,0.089920275,0.19542773,0.41112849,0.10550746,190.89261,139.7155,21.334461,46.367134,97.544235,25.032671,0.44444445,0.80000001,2.1070001,-2.108,0.31276697,0.30834913,0.80457228,0.31514475,0.089920275,0.19542773,0.68485528,0.10550746,190.89261,74.771156,21.334461,46.367134,162.48859,25.032671,5,0,1,0.31276697,0.30834913,1,3.0731699,0,7.7454643,23.862217,25.385227,10.781946,18.868406,4.4107962,70.572739,0,99.978043,6.1034799,23.862217,0,29.796022,10.781946,0,89.441139,7.7454643,99.978043,37.299999,0.56650949,4.9068904,2.9862158,7.4744163,237.25974,309.57523,0,0,0,0,176.10197,14.708499,27.133842,206.28499,404,19,70,0.03402856,0.0070873201,0.0,0,0,1 988,OC(=O)C(CCC)CCC,Valproic acid,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,26.352688,1,0,0,1,2,0,0,0,26,2,4,10,7,32.211433,1.2389013,0,0,8,0,0,16,0,0,2,0,0,3.5176966,-2.6699152,-0.29877418,0.26536578,2.6587908,-2.5845566,-0.2239092,0.28048098,2.7599857,-2.4344256,-0.1427827,0.37699866,2.8937316,18.449312,5,0.55555558,0,25,1,9,8,5,0.55555558,24,0,7.9831276,6.7612391,5.9057775,5.9831276,4.7187438,3.9471161,3.5193853,3.5640435,0,0,0.65841961,6,0,-0.78930658,-0.29541945,-0.026490383,2.3851759,-0.883573,-0.20061734,0.0041088089,2.4731865,-0.52870208,-0.15833962,0.070194982,2.5936394,10,5.7600002,4.48,9.0641108,5.1582298,3.97243,4.675477,2,1,1,0,2.5339999,-2.0581601,4.1926217,0,1,0,1,0,5,0,1.22,-1.22,0.91971326,-0.91971326,0.2856327,0.35995924,63.980789,0,0,0,10.324173,14.708499,0,17.402626,54.89798,0,0,0,13.566921,7.7675405,0.74614012,0.51265162,0.11680609,0.25385988,0.48734835,0.13705379,136.2814,93.635071,21.334461,46.367134,89.013458,25.032671,0.5,1,1.22,-1.22,0.54016393,0.53278691,0.74614012,0.11680609,0.11680609,0.25385988,0.88319391,0.13705379,136.2814,21.334461,21.334461,46.367134,161.31407,25.032671,3,0,0,0.54016393,0.53278691,1,2.2874,0,7.7454643,23.862217,25.385227,4.4107962,0,0,0,75.473625,66.652031,4.0941801,23.862217,0,29.796022,0,0,75.473625,7.7454643,66.652031,37.299999,0.68007702,4.1699252,2.4028089,6.3180299,182.64853,219.03053,0,0,0,0,124.25941,14.708499,27.133842,144.21399,131,10,38,0.24570143,0.0025150864,0.0,0,0,1 989,OC(=O)C(N)CCCNC(N)=N,L-arginine,0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/5,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,25.899101,0,0,2,4,4,0,0,0,26,6,10,12,4,43.398689,1.6691804,0,0,6,0,0,14,0,4,2,0,0,3.2079518,-2.6195769,-0.62006515,0.64038771,2.6019318,-2.7741165,-0.5868392,0.63699341,2.5886729,-2.369194,-0.47225714,0.75448447,2.8431551,15.602898,5,0.45454547,0,25,2,11,7,6,0.54545456,23,0,9.5604782,6.7088332,3.6986706,3.8533711,5.536581,3.6002162,1.6969234,1.7415817,1,1,0.7789548,8,0,-0.85043871,-0.42062667,0.12593208,2.2790158,-1.371012,-0.40079108,0.15835544,2.2255845,-0.52225059,-0.24977472,0.2145405,2.506444,12,6.5088758,7.4380164,9.2505112,4.8861599,5.4677176,3.766623,6,7,1,1,-3.1967299,-0.00182,4.3326516,0,1,1,1,0,6,1,4.7290001,-4.7290001,1.9686927,-1.9686927,0.1404687,0.18800952,38.784641,7.4113464,17.238026,50.157627,10.324173,14.708499,0,17.402626,0,0,0,0,25.763725,21.206671,0.64530045,0.31711265,0.23138429,0.35469958,0.68288738,0.12331527,130.99426,64.373024,46.970394,72.003067,138.62431,25.032671,0.5,1,4.7290001,-4.7290001,0.13935293,0.20934658,0.23281255,0.23138429,0.23138429,0.76718742,0.76861572,0.53580314,47.26033,46.970394,46.970394,155.737,156.02693,108.76661,4,0,0,0.13935293,0.20934658,1,-1.33843,83.805122,9.644557,27.844185,43.824806,0,0,0,31.671967,37.736813,0,4.4762001,23.862217,0,75.06794,3.9819686,65.794373,37.736813,28.084135,0,125.22,0.61674827,4.4594316,2.9097843,6.800437,202.99733,223.63812,0,0,0,23.425066,58.616047,30.390074,86.043884,174.20399,247,11,48,0.12248314,0.0079050148,0.0,0,0,0 990,OC(=O)C(N)Cc1c2c([nH]c1)cccc2,Tryptophan,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,31.165516,0,0,1,1,3,0,9,0,27,4,7,15,10,43.308666,1.6040246,0,0,11,0,0,12,0,2,2,0,0,1.8900248,-2.4667499,-0.60193437,0.66452003,2.5096464,-2.7308226,-0.5129841,0.73812342,2.4489257,-2.2209687,-0.46400055,0.80911434,2.75805,14.076484,3,0.1875,10,28,1,16,4,3,0.1875,17,0,10.836499,8.1040201,6.1712084,7.1293921,7.1815405,4.7162418,3.4165022,4.5412416,1,1,0.75118005,8,0,-0.86277878,-0.40816158,0.10186657,2.3860931,-1.3634713,-0.36080334,0.1668465,2.4653604,-0.49874529,-0.22825237,0.20926911,2.6797757,11.484375,4.8884296,2.5714285,8.2204742,3.4068823,1.7530622,1.8670791,4,4,1,0,-1.1567301,-1.39701,5.7346578,0,1,10,1,2,3,0,3.444,-3.4449999,1.5054797,-1.5054797,0.18390311,0.23936985,34.18478,28.738277,17.238026,8.6190128,10.324173,14.708499,0,23.164757,36.764713,0,0,0,13.566921,14.555551,0.73667938,0.43619284,0.13931346,0.26332062,0.56380713,0.12400717,148.70956,88.051941,28.122471,53.155144,113.81277,25.032671,0.5,1,3.444,-3.4449999,0.19134727,0.28737301,0.51072592,0.50855452,0.22159147,0.48927408,0.49144551,0.26768261,103.09754,102.6592,44.731495,98.767166,99.205505,54.035671,4,0,2,0.19134727,0.28737301,1,1.12227,32.897186,7.7454643,44.629715,25.385227,3.185575,18.868406,0,92.504196,0,0,5.7613902,23.862217,0,42.170757,7.1675434,37.614288,106.6555,7.7454643,0,79.110001,0.59002918,5,2.801687,7.5043349,201.8647,271.87756,0,0,0,5.6825762,117.15816,14.708499,50.558907,204.22899,369,20,76,0.078188919,0.037695013,0.0,0,0,0 991,OC(=O)C(NC(=O)C1CCC(CC1)C(C)C)Cc1ccccc1,Nateglinide,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,3/3,Zhu LiuR LiuZ_SIDER,Positive,1,54.949409,0,0,2,3,3,0,6,0,50,3,6,23,17,68.345337,1.3669068,0,0,19,0,0,27,0,1,3,0,0,1.7963684,-2.8345432,-0.5108009,0.55889094,2.7937405,-2.7847879,-0.43496633,0.65160465,2.8947105,-2.5851858,-0.38322347,0.68558383,3.0434663,32.09259,6,0.25,6,51,2,24,4,7,0.29166666,43,0,16.819626,13.995397,12.231687,13.112519,10.969234,8.5413933,7.3708625,8.4206867,1,1,0.69048309,13,0,-0.81617963,-0.38076627,0.05659955,2.8289344,-1.1631986,-0.29856959,0.13101101,2.885272,-0.5353514,-0.21394521,0.15345024,3.0558,19.326389,9.4746094,6.094183,15.573687,7.5549669,4.820797,5.1155953,4,2,1,0,3.8800001,-4.9885001,9.2129211,0,1,12,1,2,8,0,3.414,-3.414,1.9445728,-1.9445728,0.1452767,0.17666104,89.743645,25.592316,3.1459606,8.6190128,23.273705,14.708499,0,37.013794,98.769875,0,0,0,27.133842,7.9044313,0.78261572,0.5085423,0.10431004,0.21738425,0.4914577,0.11307421,262.88461,170.82195,35.038273,73.020477,165.08315,37.982204,0.46153846,0.85714287,3.414,-3.414,0.1930287,0.21382542,0.74759102,0.29330111,0.10431004,0.25240895,0.70669889,0.14809892,251.11963,98.521332,35.038273,84.785446,237.38374,49.747177,7,0,2,0.1930287,0.21382542,0.52173913,3.26087,18.01075,13.004248,51.706402,25.385227,16.417963,18.868406,0,88.215919,75.473625,66.652031,8.9998503,47.724434,0,56.628365,7.1675434,0,182.55795,13.004248,66.652031,66.400002,0.43892586,5.5849624,3.4689898,8.7391386,335.90509,459.72015,13.566921,0,0,5.6825762,232.43556,27.65803,46.383339,317.42899,1320,32,112,0.25514758,0.18610933,0.3,0,0,1 992,OC(=O)C(NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)CCC(O)=O,Methotrexate,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,62.679447,0,0,3,5,9,0,16,0,55,7,16,33,14,97.819084,1.7785288,0,0,20,0,0,22,0,8,5,0,0,1.4096735,-2.5372288,-0.59215695,0.59688491,2.5976844,-2.7052081,-0.53807992,0.60508287,2.5460124,-2.3083332,-0.39383486,0.75723433,2.8210692,33.524555,9,0.25714287,17,57,3,35,5,10,0.2857143,37,0,24.120592,17.595362,11.585422,13.007708,15.633938,9.7501783,4.7640724,6.0993195,1,1,0.81281036,19,0,-0.83092541,-0.47514617,0.089794934,2.5986195,-1.340358,-0.42584503,0.16234142,2.6438072,-0.51216537,-0.23823151,0.20565866,2.8756993,27.585306,12.807997,8,18.916082,8.6705713,5.3650994,4.970098,13,7,0,2,-0.44040999,-3.2484901,11.602658,1,1,17,0,3,9,3,9.4580002,-9.4580002,3.7022188,-3.7022188,0.07622382,0.091849342,69.190201,49.037785,55.512127,19.809576,36.329918,42.366531,0,80.959618,0,0,5.6825762,17.047728,54.003002,15.671971,0.62878132,0.38904983,0.19461524,0.37121871,0.61095017,0.17660345,280.19189,173.3649,86.722702,165.41914,272.24612,78.696449,0.47368422,0.89999998,9.4580002,-9.4580002,0.076126032,0.095157541,0.36524361,0.31737295,0.20736757,0.63475639,0.68262702,0.42738879,162.75659,141.4249,92.405273,282.85443,304.18613,190.44916,10,0,3,0.076126032,0.095157541,1,0.53479999,86.929436,87.89183,51.706402,50.770454,29.804539,32.897186,0,91.646538,37.736813,25.423338,11.84666,71.586647,67.14212,71.905518,9.9242916,10.843207,209.75786,20.749712,32.897186,210.53999,0.3442024,6.129283,4.0122724,9.7560167,445.61102,559.10577,36.297226,0,0,41.167557,198.35619,80.42923,131.73247,454.44699,3832,51,168,0.13089317,0.16249879,0.0,0,0,1 993,OC(=O)C1CCC(CC1)CN,Tranexamic acid,0,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,1/4,Zhu Fourches LiuZ_SIDER Chen,Negative,0,26.785894,1,0,0,1,3,0,0,0,26,3,6,11,7,37.608074,1.4464644,0,0,8,0,0,15,0,1,2,0,0,2.2489357,-2.8019481,-0.52211672,0.52240312,2.7725589,-2.7854385,-0.45116717,0.56628728,2.8545041,-2.5568604,-0.38030574,0.6414699,3.0160403,16.696104,2,0.18181819,0,26,1,11,4,2,0.18181819,25,0,8.2675848,6.6230464,5.1902347,5.2675848,5.236382,4.1658959,3.3299165,3.3745749,0,0,0.71523589,7,0,-0.84033751,-0.38755989,0.048732977,2.5484781,-1.3634055,-0.31662077,0.11490651,2.603709,-0.5282225,-0.22361688,0.15163019,2.763916,9.090909,4.1326532,2.5,8.3203554,3.7458827,2.2465351,2.8333704,3,3,1,0,0.52700001,-0.066469997,4.3014774,0,1,6,1,1,4,0,2.21,-2.21,1.1368692,-1.1368692,0.23107378,0.29120263,51.184631,0,17.238026,0,10.324173,14.708499,0,47.997578,0,0,0,0,13.566921,14.418659,0.68709439,0.44844097,0.1651666,0.31290561,0.55155903,0.14773899,116.42023,75.983162,27.98558,53.018253,93.45533,25.032671,0.42857143,0.75,2.21,-2.21,0.29819006,0.4479638,0.5074991,0.1651666,0.1651666,0.49250087,0.83483338,0.32733425,85.989883,27.98558,27.98558,83.448601,141.45291,55.463024,4,0,1,0.29819006,0.4479638,1,0.83609998,32.897186,7.7454643,23.862217,43.824806,8.8215923,0,0,0,75.473625,0,4.21382,23.862217,0,34.206818,0,32.897186,75.473625,26.185041,0,63.32,0.68403846,4.4594316,2.5410447,6.5738969,169.43849,219.8058,0,0,0,0,87.950562,14.708499,44.876331,157.213,162,13,50,0.098303288,0.0025846474,0.0,0,0,0 994,OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1,Ketorolac,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,I ,0,Rodgers,0,1,Chen,5/8,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,38.57431,1,1,0,0,3,0,11,0,32,2,5,19,13,48.536037,1.5167512,0,0,15,0,0,13,0,1,3,0,0,1.6425577,-2.4407306,-0.60806501,0.66246426,2.6376369,-2.3874328,-0.51115513,0.76381963,2.7134168,-2.2228944,-0.46208611,0.82264268,2.8866825,18.107691,3,0.14285715,11,34,2,21,2,3,0.14285715,21,0,13.405413,10.243939,8.5330153,9.828063,9.1815405,6.2022624,4.8069658,6.3745747,1,1,0.75542492,10,0,-0.8651253,-0.4238171,0.07717827,2.5360582,-0.87406033,-0.32245907,0.15564252,2.6044226,-0.51789874,-0.22419831,0.21690713,2.8085206,13.959184,5.7800002,2.6122448,9.7420406,3.9454167,1.7523443,2.0229688,4,1,1,0,2.3800001,-2.3568001,7.1399813,0,1,15,1,3,3,0,3.4089999,-3.4089999,1.5963289,-1.5963289,0.16823882,0.213305,43.427345,36.557255,0,0,18.782692,14.708499,0,33.211121,61.274521,0,0,0,27.133842,7.7675405,0.71839011,0.53275764,0.14370821,0.28160989,0.46724233,0.13790168,174.47025,129.38702,34.901382,68.39257,113.47579,33.491192,0.5,1,3.4089999,-3.4089999,0.19331183,0.19067176,0.60889852,0.55210102,0.1988797,0.39110145,0.44789895,0.19222176,147.87881,134.08481,48.300484,94.984001,108.778,46.683517,5,1,3,0.19331183,0.19067176,1,2.5574,0,15.332168,23.862217,25.385227,32.561287,0,4.4107962,123.50229,18.868406,18.439579,6.9505301,47.724434,1.8990928,25.385227,13.109866,0,160.81027,13.433075,0,59.299999,0.51875818,5.3923173,3.0640965,8.1937027,242.86281,337.91974,13.566921,0,0,0,164.58365,23.167019,40.700764,255.27299,693,29,102,0.23044206,0.057544753,0.0,0,0,1 995,OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)CCCCN,Lisinopril,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,64.940582,0,0,3,5,7,0,6,0,60,6,13,29,18,92.230156,1.5371692,0,0,21,0,0,31,0,3,5,0,0,1.9896681,-2.6903579,-0.56399167,0.61902338,2.7438712,-2.8343549,-0.51809716,0.68514115,2.7057617,-2.437721,-0.42652187,0.75967878,2.9931087,38.743416,13,0.43333334,6,61,3,30,11,13,0.43333334,52,0,21.225405,16.626499,12.982763,13.940947,13.934759,10.198225,7.3550072,8.4494896,3,3,0.73612088,13,0,-0.84163755,-0.41550836,0.075016983,2.8822875,-1.3632872,-0.36215726,0.14699844,2.850471,-0.52882522,-0.23425776,0.18125463,3.1116936,25.262222,13.420118,8.2152777,20.628645,10.874729,6.6194739,7.7355494,8,5,1,0,1.8559999,-2.2959299,11.037318,0,1,11,1,2,13,1,6.454,-6.454,2.9903426,-2.9903426,0.094433323,0.110386,89.969276,40.415009,29.003,0,33.597878,29.416998,0,67.608742,69.97583,0,0,0,40.837654,22.186199,0.70204353,0.47423974,0.14898883,0.29795644,0.52576023,0.14896761,296.97186,200.60843,63.023853,126.03873,222.40216,63.014874,0.46153846,0.85714287,6.454,-6.454,0.10210722,0.15339324,0.55623263,0.29906324,0.14898883,0.44376737,0.70093679,0.29477856,235.29228,126.50691,63.023853,187.71829,296.50366,124.69444,7,0,2,0.10210722,0.15339324,0.48275861,1.23517,50.90794,23.874025,83.532555,87.649612,3.185575,18.868406,0,88.215919,113.21043,0,10.83867,71.586647,3.1243138,68.781204,15.131481,32.897186,220.29475,57.628868,0,132.96001,0.37091795,5.9068904,3.5300453,9.4557533,423.01059,550.85382,13.566921,0,0,0,252.60814,42.366531,91.259666,405.495,2362,40,138,0.058156461,0.55233759,0.1,0,0,1 996,OC(=O)CC(CC(C)C)CN,Pregabalin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,8,1,,,,,,,,,,,,,,3/3,Zhu LiuR LiuZ_SIDER,Positive,1,28.11948,1,0,0,1,3,0,0,0,28,3,6,11,7,39.119068,1.3971096,0,0,8,0,0,17,0,1,2,0,0,3.5875888,-2.7248845,-0.49671191,0.44155261,2.6854601,-2.7511256,-0.43133673,0.39234358,2.7558873,-2.4776752,-0.30051509,0.57241631,2.9301648,18.882519,5,0.5,0,27,1,10,7,5,0.5,26,0,8.8533716,7.2088332,5.776021,5.8533711,5.0577493,3.9772263,3.141247,3.1959419,1,1,0.68133384,6,0,-0.8398062,-0.35183495,0.04942511,2.4647722,-1.3634577,-0.26831025,0.054200001,2.5136747,-0.53366315,-0.20505336,0.15005709,2.6782756,11,5.625,6.4000001,10.06763,5.0985627,5.7511301,4.6664038,3,3,1,0,1.0089999,-1.10886,4.4764237,0,1,0,1,0,5,0,2.21,-2.21,1.167207,-1.167207,0.222664,0.28380585,68.416718,0,17.238026,0,10.324173,14.708499,0,21.893639,37.495354,0,0,0,13.566921,14.418659,0.73231483,0.44114763,0.14129707,0.26768515,0.55885237,0.12638807,145.04373,87.374573,27.98558,53.018253,110.68742,25.032671,0.5,1,2.21,-2.21,0.29819006,0.4479638,0.57867432,0.14129707,0.14129707,0.42132568,0.8587029,0.28002861,114.61339,27.98558,27.98558,83.448601,170.07642,55.463024,3,0,0,0.29819006,0.4479638,0,1.0821,32.897186,7.7454643,23.862217,43.824806,8.8215923,0,0,0,37.736813,66.652031,4.42522,23.862217,0,34.206818,0,32.897186,37.736813,26.185041,66.652031,63.32,0.64681429,4.321928,2.5175078,6.5979791,198.062,233.70189,0,0,0,0,115.15047,14.708499,44.876331,159.229,172,10,44,0.079621762,0.0012951564,0.0,0,0,1 997,OC(=O)CCC(N)C=C,Vigabatrin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,20.598722,1,0,0,1,3,0,0,0,20,3,6,9,5,30.875038,1.543752,0,0,6,0,0,11,0,1,2,0,0,3.087137,-2.5618594,-0.5050925,0.52207851,2.5471184,-2.6926701,-0.4643603,0.53583217,2.5581999,-2.3085477,-0.35332164,0.63604158,2.7921886,12.323277,4,0.5,0,19,2,8,5,4,0.5,17,0,7.276021,5.2088332,3.7760208,4.276021,4.1639023,2.7644477,2.0033834,2.4318516,1,1,0.72179323,6,0,-0.83288229,-0.41896501,0.079979189,2.1415274,-1.3635085,-0.32089534,0.09917669,2.1535516,-0.51425904,-0.22066791,0.18635921,2.372787,9,4.8395061,5.8775511,7.2997561,3.809427,4.4933958,3.0897653,3,3,1,0,0.192,0.14234,3.516854,0,1,1,1,0,4,0,2.7980001,-2.7980001,1.1213527,-1.1213527,0.23154943,0.29541716,28.908817,17.061544,17.238026,0,10.324173,14.708499,0,8.701313,12.254904,22.301268,0,0,13.566921,14.418659,0.66756409,0.44670945,0.17547564,0.33243594,0.55329055,0.15696028,106.46587,71.243065,27.98558,53.018253,88.241058,25.032671,0.5,1,2.7980001,-2.7980001,0.23552537,0.35382417,0.32307738,0.39215034,0.39215034,0.67692262,0.60784966,0.28477228,51.525715,62.541752,62.541752,107.95841,96.942375,45.416656,3,0,0,0.23552537,0.35382417,0,0.36449999,32.897186,7.7454643,27.844185,25.385227,0,0,0,17.643185,37.736813,32.100792,3.50422,23.862217,0,25.385227,3.9819686,32.897186,55.379993,7.7454643,32.100792,63.32,0.71696228,4,2.4643669,5.9662862,159.48413,178.94182,0,0,0,0,83.533485,14.708499,44.876331,129.159,104,7,34,0.19958426,0.003026654,0.0,0,0,0 998,OC(=O)CCCC,Pentanoic Acid,,,,,,,,,,,,,,,,0,Ekins,,,,,,,0/1,Ekins,Negative,0,17.07193,1,1,0,0,2,0,0,0,17,2,4,7,4,22.657948,1.3328204,0,0,5,0,0,10,0,0,2,0,0,2.7140133,-2.565371,-0.33626133,0.31047586,2.5450172,-2.4471569,-0.27678496,0.3031517,2.6742289,-2.3300469,-0.16736105,0.42283639,2.7793903,11.89007,3,0.5,0,16,1,6,5,3,0.5,15,0,5.6986704,4.4767823,3.6213202,3.6986706,3.2700555,2.4883912,2.0606601,2.115355,0,0,0.70077461,5,0,-0.78797644,-0.3408702,0.017196003,2.0585992,-0.872527,-0.22528064,0.012818723,2.1535578,-0.52815527,-0.17385323,0.11766192,2.2650783,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,2,1,1,0,1.28,-0.82595003,2.8122103,0,1,0,1,0,3,0,1.22,-1.22,0.76146895,-0.76146895,0.34090361,0.43503734,47.089787,0,0,0,10.324173,14.708499,0,8.701313,27.44899,0,0,0,13.566921,7.7675405,0.64224887,0.44353056,0.16460858,0.35775113,0.55646944,0.19314256,83.240089,57.484764,21.334461,46.367134,72.122459,25.032671,0.40000001,0.66666669,1.22,-1.22,0.54016393,0.53278691,0.64224887,0.16460858,0.16460858,0.35775113,0.8353914,0.19314256,83.240089,21.334461,21.334461,46.367134,108.27277,25.032671,3,0,0,0.54016393,0.53278691,1,1.2612,0,7.7454643,23.862217,25.385227,0,0,0,0,56.605217,33.326015,2.71608,23.862217,0,25.385227,0,0,56.605217,7.7454643,33.326015,37.299999,0.80309099,3.5849626,2.2125823,5.195847,129.60722,145.74301,0,0,0,0,76.833931,14.708499,27.133842,102.133,52,4,24,0.23690979,0.001311227,0.0,0,0,0 999,OC(=O)CCCCCCCC(O)=O,Azelaic Acid,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,29.716688,0,0,2,3,4,0,0,0,29,4,8,13,7,40.352123,1.3914526,0,0,9,0,0,16,0,0,4,0,0,2.9234202,-2.6724265,-0.51587284,0.44741347,2.6361172,-2.5324523,-0.47662503,0.39322752,2.781621,-2.4295337,-0.30389115,0.58140266,2.8784723,19.407312,8,0.66666669,0,28,2,12,8,8,0.66666669,26,0,10.104448,7.6606712,5.9497476,6.1044478,6.1258979,4.5625687,3.7071068,3.8164966,0,0,0.74349201,10,0,-0.79703099,-0.44278243,0.087471008,2.3869991,-0.87297088,-0.32201064,0.037794679,2.4921341,-0.53128481,-0.23408756,0.20343894,2.5962691,13,8.5917158,12,11.191,7.296,10.07304,6.2807336,4,2,1,0,1.686,-1.29526,4.9104071,0,1,0,1,0,8,0,2.4400001,-2.4400001,1.4392362,-1.4392362,0.18036486,0.23016891,77.118034,0,0,0,20.648346,29.416998,0,17.402626,26.103939,0,0,0,27.133842,15.535081,0.56536013,0.40389928,0.19998664,0.43463987,0.59610075,0.23465322,120.6246,86.175491,42.668922,92.734268,127.18337,50.065342,0.5,1,2.4400001,-2.4400001,0.27008197,0.26639345,0.56536013,0.19998664,0.19998664,0.43463987,0.80001336,0.23465322,120.6246,42.668922,42.668922,92.734268,170.68994,50.065342,5,0,0,0.27008197,0.26639345,1,1.8863,0,15.490929,47.724434,50.770454,0,0,0,0,132.07884,0,4.7590599,47.724434,0,50.770454,0,0,132.07884,15.490929,0,74.599998,0.5894835,4.5849624,3.2130334,7.0079575,213.35886,253.16075,0,0,0,0,110.65946,29.416998,54.267685,188.22299,344,10,50,0.30232373,0.0025139104,0.0,0,0,0 1000,OC(=O)CCCCCCCCC=C,Undecylenic Acid,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.299858,0,0,1,2,2,0,0,0,33,2,4,13,10,39.972694,1.2112938,0,0,11,0,0,20,0,0,2,0,0,2.840754,-2.6958115,-0.56457019,0.52833045,2.6394007,-2.5347967,-0.49933019,0.53049827,2.802175,-2.4454598,-0.37517589,0.66560912,2.8897378,22.82214,9,0.75,0,32,2,12,10,9,0.75,30,0,9.9413109,8.296773,7.4413114,7.9413114,6.2700558,5.0977807,4.6700501,5.115355,0,0,0.64339548,11,0,-0.80063504,-0.40353686,0.092030928,2.4447689,-0.87253529,-0.2695837,0.091619164,2.5819442,-0.53159779,-0.21761489,0.20906049,2.6632822,13,10.083333,12,11.306025,8.6589355,10.194596,7.5306268,2,1,1,0,3.2850001,-3.5646701,5.5587039,0,1,1,1,0,9,0,1.808,-1.808,1.1303482,-1.1303482,0.22965279,0.29306671,76.947487,12.796158,0,0,10.324173,14.708499,0,26.103939,47.060158,22.301268,0,0,13.566921,7.7675405,0.79977584,0.50436896,0.092127196,0.20022413,0.49563101,0.10809693,185.20901,116.79983,21.334461,46.367134,114.77632,25.032671,0.45454547,0.83333331,1.808,-1.808,0.36449116,0.35951328,0.65055424,0.24134883,0.24134883,0.34944576,0.75865114,0.10809693,150.65285,55.890633,55.890633,80.923302,175.68552,25.032671,6,0,0,0.36449116,0.35951328,1,3.3778,0,7.7454643,23.862217,25.385227,0,0,0,17.643185,150.94725,32.100792,5.4768801,23.862217,0,25.385227,0,0,168.59042,7.7454643,32.100792,37.299999,0.5894835,4.5849624,3.2942035,7.0021086,231.57614,286.41635,0,0,0,0,171.68491,14.708499,27.133842,184.27899,354,10,48,0.3592965,0.0084853806,0.0,0,0,0 1001,OC(=O)CCCCCCNC1c2c(CCc3c1cccc3)cccc2,Amineptine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/6,Zhu Fourches LiuR LiuZ_Pfizer Ekins Chen,Positive,1,59.42741,0,0,2,3,3,0,12,0,52,3,6,25,21,67.933411,1.3064116,0,0,22,0,0,27,0,1,2,0,0,1.4855348,-2.6796231,-0.53203541,0.59414881,2.6285596,-2.6665289,-0.47653392,0.69274372,2.7456946,-2.4242368,-0.40325043,0.7296555,2.88855,31.134588,8,0.2962963,12,54,1,27,9,8,0.2962963,41,0,17.484917,14.708468,13.353006,14.77781,12.25402,9.3626709,8.2927113,10.191072,0,0,0.67461878,13,0,-0.83829021,-0.40456921,0.087401763,2.8201311,-1.1207359,-0.29827884,0.14073548,2.9236908,-0.53020966,-0.22986859,0.18837325,3.0919552,19.753086,10.364081,5.7362962,15.559336,8.0770264,4.4347744,5.0269265,3,2,1,0,5.1209998,-4.73737,10.262325,0,1,17,1,3,8,1,3.895,-3.8959999,1.7462796,-1.7462796,0.14865181,0.18969895,76.947487,41.534435,8.6190128,0,10.324173,14.708499,0,56.831738,115.44186,0,0,0,13.566921,7.9044313,0.86554813,0.56015313,0.06207772,0.13445188,0.4398469,0.072374165,299.37454,193.74495,21.471352,46.504025,152.13361,25.032671,0.46153846,0.85714287,3.895,-3.8959999,0.16919127,0.23100616,0.79339188,0.37106881,0.06207772,0.20660813,0.62893122,0.14453042,274.41724,128.34474,21.471352,71.461319,217.53381,49.989971,7,0,3,0.16919127,0.23100616,1,4.5947399,18.01075,7.7454643,23.862217,43.824806,12.7423,37.736813,0,141.14548,98.323997,0,10.09695,23.862217,0,43.395977,16.724268,0,273.2243,26.185041,0,49.330002,0.42433795,5.7548876,3.5492861,8.9658356,345.87854,500.22766,0,0,0,0,272.96063,14.708499,32.816418,337.46298,1662,39,124,0.055385642,0.092051364,0.4,1,0,1 1002,OC(=O)CCCCCN,Aminocaproic acid,0,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,NA ,,Rodgers,,,,1/5,Zhu Fourches LiuZ_SIDER LiuZ_OBrien Ekins Rodgers(NA),Negative,0,21.932308,1,0,0,1,3,0,0,0,22,3,6,9,5,32.492004,1.4769093,0,0,6,0,0,13,0,1,2,0,0,2.7601418,-2.6338594,-0.51585513,0.44740978,2.5942233,-2.6741998,-0.47654465,0.39322743,2.6988513,-2.3871076,-0.30388933,0.58139491,2.8370247,14.509691,5,0.625,0,21,1,8,7,5,0.625,20,0,7.112884,5.4683461,4.0355339,4.112884,4.2700558,3.1895325,2.3535533,2.4082482,0,0,0.70965427,7,0,-0.84128821,-0.42238167,0.087416217,2.2183578,-1.3632607,-0.30772528,0.054200001,2.2817545,-0.5280965,-0.2322313,0.20340033,2.4307687,9,6.125,8,8.0597343,5.4008284,6.9492502,4.8365822,3,3,1,0,0.29300001,0.23503,3.5941675,0,1,0,1,0,5,0,2.21,-2.21,1.0694391,-1.0694391,0.24273251,0.30975813,51.355175,0,17.238026,0,10.324173,14.708499,0,30.594952,8.701313,0,0,0,13.566921,14.418659,0.67050523,0.41813934,0.17392318,0.32949477,0.58186066,0.15557161,107.88947,67.281845,27.98558,53.018253,93.62587,25.032671,0.42857143,0.75,2.21,-2.21,0.29819006,0.4479638,0.48138842,0.17392318,0.17392318,0.51861155,0.82607681,0.34468839,77.459114,27.98558,27.98558,83.448601,132.92213,55.463024,4,0,0,0.29819006,0.4479638,1,0.59009999,32.897186,7.7454643,23.862217,43.824806,0,0,0,0,75.473625,0,3.51582,23.862217,0,25.385227,0,32.897186,75.473625,26.185041,0,63.32,0.71696228,4,2.6734166,5.9311342,160.90771,184.84352,0,0,0,0,83.533485,14.708499,44.876331,131.175,114,6,32,0.087231845,0.001579311,0.0,0,0,0 1003,OC(=O)CCCN,Gamma(Amino)-Butyric Acid,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,15.745137,1,1,0,0,3,0,0,0,16,3,6,7,3,25.470675,1.5919172,0,0,4,0,0,9,0,1,2,0,0,2.7140133,-2.5317497,-0.51578438,0.44747528,2.5184007,-2.667258,-0.47683123,0.39322683,2.5321686,-2.2887008,-0.30388924,0.58139825,2.7523122,10.136863,3,0.5,0,15,1,6,5,3,0.5,14,0,5.6986704,4.0541325,2.6213202,2.6986706,3.2700555,2.1895325,1.3535534,1.4082483,0,0,0.75832528,5,0,-0.84060949,-0.43268961,0.087832816,2.0006061,-1.3632634,-0.3460896,0.054200001,1.9921379,-0.517699,-0.23334755,0.20350711,2.2111833,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,3,3,1,0,-0.59100002,0.63857001,2.6521668,0,1,0,1,0,3,0,2.21,-2.21,0.96451247,-0.96451247,0.26918179,0.3434554,34.293629,0,17.238026,0,10.324173,14.708499,0,21.893639,0,0,0,0,13.566921,14.418659,0.58069623,0.39447817,0.22132866,0.41930375,0.60552186,0.19797508,73.425293,49.879219,27.98558,53.018253,76.564323,25.032671,0.40000001,0.66666669,2.21,-2.21,0.29819006,0.4479638,0.34003273,0.22132866,0.22132866,0.6599673,0.77867132,0.43863863,42.994942,27.98558,27.98558,83.448601,98.457962,55.463024,3,0,0,0.29819006,0.4479638,1,-0.1901,32.897186,7.7454643,23.862217,43.824806,0,0,0,0,37.736813,0,2.5924201,23.862217,0,25.385227,0,32.897186,37.736813,26.185041,0,63.32,0.80309099,3.5849626,2.2125823,5.195847,126.44354,135.98517,0,0,0,0,51.916496,14.708499,44.876331,103.12099,52,4,24,0.065128878,0.00069215696,0.0,0,0,0 1004,OC(=O)CCCO,Gamma-Hydroxybutyrate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,14.780344,1,1,0,0,3,0,0,0,15,3,6,7,3,21.848471,1.4565648,0,0,4,0,0,8,0,0,3,0,0,2.7140133,-2.4890018,-0.57896876,0.55141455,2.5151758,-2.4967475,-0.56815052,0.45644084,2.5365825,-2.2716243,-0.39851236,0.67038256,2.7290666,9.7036562,3,0.5,0,14,1,6,5,3,0.5,13,0,5.6986704,3.9239957,2.6213202,2.6986706,3.2700555,2.097512,1.3535534,1.4082483,0,0,0.80181897,5,0,-0.80035412,-0.43401119,0.12374467,1.9647806,-0.87852341,-0.38988027,0.012362342,1.9655517,-0.52218825,-0.24688448,0.21884051,2.1612592,7,4.1666665,6,6.0467501,3.4975834,4.8770623,3.0212874,3,2,1,0,-0.36899999,0.53246999,2.4897225,0,1,0,1,0,3,0,1.9,-1.9,1.0121725,-1.0121725,0.25653911,0.39024401,40.714149,8.5307722,0,0,20.648346,14.708499,0,8.701313,0,0,0,0,13.566921,15.535081,0.47339731,0.3088378,0.23775157,0.52660269,0.69116223,0.28885111,57.946236,37.803314,29.102001,64.458847,84.601768,35.356846,0.40000001,0.66666669,1.9,-1.9,0.34684211,0.35789475,0.35125127,0.23775157,0.23775157,0.6487487,0.7622484,0.41099712,42.994942,29.102001,29.102001,79.410141,93.303078,50.308136,3,0,0,0.34684211,0.35789475,1,-0.1565,25.385227,7.7454643,23.862217,46.311485,0,0,0,0,37.736813,0,2.39556,23.862217,25.385227,25.385227,0,0,37.736813,28.671722,0,57.529999,0.80309099,3.5849626,2.2125823,5.195847,122.40508,129.83604,0,0,0,0,53.675465,14.708499,40.700764,104.105,52,4,24,0.21283834,0.0010778244,0.0,0,0,0 1005,OC(=O)CCN(C(=O)c1cc2nc(n(c2cc1)C)CNc1ccc(cc1)C(N)=N)c1ncccc1,Dabigatran,0,Zhu LD,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,70.775826,0,0,4,6,6,0,21,0,60,5,11,35,20,97.814255,1.6302376,0,0,25,0,0,25,0,7,3,0,0,1.2816187,-2.475925,-0.62146217,0.64499509,2.498054,-2.584162,-0.53013706,0.74199069,2.4712362,-2.2087235,-0.4445281,0.79625934,2.7627137,35.846176,10,0.2631579,22,63,3,38,3,10,0.2631579,38,0,24.949018,19.102089,14.472174,16.672998,16.829407,10.916155,6.5551829,8.9907312,0,0,0.75297385,18,0,-0.8477813,-0.44785768,0.08510033,2.6709452,-1.3703461,-0.36981133,0.15183583,2.7493927,-0.49503419,-0.2230915,0.19798714,2.9683723,28.01939,13.181203,7.3127494,19.149817,8.8994026,4.8937063,4.8691983,10,5,1,0,2.487,-4.3425298,13.152156,0,1,23,0,4,9,2,7.6739998,-7.6729999,3.3115726,-3.3115726,0.078904904,0.11582475,94.15126,90.74276,42.190701,25.857038,10.324173,27.65803,0,110.29414,12.254904,0,0,11.365152,39.467537,14.418659,0.78435701,0.39229336,0.13630255,0.21564299,0.60770661,0.079340443,375.49081,187.80038,65.25135,103.23355,290.92395,37.982204,0.5,1,7.6739998,-7.6729999,0.085874379,0.11325427,0.54793692,0.40628797,0.13630255,0.45206311,0.59371203,0.31576055,262.31073,194.49994,65.25135,216.41362,284.22443,151.16228,9,0,4,0.085874379,0.11325427,1,3.6115699,36.0215,68.813072,23.862217,43.824806,32.561287,0,0,229.60645,18.868406,56.421432,13.41511,47.724434,35.47015,60.181507,8.69907,60.28088,230.95418,33.771748,32.897186,150.22,0.33549348,6.2479277,3.9768903,9.9446516,478.72437,626.21161,24.932074,0,0,23.425066,293.20715,61.229717,93.233467,471.521,4252,55,182,0.014840956,0.67011619,0.2,4,4,0 1006,OC(=O)CC[C@@H](NC(=O)c1ccc(cc1)[C@@H](Cc1nc2c(nc(nc2N)N)nc1)CC#C)C(O)=O,Pralatrexate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,67.526237,0,0,3,5,9,0,16,0,58,7,16,35,17,100.41792,1.7313435,0,0,23,0,0,23,0,7,5,0,0,1.4804294,-2.5460765,-0.64690328,0.69949138,2.5980496,-2.7052398,-0.53864467,0.80591482,2.6336558,-2.3092558,-0.49986199,0.85431087,2.823663,32.63776,10,0.27027026,17,60,3,37,5,12,0.32432431,39,1,25.534805,18.509956,12.947229,14.999271,16.671944,10.51053,6.5114727,8.4562559,2,0,0.79225361,19,0,-0.81044805,-0.47508332,0.10361645,2.6772203,-1.3403577,-0.42339689,0.16445385,2.7317653,-0.51235276,-0.24401729,0.22643989,2.9461563,29.554419,14.235294,8.7719831,20.198931,9.6110811,5.8702283,5.5466733,12,7,0,2,0.24359,-4.4061599,12.582301,1,1,18,0,3,11,4,9.1409998,-9.1409998,3.7245853,-3.7245853,0.075766087,0.091297776,57.999641,49.037785,59.777512,19.809576,36.329918,42.366531,0,44.120975,24.509808,41.663353,5.6825762,17.047728,54.003002,15.671971,0.64655566,0.43309954,0.18529685,0.35344434,0.56690043,0.16814749,302.60123,202.69942,86.722702,165.41914,265.32095,78.696449,0.47368422,0.89999998,9.1409998,-9.1409998,0.078765996,0.0984575,0.47347713,0.39591607,0.19743858,0.52652287,0.60408396,0.32908428,221.59694,185.29678,92.405273,246.42343,282.72357,154.01816,10,0,3,0.078765996,0.0984575,1,0.98157799,83.805122,87.89183,51.706402,67.801025,64.478294,18.868406,4.4107962,91.646538,56.605217,4.2270131,12.60496,71.586647,67.14212,68.781204,34.551235,8.0864592,229.05508,52.237896,0,207.3,0.32906306,6.2094536,4.0056624,9.9453621,468.02039,602.68701,36.297226,0,0,41.167557,218.70868,80.42923,131.73247,477.48099,4344,54,176,0.36170354,0.34383956,0.2,0,1,0 1007,OC(=O)CC[C@H](N)C(O)=O,Glutamate,0,Zhu LD,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,19.109137,0,0,2,4,5,0,0,0,19,5,10,10,3,32.571659,1.7142978,0,0,5,0,0,9,0,1,4,0,0,3.3270686,-2.5276494,-0.51661867,0.44800958,2.5791686,-2.7298291,-0.47954121,0.39326218,2.536978,-2.302597,-0.30410931,0.58211863,2.7989013,11.094863,4,0.44444445,0,18,2,9,5,4,0.44444445,16,0,8.1462641,5.2798381,2.9915638,3.1462643,4.536581,2.7392721,1.5504768,1.6498299,1,0,0.86488354,6,0,-0.81171149,-0.47793251,0.089774042,2.1380129,-1.3635063,-0.44385099,0.054200001,2.0707667,-0.51269746,-0.23950385,0.20623049,2.3439405,10,4.7603307,5.5308642,8.1884441,3.8015206,4.3267159,3.112854,5,4,1,0,-3.36373,0.64273,3.308836,0,1,0,1,0,4,0,3.4300001,-3.4300001,1.5287807,-1.5287807,0.18089668,0.21668693,25.762857,7.4113464,17.238026,0,20.648346,29.416998,0,8.701313,0,0,0,0,27.133842,22.186199,0.37295863,0.3660678,0.31116956,0.6270414,0.63393217,0.3158718,59.113544,58.021355,49.320042,99.385384,100.47758,50.065342,0.5,1,3.4300001,-3.4300001,0.19212829,0.28862974,0.24435216,0.31116956,0.31116956,0.75564784,0.68883044,0.44447827,38.729557,49.320042,49.320042,119.76937,109.17889,70.449333,3,0,0,0.19212829,0.28862974,1,-0.73689997,32.897186,15.490929,51.706402,50.770454,0,0,0,0,37.736813,0,3.2481,47.724434,0,50.770454,3.9819686,32.897186,37.736813,15.490929,0,100.62,0.68007702,4.1699252,2.5111432,6.2897353,158.49893,170.11539,0,0,0,0,38.31654,29.416998,72.01017,147.12999,136,9,40,0.098125324,0.0024253749,0.0,0,0,0 1008,OC(=O)CN,Glycine,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,9.5579653,1,1,0,0,3,0,0,0,10,3,6,5,1,17.60964,1.760964,0,0,2,0,0,5,0,1,2,0,0,2.6693285,-2.2764714,-0.51214796,0.45476073,2.2954617,-2.6323569,-0.48549107,0.39176726,2.0274134,-2.0249918,-0.30386326,0.58196235,2.5273945,5.7640352,1,0.25,0,9,1,4,3,1,0.25,8,0,4.2844572,2.639919,1.2071068,1.2844571,2.2700555,1.1895326,0.35355338,0.40824831,0,0,0.86158317,3,0,-0.81376284,-0.45984453,0.10003087,1.6371068,-1.3631796,-0.47156569,0.054200001,1.448378,-0.48159593,-0.23528522,0.20592061,1.8489126,5,2.25,4,4.0214376,1.6858125,2.67325,1.3558779,3,3,1,0,-3.5197301,0.72226,1.6970668,0,1,0,1,0,1,0,2.21,-2.21,0.91593093,-0.91593093,0.29845288,0.36063033,0,21.723097,17.238026,0,10.324173,14.708499,0,0,0,0,0,0,13.566921,14.418659,0.42358541,0.3042593,0.3042593,0.57641459,0.6957407,0.27215528,38.961124,27.98558,27.98558,53.018253,63.993793,25.032671,0.33333334,0.5,2.21,-2.21,0.29819006,0.4479638,0.092746578,0.3042593,0.3042593,0.90725344,0.6957407,0.60299414,8.5307722,27.98558,27.98558,83.448601,63.993793,55.463024,2,0,0,0.29819006,0.4479638,1,-0.97030002,32.897186,7.7454643,23.862217,43.824806,0,0,0,0,0,0,1.6690201,23.862217,0,25.385227,0,32.897186,0,26.185041,0,63.32,0.90438145,3,1.5219281,4.1971598,91.979378,87.126816,0,0,0,0,20.299505,14.708499,44.876331,75.067001,18,2,16,0.089326471,0.00033734296,0.0,0,0,0 1009,OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O,Edetate Disodium,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,36.884689,0,0,2,4,10,0,0,0,36,8,18,20,6,62.898018,1.7471672,0,0,10,0,0,16,0,2,8,0,0,4.357224,-2.6543374,-0.52069771,0.46269488,2.6155806,-2.8158579,-0.49673444,0.39513916,2.4518209,-2.3905411,-0.3086628,0.59324431,2.8675613,25.283312,11,0.57894737,0,35,4,19,7,11,0.57894737,31,0,15.706742,10.558915,6.2426405,6.5520415,9.2012854,5.5225039,1.9142135,2.1329932,0,0,0.87814283,9,0,-0.82642806,-0.48130116,0.10565758,2.5052478,-0.97372842,-0.48069409,0.036989246,2.3699734,-0.51511657,-0.24192245,0.21444991,2.725064,20,10.6875,12.489796,16.500256,8.7220001,10.112,7.1957612,10,4,1,0,-1.936,0.63032001,6.4181767,0,1,0,0,0,11,2,6.5,-6.5,2.9423187,-2.9423187,0.093052141,0.11225918,43.446194,86.892387,0,0,41.296692,58.833996,0,0,0,0,0,0,54.267685,31.070162,0.41271579,0.27022141,0.27022141,0.58728421,0.72977859,0.3170628,130.33858,85.337845,85.337845,185.46854,230.46927,100.13068,0.44444445,0.80000001,6.5,-6.5,0.10138462,0.12461539,0.16207561,0.27022141,0.27022141,0.83792436,0.72977859,0.56770295,51.184631,85.337845,85.337845,264.62247,230.46927,179.28464,5,0,0,0.10138462,0.12461539,1,-2.0711999,0,37.230484,95.448868,212.17838,0,0,0,0,0,0,6.34232,95.448868,6.2486277,101.54091,0,0,0,141.61932,0,155.67999,0.45294255,5.2479277,3.1502945,8.3679457,315.8071,332.79779,0,0,0,0,121.79704,58.833996,108.53537,292.24399,910,21,86,0.16333205,0.0022832516,0.0,0,0,0 1010,OC(=O)CNC(=O)c1ccc(N)cc1,Para-Aminohippuric acid,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,27.11393,0,0,1,2,3,0,6,0,24,4,7,14,7,41.535606,1.7306503,0,0,9,0,0,10,0,2,3,0,0,2.2200513,-2.3394156,-0.60680532,0.62674844,2.3647029,-2.6093991,-0.54255289,0.66698682,2.3133452,-2.0605087,-0.42875165,0.76605177,2.6308866,12.84807,3,0.21428572,6,24,2,14,3,4,0.2857143,16,0,10.552042,7.3575683,5.0165076,5.8449349,6.5922241,3.9490042,2.4249206,3.3745749,0,0,0.7958743,9,0,-0.81545347,-0.45758304,0.1066342,2.1681194,-1.3342841,-0.39995557,0.16576123,2.2091413,-0.4710342,-0.23131104,0.20732225,2.4556599,12.071428,5.7777777,4.3878117,7.9718752,3.6791739,2.7166083,2.0949941,5,4,1,0,0.037999999,-1.24773,5.0716224,1,1,6,1,1,3,0,4.02,-4.02,1.68847,-1.68847,0.1652396,0.20299636,8.9080906,25.592316,30.430351,8.6190128,10.324173,27.65803,0,49.019615,0,0,0,0,27.133842,14.555551,0.60605615,0.44851941,0.20613721,0.39394388,0.55148059,0.18780665,122.56939,90.709007,41.689392,79.671593,111.53197,37.982204,0.44444445,0.80000001,4.02,-4.02,0.16393034,0.2238806,0.41297278,0.44851941,0.20613721,0.58702719,0.55148059,0.38088998,83.52002,90.709007,41.689392,118.72096,111.53197,77.03157,5,0,1,0.16393034,0.2238806,1,0.0832,50.90794,13.004248,23.862217,43.824806,27.047791,0,0,70.572739,0,2.7567475,5.0823398,47.724434,0,43.395977,3.185575,2.7567475,103.46992,31.443827,0,92.419998,0.59167278,4.8073549,2.9448397,7.2743459,202.24098,243.9958,13.566921,0,0,23.425066,92.441574,27.65803,64.125832,194.19,339,16,64,0.018095203,0.0065291761,0.0,0,0,0 1011,OC(=O)C[C@@](O)([C@@H](O)C(O)=O)C(O)=O,Hydroxycitric Acid,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,22.310345,0,0,2,4,8,0,0,0,22,8,16,14,3,34.597721,1.5726236,0,0,6,0,0,8,0,0,8,0,0,4.7308855,-2.4922063,-0.59313548,0.64658594,2.6900687,-2.7402551,-0.62546694,0.51433229,2.4568768,-2.3198967,-0.40615648,0.74372047,2.8482535,11.619656,5,0.38461539,0,21,3,13,5,5,0.38461539,18,0,11.516508,6.7452698,3.284457,3.5165079,6.2139373,3.2994556,1.5344571,1.6724852,2,0,1.0072758,6,0,-0.75287747,-0.49886817,0.19624102,2.3017228,-0.96489292,-0.51680565,0.037752621,2.1041484,-0.50833172,-0.25762349,0.26614639,2.4768782,14,5.1855955,3.5918367,11.348941,4.1297536,2.8218164,3.3477378,8,5,1,0,-2.187,0.94510001,3.8558302,0,1,0,1,0,5,0,5.02,-5.02,2.5325811,-2.5325811,0.11656006,0.14948396,8.5307722,12.9667,0,4.9049287,51.620865,44.125496,0,0,0,0,0,0,40.700764,38.8377,0.13090764,0.3943654,0.3943654,0.86909235,0.60563457,0.47472695,26.402401,79.538467,79.538467,175.28482,122.14876,95.746361,0.5,1,5.02,-5.02,0.13127489,0.13545817,0.10658816,0.3943654,0.3943654,0.89341182,0.60563457,0.49904644,21.497471,79.538467,79.538467,180.18976,122.14876,100.65129,3,0,0,0.13127489,0.13545817,1,-2.2776999,50.770454,23.236393,78.055298,76.155678,0,0,0,0,18.868406,0,3.8480999,71.586647,50.770454,76.155678,6.4686494,0,18.868406,23.236393,0,152.36,0.56466961,4.7004399,2.4550855,7.3559432,201.68723,206.61868,0,0,0,0,24.267014,44.125496,108.53537,208.12199,288,21,64,0.11960697,0.0032086892,0.0,0,0,0 1012,OC(=O)C[C@H](N)C(O)=O,Aspartate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,16.015551,0,0,2,3,5,0,0,0,16,5,10,9,2,28.348516,1.7717823,0,0,4,0,0,7,0,1,4,0,0,3.41747,-2.4372513,-0.52180564,0.45624003,2.5308342,-2.7227297,-0.49156711,0.39488018,2.3649681,-2.2158937,-0.3073279,0.59019625,2.7400959,8.9084492,3,0.375,0,15,2,8,4,3,0.375,13,0,7.4391575,4.572731,2.284457,2.4391575,4.036581,2.2392721,1.0504768,1.1498299,1,0,0.91362798,5,0,-0.80905926,-0.49244717,0.10151266,2.0174482,-1.3634818,-0.47453803,0.054200001,1.8729458,-0.4950026,-0.24326198,0.21657223,2.2208726,9,3.9200001,4.5,7.1872501,3.03104,3.3716249,2.4205379,5,4,1,0,-3.8057301,0.84450001,2.826721,0,1,0,1,0,3,0,3.4300001,-3.4300001,1.5087528,-1.5087528,0.18362185,0.21953154,8.5307722,12.9667,20.383986,0,20.648346,29.416998,0,0,0,0,0,0,27.133842,22.186199,0.29647055,0.34912682,0.34912682,0.70352948,0.65087318,0.35440266,41.881458,49.320042,49.320042,99.385384,91.9468,50.065342,0.40000001,0.66666669,3.4300001,-3.4300001,0.19212829,0.28862974,0.15217634,0.34912682,0.34912682,0.84782368,0.65087318,0.49869686,21.497471,49.320042,49.320042,119.76937,91.9468,70.449333,3,0,0,0.19212829,0.28862974,1,-1.127,32.897186,15.490929,51.706402,50.770454,0,0,0,0,18.868406,0,2.7864001,47.724434,0,50.770454,3.9819686,32.897186,18.868406,15.490929,0,100.62,0.71696228,4,2.2607846,5.9966536,141.26685,145.6862,0,0,0,0,22.508045,29.416998,72.01017,133.103,96,8,36,0.10506686,0.00075925689,0.0,0,0,0 1013,OC(=O)Cc1ccc(NC(=O)C)cc1,Actarit,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,28.440723,1,1,0,0,3,0,6,0,25,3,6,14,8,40.068489,1.6027396,0,0,10,0,0,11,0,1,3,0,0,2.1955349,-2.3353336,-0.57271063,0.46502712,2.347249,-2.3624349,-0.53807992,0.40073606,2.3996308,-2.0380807,-0.34263283,0.64719492,2.6340461,14.601277,3,0.21428572,6,25,2,14,2,4,0.2857143,17,0,10.552042,7.7802181,6.0165076,6.8449349,6.5753875,4.1603289,3.0284741,4.0268402,0,0,0.76137626,9,0,-0.81413019,-0.48061183,0.08185374,2.2156551,-0.9973864,-0.37567523,0.042258527,2.3083282,-0.46826202,-0.23762386,0.20984446,2.5057645,12.071428,5.7777777,4.8888888,8.3276844,3.8591623,3.1850729,2.2955632,4,2,1,0,0.96200001,-1.6252,5.2537789,0,1,6,1,1,3,0,3.0799999,-3.0810001,1.4215069,-1.4215069,0.18567811,0.23286693,46.774158,25.762857,0,8.6190128,23.273705,14.708499,0,26.718348,24.509808,0,0,0,27.133842,7.9044313,0.64450431,0.41998282,0.17058168,0.35549572,0.58001721,0.18491402,132.38419,86.266426,35.038273,73.020477,119.13823,37.982204,0.44444445,0.80000001,3.0799999,-3.0810001,0.21396104,0.21097046,0.56018132,0.41998282,0.17058168,0.43981865,0.58001721,0.26923698,115.06386,86.266426,35.038273,90.340805,119.13823,55.302528,5,0,1,0.21396104,0.21097046,1,1.2720701,0,31.014997,47.724434,25.385227,3.185575,18.868406,0,70.572739,0,36.082764,5.20855,47.724434,0,25.385227,3.185575,20.767498,89.441139,13.004248,33.326015,66.400002,0.59167278,4.8073549,2.9754748,7.2609954,205.40466,253.75365,13.566921,0,0,5.6825762,117.35902,27.65803,46.383339,193.202,345,15,64,0.11211936,0.0090468135,0.0,0,0,0 1014,OC(=O)Cc1ccc(cc1)-c1ccccc1,Felbinac,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.245518,1,1,0,0,2,0,12,0,28,2,4,16,13,36.283421,1.2958364,0,0,14,0,0,12,0,0,2,0,0,1.7286123,-2.3110368,-0.64772004,0.69811022,2.3389685,-2.3192406,-0.53807992,0.80591482,2.4280536,-2.026994,-0.49986199,0.85431087,2.6177013,14.076484,3,0.17647059,12,29,1,17,2,3,0.17647059,16,0,11.380469,8.7587214,7.9032593,9.3804693,7.7540202,5.1168885,4.6891575,6.5993195,0,0,0.7018708,10,0,-0.7539776,-0.38882184,0.080110736,2.3085151,-0.88939476,-0.26386139,0.16445385,2.4655414,-0.45914549,-0.21605732,0.19305076,2.6186509,12.456747,6.0743804,3.7692308,8.4477739,4.0011735,2.4287112,2.1125631,2,1,1,0,3.631,-3.8421299,6.407515,0,1,12,1,2,3,0,2.7130001,-2.714,1.1841244,-1.1841244,0.22290118,0.27954999,8.5307722,47.089787,0,0,10.324173,14.708499,0,6.6256189,110.29414,0,0,0,13.566921,7.7675405,0.7881884,0.63156468,0.097458817,0.21181159,0.36843529,0.11435276,172.54031,138.25421,21.334461,46.367134,80.653229,25.032671,0.5,1,2.7130001,-2.714,0.24290453,0.2394989,0.74843961,0.61138684,0.097458817,0.25156042,0.38861313,0.1541016,163.839,133.83714,21.334461,55.068447,85.070312,33.733986,5,0,2,0.24290453,0.2394989,1,2.98067,0,7.7454643,23.862217,25.385227,3.185575,18.868406,0,165.15981,0,0,6.3217802,23.862217,0,25.385227,3.185575,6.37115,177.65706,7.7454643,0,37.299999,0.56510133,5.0874629,3.0880182,7.6552868,218.90744,302.40323,0,0,0,0,164.71057,14.708499,27.133842,212.248,483,20,78,0.14856194,0.029386736,0.0,0,0,0 1015,OC(=O)Cc1ccc(cc1)CC(C)C,Ibufenac,,,,,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,4/4,LiuR LiuZ_OBrien Ekins Chen,Positive,1,33.392689,1,0,0,1,2,0,6,0,30,2,4,14,11,38.187168,1.2729056,0,0,12,0,0,16,0,0,2,0,0,2.1932573,-2.6153586,-0.56302208,0.5295555,2.5546327,-2.520714,-0.50767559,0.51652545,2.6554487,-2.3621521,-0.37261066,0.66365623,2.8131146,18.449312,4,0.2857143,6,30,1,14,4,4,0.2857143,23,0,10.552042,8.6564264,7.8009648,8.552042,6.5753875,4.8727074,4.4449763,5.4206867,0,0,0.67424393,9,0,-0.79574174,-0.39667246,0.077247232,2.3986712,-0.88941109,-0.28357053,0.080180019,2.5046942,-0.53110796,-0.22381516,0.19026846,2.6609452,12.071428,5.7777777,4.8888888,9.3661032,4.3870897,3.651001,2.9349954,2,1,1,0,3.244,-3.4353299,5.7427239,0,1,6,1,1,4,0,2.1070001,-2.108,1.1058558,-1.1058558,0.23867734,0.29933557,46.919247,25.762857,0,0,10.324173,14.708499,0,13.118393,86.514969,0,0,0,13.566921,7.7675405,0.78797066,0.55316621,0.097559027,0.21202937,0.44683379,0.11447034,172.31546,120.96783,21.334461,46.367134,97.714775,25.032671,0.44444445,0.80000001,2.1070001,-2.108,0.31276697,0.30834913,0.74818093,0.34191635,0.097559027,0.25181904,0.65808368,0.15426004,163.61415,74.771156,21.334461,55.068447,143.91144,33.733986,5,0,1,0.31276697,0.30834913,1,2.51214,0,7.7454643,23.862217,25.385227,10.781946,37.736813,0,70.572739,0,66.652031,5.63238,23.862217,0,29.796022,6.37115,0,108.30955,7.7454643,66.652031,37.299999,0.59167278,4.8073549,2.9754748,7.2609954,218.6826,285.14606,0,0,0,0,160.29349,14.708499,27.133842,192.258,345,15,64,0.096049629,0.0053689489,0.0,0,0,1 1016,OC(=O)Cc1n(C)c(cc1)C(=O)c1ccc(cc1)C,Tolmetin,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/5,Zhu LiuR LiuZ_SIDER LiuZ_OBrien Ekins,Positive,1,39.907894,1,0,0,1,3,0,11,0,34,2,5,19,13,51.012131,1.5003568,0,0,15,0,0,15,0,1,3,0,0,1.8860576,-2.3338168,-0.55123156,0.54305327,2.3940687,-2.3536975,-0.49624777,0.58932579,2.4196584,-2.0552003,-0.33646786,0.80369556,2.6727495,20.294106,4,0.2,11,35,2,20,2,4,0.2,22,0,13.991199,10.882133,9.1712084,10.413849,8.9860706,5.9654398,4.4391575,6.0100031,0,0,0.73131728,11,0,-0.86341721,-0.39740255,0.08030463,2.4319623,-0.88949925,-0.28305656,0.07358285,2.5014575,-0.48519003,-0.21605732,0.20211226,2.7181621,15.39,6.6352043,3.7616327,10.7406,4.5291772,2.5233757,2.5603199,4,1,1,0,2.7309999,-2.6055501,7.3326173,0,1,11,1,2,4,0,3.4030001,-3.4030001,1.6049283,-1.6049283,0.16535388,0.21425331,66.269867,40.993179,0,0,18.782692,14.708499,0,43.257484,51.228157,0,0,0,27.133842,7.7675405,0.74682665,0.4789606,0.12919678,0.25317338,0.52103937,0.12397659,201.74869,129.38702,34.901382,68.39257,140.75424,33.491192,0.45454547,0.83333331,3.4030001,-3.4030001,0.19365266,0.19100793,0.57899183,0.45916143,0.17879714,0.42100817,0.5408386,0.24221103,156.40959,124.03844,48.300484,113.73167,146.10281,65.43119,6,1,2,0.19365266,0.19100793,1,2.5507901,0,15.332168,23.862217,25.385227,35.746861,18.868406,0,105.85911,0,66.223206,7.1645298,47.724434,1.8990928,25.385227,11.884645,0,124.72751,13.433075,66.223206,59.299999,0.5023343,5.321928,3.1771348,8.1833973,270.14127,351.81583,13.566921,0,0,0,191.78355,23.167019,40.700764,257.289,736,27,96,0.032689892,0.057589948,0.0,0,0,1 1017,OC(=O)[C@@H](N)CCCCN,Lysine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,23.699102,0,0,2,4,4,0,0,0,24,4,8,10,5,37.226357,1.5510982,0,0,6,0,0,14,0,2,2,0,0,3.1423776,-2.6463919,-0.53762436,0.51847982,2.6172996,-2.7516491,-0.49717227,0.50044692,2.6652889,-2.3988593,-0.37065524,0.63537562,2.8591988,14.942898,5,0.55555558,0,23,1,9,8,5,0.55555558,22,0,7.9831276,5.9159398,3.9057775,3.9831276,4.6807394,3.366236,2.1969235,2.2415817,1,0,0.73272729,7,0,-0.841488,-0.39197028,0.081961595,2.2848842,-1.3651519,-0.33987236,0.10742851,2.2864776,-0.52685475,-0.22987375,0.17850201,2.499706,10,5.7600002,5.5308642,9.0641108,5.1582298,4.9042344,4.675477,4,5,1,0,-2.98873,0.42559001,3.8527637,0,1,0,1,0,5,0,3.2,-3.2,1.3687935,-1.3687935,0.20203115,0.24115928,34.123089,7.4113464,34.476051,0,10.324173,14.708499,0,30.594952,8.701313,0,0,0,13.566921,21.069778,0.65898561,0.42253172,0.197951,0.34101436,0.57746828,0.14306337,115.30675,73.932968,34.6367,59.669373,101.04316,25.032671,0.42857143,0.75,3.2,-3.2,0.2059375,0.30937499,0.36857837,0.197951,0.197951,0.63142163,0.80204898,0.43347064,64.492416,34.6367,34.6367,110.48371,140.33942,75.847008,4,0,0,0.2059375,0.30937499,1,-0.4727,65.794373,7.7454643,27.844185,43.824806,0,0,0,0,56.605217,0,3.85166,23.862217,0,25.385227,3.9819686,65.794373,56.605217,26.185041,0,89.339996,0.68007702,4.1699252,2.6608009,6.2704711,174.97612,199.51488,0,0,0,0,74.424538,14.708499,62.61882,146.19,143,9,38,0.11451819,0.0037562074,0.0,0,0,0 1018,OC(=O)[C@@H](N)CCCN,Ornithine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,20.605516,0,0,2,4,4,0,0,0,21,4,8,9,4,33.609474,1.6004512,0,0,5,0,0,12,0,2,2,0,0,3.1746612,-2.6126201,-0.53788894,0.52036917,2.5946395,-2.7660902,-0.50329369,0.50013322,2.5837083,-2.3657227,-0.37105462,0.6364674,2.8337612,12.756484,4,0.5,0,20,1,8,7,4,0.5,19,0,7.276021,5.2088332,3.1986706,3.2760208,4.1807394,2.866236,1.6969234,1.7415817,1,0,0.75484747,6,0,-0.84144413,-0.39702895,0.086464256,2.2000968,-1.3642066,-0.36457989,0.10734437,2.1585307,-0.52244592,-0.23130853,0.18118109,2.4149897,9,4.8395061,4.5,8.0597343,4.2673211,3.9089532,3.821497,4,5,1,0,-3.4307301,0.62735999,3.3801064,0,1,0,1,0,4,0,3.2,-3.2,1.3157775,-1.3157775,0.21017192,0.25087619,25.592316,7.4113464,34.476051,0,10.324173,14.708499,0,30.594952,0,0,0,0,13.566921,21.069778,0.62173295,0.41352847,0.21957533,0.37826705,0.5864715,0.15869172,98.074669,65.231651,34.6367,59.669373,92.51239,25.032671,0.5,1,3.2,-3.2,0.2059375,0.30937499,0.29960138,0.21957533,0.21957533,0.70039862,0.78042465,0.48082331,47.26033,34.6367,34.6367,110.48371,123.10734,75.847008,3,0,0,0.2059375,0.30937499,1,-0.8628,65.794373,7.7454643,27.844185,43.824806,0,0,0,0,37.736813,0,3.3899601,23.862217,0,25.385227,3.9819686,65.794373,37.736813,26.185041,0,89.339996,0.71696228,4,2.4438426,5.9714723,157.74403,175.08569,0,0,0,0,58.616047,14.708499,62.61882,132.16299,102,8,34,0.094693951,0.002576049,0.0,0,0,1 1019,OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,Gluconate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,24.175516,0,0,2,4,7,0,0,0,25,7,14,13,5,37.915596,1.5166239,0,0,6,0,0,12,0,0,7,0,0,4.16189,-2.6106436,-0.68085051,0.75730717,2.6985612,-2.8302693,-0.83763701,0.55190408,2.4650054,-2.4154623,-0.56050265,0.83881319,2.8758297,14.076484,5,0.41666666,0,24,1,12,8,5,0.41666666,23,0,10.593858,6.6080379,3.5165079,3.5938582,5.9127898,3.4736776,1.6969234,1.7415817,4,0,0.92185354,7,0,-0.79247433,-0.47088331,0.21840759,2.3620827,-0.9635219,-0.59997064,-0.0050583733,2.1736445,-0.52591461,-0.28042459,0.25679594,2.5377085,13,5.671875,3.7037036,12.072938,5.2325506,3.3976943,4.8594046,7,6,1,1,-3.191,1.42632,3.8858161,0,1,0,1,0,5,1,4.6199999,-4.6199999,2.5223997,-2.5223997,0.11540017,0.15555668,0,40.54361,14.714787,4.9049287,61.945034,14.708499,0,0,0,0,0,0,13.566921,46.60524,0.30541462,0.30545947,0.30545947,0.69458538,0.6945405,0.38912591,60.163322,60.172161,60.172161,136.8257,136.81686,76.653534,0.42857143,0.75,4.6199999,-4.6199999,0.14264069,0.14718615,0.12991747,0.30545947,0.30545947,0.8700825,0.6945405,0.56462306,25.592316,60.172161,60.172161,171.39671,136.81686,111.22454,4,0,0,0.14264069,0.14718615,1,-3.4930999,126.92613,7.7454643,49.736813,46.311485,0,0,0,0,0,0,3.8748801,23.862217,126.92613,25.385227,25.874598,0,0,28.671722,0,138.45,0.5894835,4.5849624,2.6173224,7.1066136,196.98903,212.78325,0,0,0,0,55.892551,14.708499,94.968445,196.155,254,18,56,0.28047112,0.0071253884,0.0,0,0,0 1020,OC(=O)\C=C(/C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)\C,Isotretinoin,,,1,Fourches,-1,0,LiuR_2015,,,,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,5/6,Fourches LiuR LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,55.474205,0,0,2,3,2,0,0,0,50,2,4,22,19,59.148312,1.1829662,0,0,20,0,0,28,0,0,2,0,0,2.2387111,-2.7535243,-0.32758361,0.29301319,2.6964064,-2.6118655,-0.21760756,0.29425076,2.8409042,-2.4876893,-0.15278652,0.44117078,2.9671443,31.567797,5,0.22727273,0,50,6,22,4,5,0.22727273,44,0,16.750711,14.440884,13.585422,14.750712,10.220051,7.8668885,7.4391575,9.0653505,0,0,0.64090729,13,0,-0.79075187,-0.33819714,-0.037348751,2.7184365,-0.87133306,-0.22017395,0.0075264606,2.8658462,-0.5274483,-0.14690515,0.11056604,2.9791648,20.045454,9.333333,7.421875,15.863108,7.2978487,5.7528749,5.2621164,2,1,1,1,4.6290002,-7.5974302,9.2418985,0,1,10,1,1,6,1,2.796,-2.796,1.4575478,-1.4575478,0.19502613,0.22498256,101.82801,25.592316,0,0,10.324173,14.708499,0,86.764053,103.18695,0,0,0,13.566921,7.7675405,0.87252617,0.58087194,0.058653299,0.12747383,0.41912806,0.068820521,317.37134,211.28546,21.334461,46.367134,152.453,25.032671,0.46153846,0.85714287,2.796,-2.796,0.25250357,0.23247497,0.86645442,0.28508958,0.064725079,0.13354561,0.71491045,0.068820521,315.16278,103.69804,23.543001,48.575672,260.04044,25.032671,7,0,1,0.25250357,0.23247497,0,5.6026001,0,7.7454643,23.862217,25.385227,0,12.7423,0,105.85911,56.605217,166.63008,9.3761797,23.862217,0,25.385227,12.7423,0,162.46432,7.7454643,166.63008,37.299999,0.43949699,5.4594316,3.5459259,8.5815639,363.73846,468.77606,0,0,0,0,298.15286,14.708499,27.133842,300.44199,1278,29,104,0.17301978,0.045917965,0.9,4,0,1 1021,OC(=O)\C=C/C(O)=O,Maleic acid,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,12.915172,0,0,2,2,4,0,0,0,12,4,8,8,2,19.01955,1.5849625,0,0,4,0,0,4,0,0,4,0,0,3.01139,-2.0091348,-0.60566598,0.57764304,2.1177361,-2.1234715,-0.56604773,0.561396,2.0407834,-1.7405318,-0.40947881,0.71113151,2.382458,6.2888279,2,0.2857143,0,11,3,7,1,2,0.2857143,8,0,6.5689139,3.8656244,2.1547005,2.5689142,3.6258976,1.7661455,0.91068363,1.3164966,0,0,0.9277361,5,0,-0.69823492,-0.49323711,0.14313577,1.6859769,-0.87643945,-0.45795456,0.10976067,1.6225802,-0.40565348,-0.25004312,0.24794392,1.9330758,8,3.9375,7.1999998,5.4933701,2.5346303,4.3750858,1.7404579,4,2,1,0,-0.056000002,-0.088040002,2.4818311,0,1,1,1,0,2,0,2.7119999,-2.7119999,1.1760144,-1.1760144,0.24165575,0.27884647,24.509808,8.5307722,0,0,20.648346,29.416998,0,0,0,0,0,0,27.133842,15.535081,0.26269624,0.33924845,0.33924845,0.73730373,0.66075152,0.39805529,33.040581,42.668922,42.668922,92.734268,83.105927,50.065342,0.40000001,0.66666669,2.7119999,-2.7119999,0.26032448,0.23967552,0.26269624,0.53411895,0.33924845,0.73730373,0.46588105,0.39805529,33.040581,67.178734,42.668922,92.734268,58.596115,50.065342,3,0,0,0.26032448,0.23967552,1,-0.28819999,0,15.490929,47.724434,50.770454,0,0,0,35.286369,0,0,2.44116,47.724434,0,50.770454,0,0,35.286369,15.490929,0,74.599998,0.75787848,3.8073549,2.2623148,5.6119804,125.77485,125.11316,0,0,0,0,31.616989,29.416998,54.267685,116.072,74,5,30,0.37267506,0.00048679393,0.0,0,0,1 1022,OC(=O)\C=C\c1nc(ccc1)/C(=C/CN1CCCC1)/c1ccc(cc1)C,Acrivastine,0,Zhu LD,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,58.527031,0,0,3,4,4,0,12,0,50,2,6,26,21,70.046211,1.4009243,0,0,22,0,0,24,0,2,2,0,0,1.5741299,-2.544245,-0.60898268,0.6637066,2.6781523,-2.6182063,-0.50545824,0.76567888,2.6982961,-2.247201,-0.4644933,0.81614059,2.9482996,30.494968,6,0.21428572,12,52,3,28,3,6,0.21428572,37,0,18.35516,15.058926,13.309036,15.070704,12.614194,8.9966192,7.1729913,9.418252,0,0,0.68945462,12,0,-0.86020213,-0.3901414,0.071924277,2.6478052,-0.95879918,-0.27945462,0.14828236,2.7290695,-0.52623183,-0.20982587,0.18414354,2.9280233,20.727041,10.518627,6.542222,15.334712,7.6810989,4.7328553,4.5302863,4,1,1,0,4.1459999,-4.08886,10.466592,0,1,19,1,3,7,0,4.5019999,-4.5029998,1.76434,-1.76434,0.16100787,0.18586473,83.105789,56.052963,0,0,10.324173,14.708499,0,101.5082,75.737961,0,0,5.6825762,13.566921,7.7675405,0.85873508,0.55437815,0.073325276,0.14126492,0.44562182,0.067939632,316.40491,204.2632,27.017036,52.049709,164.19142,25.032671,0.5,1,4.5019999,-4.5029998,0.15681919,0.17988008,0.6816957,0.41791621,0.10658555,0.3183043,0.58208382,0.21171874,251.17393,153.98315,39.271942,117.28069,214.47147,78.008751,6,0,3,0.15681919,0.17988008,1,3.8326099,0,27.655308,23.862217,83.889534,11.884645,0,0,158.78867,55.379993,33.326015,10.37768,23.862217,19.909843,28.570801,11.884645,0,196.52547,80.707382,33.326015,53.43,0.41210872,5.8073549,3.4373553,9.1273832,368.45462,505.39365,5.6825762,0,0,0,300.03363,14.708499,32.816418,348.44598,1755,34,130,0.27910471,0.1248947,0.4,0,0,0 1023,OC(=O)c1cc(nc2c1cccc2)-c1ccccc1,Cinchophen,,,1,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,4/4,Fourches LiuZ_Pfizer Ekins Chen,Positive,1,38.198723,0,0,1,1,3,0,16,0,30,2,5,19,15,43.152969,1.4384323,0,0,16,0,0,11,0,1,2,0,0,1.7050419,-2.2302809,-0.64890009,0.69025594,2.2333214,-2.1176665,-0.54986024,0.78087533,2.3891377,-1.8916781,-0.47530821,0.85383618,2.5692017,14.303277,2,0.095238097,17,32,1,21,1,2,0.095238097,14,0,13.242276,10.076179,8.7735023,10.53517,9.2540197,5.9403286,5.0653839,7.2828231,0,0,0.73117489,9,0,-0.75068432,-0.42422304,0.083387055,2.3853161,-0.85429966,-0.30491123,0.16826478,2.5337224,-0.40392998,-0.22214001,0.21372958,2.7078276,13.959184,6.1854935,3.0295858,9.126008,3.938098,1.8890253,1.8915322,3,1,1,0,3.7409999,-4.3379998,7.4124088,0,1,17,1,3,2,0,3.3399999,-3.3399999,1.3531578,-1.3531578,0.21574748,0.24200739,4.4170794,58.261501,0,0,10.324173,14.708499,0,24.509808,98.03923,0,0,5.6825762,13.566921,7.7675405,0.78063768,0.6303429,0.1138627,0.21936233,0.36965713,0.10549963,185.22762,149.56607,27.017036,52.049709,87.71125,25.032671,0.44444445,0.80000001,3.3399999,-3.3399999,0.18982036,0.19461077,0.72416747,0.6303429,0.1138627,0.27583256,0.36965713,0.16196986,171.82852,149.56607,27.017036,65.448814,87.71125,38.431774,5,0,3,0.18982036,0.19461077,1,3.5999999,0,24.530994,0,25.385227,27.047791,0,0,187.09126,0,0,7.4138298,23.862217,16.78553,25.385227,3.185575,10.659424,176.43184,7.7454643,0,50.189999,0.51875818,5.3923173,2.9200087,8.2220697,237.27733,340.91568,5.6825762,0,0,0,178.10966,14.708499,32.816418,249.269,664,30,100,0.39703813,0.14460935,0.0,0,0,1 1024,OC(=O)c1ccc(N)cc1,Aminobenzoate,1,Zhu LD,0,Fourches,,,,,,,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,1/5,Zhu Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,19.691551,1,1,0,0,2,0,6,0,17,3,5,10,6,28.183899,1.6578765,0,0,7,0,0,7,0,1,2,0,0,2.3101141,-2.223964,-0.62573951,0.67825997,2.1908302,-2.3297117,-0.52494848,0.75860375,2.308213,-1.8840221,-0.46451047,0.82201415,2.5166364,7.950449,1,0.1,6,17,1,10,2,1,0.1,10,0,7.5604777,5.2422132,3.809401,4.5604777,4.6983771,2.7877734,2.0713673,2.9663265,0,0,0.77186263,6,0,-0.81289911,-0.45636684,0.13205342,2.0114808,-1.3342681,-0.32696947,0.19589595,2.1242905,-0.40779942,-0.23028746,0.2393512,2.3133037,8.1000004,3.4082839,2.2857144,5.2554688,2.0894046,1.336655,1.09808,3,3,1,0,0.91100001,-1.07516,3.7422845,1,1,6,1,1,1,0,2.72,-2.72,1.0707543,-1.0707543,0.27199236,0.30584934,8.9080906,17.061544,17.238026,0,10.324173,14.708499,0,49.019615,0,0,0,0,13.566921,14.418659,0.63497496,0.53017259,0.19267774,0.36502501,0.46982741,0.17234728,92.22728,77.005196,27.98558,53.018253,68.240334,25.032671,0.5,1,2.72,-2.72,0.23308824,0.33088234,0.51629299,0.53017259,0.19267774,0.48370698,0.46982741,0.29102924,74.98925,77.005196,27.98558,70.256279,68.240334,42.270699,3,0,1,0.23308824,0.33088234,1,0.96700001,32.897186,7.7454643,0,25.385227,27.047791,0,0,70.572739,0,2.7567475,3.7813699,23.862217,0,25.385227,3.185575,2.7567475,103.46992,7.7454643,0,63.32,0.72192812,4.321928,2.3442218,6.3056221,145.24553,177.67151,0,0,0,17.742489,72.142067,14.708499,44.876331,137.138,120,11,46,0.065066926,0.0017331805,0.0,0,0,0 1025,OC(=O)c1ccc(cc1)C(=C)c1cc2c(cc1C)C(CCC2(C)C)(C)C,Bexarotene,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,62.514202,0,0,2,3,2,0,12,0,54,2,4,26,23,64.118889,1.1873868,0,0,24,0,0,28,0,0,2,0,0,1.6975112,-2.7935092,-0.40095782,0.42089137,2.7419636,-2.6969001,-0.32872105,0.47893092,2.8448265,-2.5257952,-0.21347104,0.5945878,3.0148172,31.567797,3,0.10714286,12,56,2,28,4,3,0.10714286,42,0,19.275656,16.440884,15.585422,17.275656,12.026511,9.2144585,8.7867279,10.871811,0,0,0.66139275,12,0,-0.7916609,-0.35812137,-0.06397517,2.9560356,-0.85412347,-0.26111808,0.019105842,3.0793869,-0.52568394,-0.16408844,0.10213527,3.2264738,20.727041,7.4380164,4.0775623,15.945212,5.6577702,3.0766311,3.4697826,2,1,1,1,6.9949999,-8.6394997,10.605356,0,1,18,1,3,4,1,2.908,-2.9089999,1.5197574,-1.5197574,0.19163333,0.21548802,83.250877,34.123089,0,0,10.324173,14.708499,0,86.166252,134.05669,0,0,0,13.566921,7.7675405,0.87924093,0.62911469,0.055563696,0.12075905,0.37088534,0.065195352,337.59689,241.5574,21.334461,46.367134,142.40663,25.032671,0.5,1,2.908,-2.9089999,0.21801926,0.22344448,0.8211593,0.32815394,0.11364535,0.17884071,0.67184603,0.065195352,315.29562,125.99931,43.635731,68.668404,257.96472,25.032671,6,0,3,0.21801926,0.22344448,0.30769232,5.92101,0,7.7454643,0,28.570801,42.975666,0,0,105.85911,37.736813,198.73087,10.69403,23.862217,0,28.570801,19.113449,0,143.59592,7.7454643,198.73087,37.299999,0.41210872,5.8073549,3.395272,9.1054325,383.96405,526.89722,0,0,0,0,318.37842,14.708499,27.133842,348.48599,1631,48,144,0.51511586,0.037950233,0.5,1,0,0 1026,OC(=O)c1ccccc1-c1ccc(cc1)Cn1c2c(nc1CCC)c(cc(c2)-c1nc2c(n1C)cccc2)C,Telmisartan,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,0,Ekins,,,,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Negative,0,84.087791,0,0,3,4,4,0,30,0,69,2,6,39,30,97.816467,1.41763,0,0,33,0,0,30,0,4,2,0,0,1.1022122,-2.5107801,-0.63071603,0.60854888,2.4899631,-2.418618,-0.54122639,0.71508205,2.5935302,-2.2690291,-0.43364879,0.7943303,2.7507029,40.35421,7,0.15909091,32,74,1,44,4,7,0.15909091,41,0,27.095284,22.348541,19.704224,22.526369,18.939892,13.275008,10.294982,13.833266,0,0,0.70470804,17,0,-0.84563214,-0.40668052,0.062136393,2.8504965,-0.85411787,-0.2861304,0.14284502,2.9848545,-0.52446198,-0.21054575,0.18893324,3.154408,29.088842,12.700684,5.9471078,20.24811,8.7497644,4.0667377,4.5427227,6,1,0,2,8.4860001,-9.73139,15.480343,0,1,32,0,6,7,3,5.0430002,-5.0419998,2.6246643,-2.6246643,0.11118596,0.12476845,102.79089,97.252922,22.381124,0,10.324173,14.708499,0,97.557671,129.04181,0,0,11.365152,13.566921,7.7675405,0.88607496,0.51168358,0.064527243,0.11392505,0.48831639,0.049397811,449.02441,259.2991,32.699612,57.732285,247.4576,25.032671,0.47058824,0.8888889,5.0430002,-5.0419998,0.12571882,0.1289171,0.78774351,0.4382467,0.064527243,0.21225649,0.56175327,0.14772925,399.19431,222.08446,32.699612,107.5624,284.67224,74.862785,9,0,6,0.12571882,0.1289171,1,7.8899899,0,45.114708,0,25.385227,35.746861,18.868406,0,267.46576,18.868406,117.98879,15.65983,23.862217,37.369244,25.385227,11.884645,20.461193,303.18097,7.7454643,99.549217,72.940002,0.31887728,6.4594316,3.9165215,10.280373,506.75668,730.27264,11.365152,0,0,0,406.00122,37.089626,38.498993,514.62897,5229,69,216,0.17871551,0.85745645,0.9,0,4,0 1027,OC(=O)c1ccccc1Nc1cccc(C)c1C,Mefenamic acid,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,39.105896,0,0,1,1,2,0,12,0,33,3,5,18,14,47.258289,1.4320693,0,0,15,0,0,15,0,1,2,0,0,1.9478087,-2.3897905,-0.5568766,0.61932272,2.3280451,-2.2605608,-0.46267086,0.70097727,2.4934855,-2.0740445,-0.40948328,0.75212729,2.6592526,18.016106,3,0.15789473,12,34,1,19,2,3,0.15789473,21,0,13.120955,10.396914,9.0414515,10.413849,8.5922241,5.7490983,4.8213673,6.621027,0,0,0.70322436,8,0,-0.80034816,-0.38892499,0.084589183,2.4159279,-0.89564574,-0.26499164,0.16421796,2.5714796,-0.47902337,-0.2015727,0.19237874,2.7252603,14.409972,6.43787,3.5261707,10.248212,4.4779372,2.4124944,2.5494914,3,2,1,0,3.5550001,-3.60899,7.1810098,0,1,12,1,2,3,0,3.158,-3.158,1.3705574,-1.3705574,0.21360832,0.23891826,38.991417,32.066242,8.6190128,0,10.324173,14.708499,0,78.677147,49.019615,0,0,0,13.703812,7.7675405,0.81682491,0.58755952,0.084573686,0.18317509,0.41244051,0.098601393,207.37343,149.16812,21.471352,46.504025,104.70934,25.032671,0.5,1,3.158,-3.158,0.20075998,0.20582648,0.78287542,0.43986875,0.084573686,0.21712458,0.56013125,0.1325509,198.75443,111.67276,21.471352,55.123035,142.2047,33.651684,4,0,2,0.20075998,0.20582648,1,3.74524,0,25.756214,0,25.385227,33.418941,0,0,123.50229,0,72.165527,7.2600002,23.862217,0,25.385227,9.5567245,23.524246,123.50229,7.7454643,66.652031,49.330002,0.52150291,5.2479277,2.9113362,8.0568371,253.87746,343.11951,0,0,0,5.6825762,189.50108,14.708499,32.816418,241.28999,602,27,90,0.41443363,0.057738863,0.0,0,0,1 1028,OC(=O)c1cccnc1,Niacin,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,16.597965,1,1,0,0,3,0,6,0,14,2,5,9,5,24.183554,1.7273967,0,0,6,0,0,5,0,1,2,0,0,2.2906082,-2.1082251,-0.602422,0.67330587,2.1486189,-2.1069605,-0.52581239,0.73113877,2.1927481,-1.8127911,-0.4437243,0.80172598,2.4353344,7.7440348,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,4.6120768,3.309401,3.9831276,4.3045306,2.4381456,1.4940169,2.1498299,0,0,0.79981369,5,0,-0.74393076,-0.4466292,0.14464548,1.8860688,-0.85420048,-0.35519421,0.19518203,1.9413732,-0.40433091,-0.22745392,0.23895784,2.1641028,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,3,1,1,0,0.34999999,-0.096139997,3.3054912,0,1,6,1,1,1,0,2.1400001,-2.1400001,0.93815309,-0.93815309,0.3120023,0.34904024,33.491833,19.270084,0,0,10.324173,14.708499,0,24.509808,0,0,0,0,19.249496,7.7675405,0.59751678,0.39844009,0.20891385,0.40248325,0.60155988,0.19356941,77.271721,51.526844,27.017036,52.049709,77.794586,25.032671,0.40000001,0.66666669,2.1400001,-2.1400001,0.29626167,0.30373833,0.59751678,0.39844009,0.20891385,0.40248325,0.60155988,0.19356941,77.271721,51.526844,27.017036,52.049709,77.794586,25.032671,3,0,1,0.29626167,0.30373833,1,0.7798,0,24.530994,0,25.385227,27.047791,0,0,69.71508,0,0,3.1196301,23.862217,16.78553,25.385227,3.185575,0,69.71508,7.7454643,0,50.189999,0.7642045,4.1699252,2.1498685,6.0047355,129.32143,153.92461,5.6825762,0,0,0,74.424538,14.708499,32.816418,123.111,88,9,40,0.096491501,0.0028255242,0.0,0,0,1 1029,OC(=O)c1ccncc1,Isonicotinic,,,,,,,,,,,0,LiuZ_Pfizer,,,,,,,,,,,,0/1,LiuZ_Pfizer,Negative,0,16.597965,1,1,0,0,3,0,6,0,14,2,5,9,5,24.183554,1.7273967,0,0,6,0,0,5,0,1,2,0,0,2.2906082,-2.1100764,-0.61284113,0.69247538,2.1505072,-2.1066239,-0.530339,0.75752091,2.1943703,-1.8147049,-0.46540567,0.82290882,2.4396706,7.7440348,1,0.11111111,6,14,1,9,1,1,0.11111111,7,0,6.6902347,4.6120768,3.309401,3.9831276,4.3045306,2.4381456,1.4940169,2.1498299,0,0,0.79981369,5,0,-0.74716377,-0.44947356,0.13926418,1.8901254,-0.85441077,-0.36304042,0.19345701,1.9453789,-0.40378866,-0.23122393,0.23952872,2.1684647,7.1111112,3.2396693,2,4.6048775,1.9658833,1.1377991,1.0058502,3,1,1,0,0.35100001,-0.096139997,3.3054912,0,1,6,1,1,1,0,2.1400001,-2.1400001,0.91158468,-0.91158468,0.31958607,0.35925201,35.700371,17.061544,0,0,10.324173,14.708499,0,24.509808,0,0,0,0,19.249496,7.7675405,0.59751678,0.39844009,0.20891385,0.40248325,0.60155988,0.19356941,77.271721,51.526844,27.017036,52.049709,77.794586,25.032671,0.40000001,0.66666669,2.1400001,-2.1400001,0.29626167,0.30373833,0.59751678,0.39844009,0.20891385,0.40248325,0.60155988,0.19356941,77.271721,51.526844,27.017036,52.049709,77.794586,25.032671,3,0,1,0.29626167,0.30373833,1,0.7798,0,24.530994,0,25.385227,27.047791,0,0,69.71508,0,0,3.1196301,23.862217,16.78553,25.385227,3.185575,0,69.71508,7.7454643,0,50.189999,0.7642045,4.1699252,2.1498685,6.0047355,129.32143,153.92461,5.6825762,0,0,0,74.424538,14.708499,32.816418,123.111,88,9,40,0.13653278,0.0013473653,0.0,0,0,0 1030,OC(=O)c1ncc([n+]([O-])c1)C,Acipimox,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,19.166758,0,0,1,1,4,0,6,0,17,2,6,11,5,31.712431,1.8654372,0,0,6,0,0,6,0,2,3,0,0,2.4406667,-2.2068825,-0.54546875,0.5082432,2.2971473,-2.4210782,-0.47474277,0.5223313,2.2647767,-2.0028589,-0.32984373,0.69262671,2.4871533,10.455242,1,0.090909094,6,17,1,11,2,1,0.090909094,10,0,8.4307213,5.8128381,3.6547005,4.1462646,5.1090608,2.9012668,1.3273503,1.7271802,0,0,0.86695242,6,0,-0.89750171,-0.45482558,0.040507648,2.0496078,-1.4394207,-0.36910525,0.076815911,1.976115,-0.52690816,-0.2081503,0.21951774,2.2531626,9.090909,3.5999999,2.2145329,6.3549809,2.4149151,1.4310889,1.3951582,5,1,1,0,-0.25047001,0.3624,3.7024581,0,1,6,1,1,1,0,2.7049999,-2.704,1.5919231,-1.5919231,0.19825144,0.34545153,31.543835,21.011301,4.2653861,6.6995511,33.769638,0,14.708499,0,0,0,0,5.6825762,13.566921,24.733065,0.40723014,0.28197426,0.28197426,0.59276986,0.71802574,0.31079561,63.520073,43.982563,43.982563,92.460701,111.99821,48.478138,0.5,1,2.7049999,-2.704,0.23438078,0.27736688,0.51458901,0.43228424,0.28197426,0.48541102,0.56771576,0.20343676,80.265991,67.428024,43.982563,75.714783,88.55275,31.732224,3,0,1,0.23438078,0.27736688,1,-0.27838001,4.0465865,24.530994,0,52.221367,29.375711,0,0,34.428715,0,33.326015,3.4893301,27.908802,16.78553,52.221367,5.513495,0,34.428715,7.7454643,33.326015,75.650002,0.68403846,4.4594316,2.3710012,6.6055841,155.98077,177.77791,22.6481,0,0,0,83.406563,14.708499,49.78194,154.125,152,14,52,0.27010927,0.007828488,0.0,0,0,0 1031,OC(C(CO)(C)C)C(=O)NCCC(O)=O,Calcium Pentothenate,,,,,,,,,,,,,,,,0,Ekins,,,,,,,0/1,Ekins,Negative,0,32.28548,0,0,2,4,5,0,0,0,32,5,10,15,7,50.374165,1.5741926,0,0,9,0,0,17,0,1,5,0,0,3.9464648,-2.6786485,-0.50271314,0.43403307,2.7046933,-2.7831633,-0.48555243,0.37751201,2.6696036,-2.4542694,-0.29868296,0.56428611,2.9241045,21.160519,6,0.42857143,0,31,2,14,6,7,0.5,29,0,12.060478,8.8568077,6.1986704,6.3533711,6.8085661,4.5942922,2.784457,2.88381,1,1,0.78870714,9,0,-0.83592248,-0.41778705,0.078635983,2.4930079,-1.1627908,-0.46102685,-0.0026997544,2.4325714,-0.530388,-0.23462524,0.18149647,2.6997588,15,6.5540166,5.5844874,12.707746,5.4815774,4.6218109,4.6438994,6,4,1,0,-1.058,0.15889999,5.3164687,0,1,0,1,0,6,0,3.8800001,-3.8800001,2.1059206,-2.1059206,0.12406787,0.18727189,55.846184,36.448765,4.9049287,8.6190128,30.972517,27.65803,0,0,37.495354,0,0,0,27.133842,23.439512,0.56754041,0.34876189,0.20027612,0.43245962,0.65123808,0.2321835,143.31424,88.06871,50.573353,109.2039,164.44943,58.630547,0.44444445,0.80000001,3.8800001,-3.8800001,0.16984536,0.18814433,0.40253219,0.20027612,0.20027612,0.59746778,0.79972386,0.39719167,101.64668,50.573353,50.573353,150.87146,201.94479,100.29811,5,0,0,0.16984536,0.18814433,1,-1.0433,68.781204,13.004248,54.193081,64.75106,0,0,0,0,18.868406,66.652031,5.2136102,47.724434,50.770454,43.395977,6.4686494,0,18.868406,52.370083,66.652031,106.86,0.54200274,4.8073549,2.9975591,7.4871655,252.51814,277.97009,13.566921,0,0,5.6825762,125.44189,27.65803,73.517181,219.237,414,19,66,0.20773375,0.01093546,0.0,0,0,0 1032,OC(C(NC(=O)C(NC(=O)c1nc2c(cc1)cccc2)CC(=O)N)Cc1ccccc1)CN1CC2C(CC1C(=O)NC(C)(C)C)CCCC2,Saquinavir,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,0,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,110.82965,0,0,4,6,7,0,16,0,99,5,12,49,34,147.57283,1.4906347,0,0,38,0,0,50,0,6,5,0,0,1.2777454,-2.902535,-0.54855043,0.56111223,2.8517125,-2.9443665,-0.53351599,0.61530745,2.9129362,-2.6450782,-0.3748619,0.69440514,3.1071103,63.11235,12,0.2264151,17,103,4,53,5,16,0.3018868,82,0,35.130817,28.7309,23.678915,25.725039,23.357195,17.394417,13.115828,15.531973,6,6,0.71707976,19,0,-0.84349316,-0.39911753,0.063834496,3.2362459,-1.3705666,-0.34899345,0.12826544,3.2201207,-0.53235161,-0.21539177,0.1709206,3.4677958,40.190815,18.850134,12,31.014595,14.463289,9.1701326,9.1545525,11,6,0,3,3.3139999,-7.68398,18.963694,0,1,28,0,5,15,5,9.1739998,-9.1739998,4.466989,-4.466989,0.060662445,0.086967021,152.28938,90.578506,9.8455114,43.095066,49.172764,12.949531,0,117.76663,127.69676,0,0,5.6825762,54.267685,14.829332,0.79813153,0.47221377,0.11026613,0.20186846,0.5277862,0.091602333,541.27185,320.24298,74.779594,136.90189,357.93076,62.122295,0.47368422,0.89999998,9.1739998,-9.1739998,0.062023107,0.088293001,0.65477353,0.31229767,0.11026613,0.34522644,0.68770236,0.23496032,444.05023,211.79207,74.779594,234.12352,466.38168,159.34392,10,0,5,0.062023107,0.088293001,0.51020408,3.09237,112.31467,40.944977,90.001205,36.879158,38.626129,18.868406,0,198.79213,113.21043,99.978043,18.821381,95.448868,45.295071,62.853844,24.356878,37.614288,326.15387,57.914291,99.978043,166.75,0.26099879,6.7279205,4.0437107,10.981407,678.17377,935.53748,59.95026,0,0,34.790218,464.16769,51.798122,108.3074,670.85498,9512,77,256,0.82496953,0.94284773,0.5,4,4,1 1033,OC(C(O)=O)C,Lactic acid,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,11.686758,1,1,0,0,3,0,0,0,12,3,6,6,2,18,1.5,0,0,3,0,0,6,0,0,3,0,0,3.077395,-2.3691354,-0.51089191,0.519238,2.4422112,-2.5002918,-0.54469264,0.42073262,2.3526855,-2.164403,-0.35444376,0.61776918,2.6379344,7.517242,1,0.2,0,11,1,5,4,1,0.2,10,0,5.1547008,3.3800259,2.0773504,2.1547005,2.6427345,1.5519552,0.86602539,0.91068363,1,1,0.85457432,3,0,-0.76676172,-0.39684239,0.11865595,1.8119678,-0.93445462,-0.44477424,0.0066640084,1.7237595,-0.51110107,-0.23311201,0.1839066,1.9994792,6,2.2222223,3,5.03652,1.7873056,2.3101876,1.5003,3,2,1,0,-0.43700001,0.28895,1.9778961,0,1,0,1,0,1,0,1.9,-1.9,1.0032674,-1.0032674,0.28720057,0.38080823,12.796158,4.2653861,4.9049287,0,20.648346,14.708499,0,18.747677,0,0,0,0,13.566921,15.535081,0.38711601,0.45496163,0.27670601,0.61288399,0.54503834,0.33617797,40.714149,47.849678,29.102001,64.458847,57.323318,35.356846,0.33333334,0.5,1.9,-1.9,0.34684211,0.35789475,0.34047922,0.27670601,0.27670601,0.65952075,0.72329396,0.38281474,35.809223,29.102001,29.102001,69.363777,76.070992,40.261772,2,0,0,0.34684211,0.35789475,1,-0.54820001,25.385227,7.7454643,30.330866,25.385227,0,0,0,0,0,33.326015,1.9316601,23.862217,25.385227,25.385227,6.4686494,0,0,7.7454643,33.326015,57.529999,0.85240519,3.321928,1.5655962,4.7883415,105.173,105.40686,0,0,0,0,37.86697,14.708499,40.700764,90.077995,29,4,22,0.22089835,0.0011043835,0.0,0,0,0 1034,OC(C(O)C(O)CO)C(O)CO,Sorbitol,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,1/5,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,24.707102,0,0,2,4,6,0,0,0,26,6,12,12,6,37.888912,1.457266,0,0,6,0,0,14,0,0,6,0,0,3.9851644,-2.6422708,-0.70114243,0.76282245,2.7054894,-2.8476448,-0.8765524,0.54888862,2.4906323,-2.4415898,-0.58287549,0.84542644,2.890588,15.304898,5,0.45454547,0,25,0,11,9,5,0.45454547,25,0,9.7236147,6.4068961,3.7236147,3.7236147,5.5401111,3.4817476,1.8164966,1.8164966,4,4,0.86090821,7,0,-0.79548436,-0.43090469,0.21410722,2.3911719,-0.96059406,-0.61478311,-0.0068806033,2.2249088,-0.52603096,-0.2848441,0.24408653,2.5690489,12,5.6122451,3.515625,12,5.6122451,3.515625,5.6122451,6,6,1,1,-3.3900001,1.6247,3.8320489,0,1,0,0,0,5,2,4.0799999,-4.0799999,2.3314912,-2.3314912,0.090072565,0.16829406,0,64.025673,19.619715,0,61.945034,0,0,0,0,0,0,0,0,46.60524,0.43520954,0.24248852,0.24248852,0.56479043,0.7575115,0.32230192,83.645386,46.60524,46.60524,108.55028,145.59042,61.945034,0.42857143,0.75,4.0799999,-4.0799999,0.098039217,0.16666667,0.17754348,0.24248852,0.24248852,0.82245654,0.7575115,0.57996798,34.123089,46.60524,46.60524,158.07259,145.59042,111.46734,4,0,0,0.098039217,0.16666667,1,-3.5854001,152.31136,0,25.874598,41.852516,0,0,0,0,0,0,3.81988,0,152.31136,0,25.874598,0,0,41.852516,0,121.38,0.61674827,4.4594316,2.5538447,6.8678312,192.19566,211.60443,0,0,0,0,77.951027,0,81.401527,182.172,206,16,50,0.2724179,0.0024209118,0.0,0,0,0 1035,OC(C)(C)c1nc(n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c1C(O)=O)CCC,Olmesartan,1,Zhu LD,,,-1,0,LiuR_2015,,,,,,,,,0,Ekins,,,,,,,1/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Negative,0,68.582619,0,0,4,6,8,0,22,0,59,6,14,33,21,94.560745,1.6027244,0,0,24,0,0,26,0,6,3,0,0,1.3751274,-2.5172751,-0.54680723,0.66755581,2.5660286,-2.4233937,-0.45580044,0.70830083,2.6624489,-2.2927153,-0.39721471,0.82636207,2.8036532,33.341381,8,0.22222222,22,62,1,36,4,8,0.22222222,39,0,23.587212,18.778866,14.740123,16.474327,15.791043,10.772138,7.8129311,9.9284353,0,0,0.74794149,14,0,-0.83129394,-0.37985456,0.073733911,2.7729309,-0.95274985,-0.33631128,0.13528387,2.8672955,-0.52673334,-0.20523015,0.18993273,3.0431361,26.074074,11.372781,6.0491495,18.681803,8.0570765,4.2504129,4.561234,9,3,1,0,4.3369999,-6.12359,12.49968,0,1,22,1,4,8,1,4.803,-4.802,2.6087527,-2.6087527,0.11873769,0.14678256,66.359871,55.846184,24.589664,19.809576,20.648346,0,14.708499,79.141296,116.78691,9.4210396,0,9.5579309,13.566921,15.535081,0.83403242,0.54714096,0.086687036,0.16596757,0.45285904,0.079280533,371.95453,244.00917,38.659931,74.016777,201.96214,35.356846,0.5,1,4.803,-4.802,0.16760358,0.14160766,0.71947026,0.36843723,0.14365201,0.28052971,0.63156277,0.13687772,320.8631,164.31244,64.064674,125.10821,281.65887,61.043537,7,0,4,0.16760358,0.14160766,1,4.2344699,25.385227,76.174065,16.663008,25.385227,34.889206,18.868406,0,153.03012,18.868406,118.41763,12.28998,23.862217,93.813828,42.048233,11.02699,11.884645,197.32187,7.7454643,99.978043,129.81,0.3512581,6.1699252,3.6902049,9.7959509,445.97131,596.98651,18.842079,0,0,0,288.84305,37.089626,91.544426,446.51099,3324,53,176,0.20226142,0.83365422,1.0,3,3,0 1036,OC(C)C,Isopropyl Alcohol,0,Zhu LD,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,11.416344,1,1,0,0,1,0,0,0,12,1,2,4,3,14.264663,1.1887219,0,0,3,0,0,8,0,0,1,0,0,2.3237901,-2.4962974,-0.15415502,0.22570536,2.4599912,-2.4952579,-0.11985429,0.24396382,2.488915,-2.265475,-0.070924789,0.30224028,2.6853671,8.745656,0,0,0,11,0,3,4,0,0,11,0,3.5773504,3.0245638,2.5773504,2.5773504,1.7320508,1.4128994,1.1547005,1.1547005,0,0,0.62792414,2,0,-0.80525428,-0.20681129,-0.050055735,1.820971,-0.87444329,-0.15509033,-0.027411561,1.8611689,-0.52670074,-0.11120109,0.020484956,2.0173624,4,1.3333334,0,4,1.3333334,0,1.3333334,1,1,1,0,0.39899999,-0.04242,1.7529213,0,1,0,1,0,0,0,0.68000001,-0.68000001,0.47074446,-0.47074446,0.44557601,0.83342326,30.497244,4.2653861,0,0,10.324173,0,0,37.495354,0,0,0,0,0,7.7675405,0.79975903,0.50097448,0.085971951,0.20024098,0.49902549,0.11426903,72.257988,45.262894,7.7675405,18.091713,45.086803,10.324173,0.5,1,0.68000001,-0.68000001,0.58823532,1,0.74547076,0.085971951,0.085971951,0.25452927,0.91402805,0.1685573,67.353058,7.7675405,7.7675405,22.996641,82.582161,15.229101,1,0,0,0.58823532,1,1,0.38710001,25.385227,0,6.4686494,0,0,0,0,0,0,66.652031,1.73548,0,25.385227,0,6.4686494,0,0,0,66.652031,20.23,0.95443398,2.5849626,1,3.5032582,90.349701,95.705826,0,0,0,0,67.275421,0,13.566921,60.095997,9,0,12,0.3314271,0.00097086781,0.0,0,0,0 1037,OC(C1CCN(CC1)CCCC(O)c1ccc(cc1)C(C(O)=O)(C)C)(c1ccccc1)c1ccccc1,Fexofenadine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,,,,2/7,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers,Negative,0,86.632927,0,0,4,5,5,0,18,0,76,4,9,37,31,100.71181,1.3251554,0,0,32,0,0,39,0,1,4,0,0,1.2017764,-2.8204756,-0.64810228,0.69778067,2.7650676,-2.8225222,-0.53807992,0.73114407,2.8134899,-2.5578854,-0.49986199,0.85431087,3.0207241,45.573074,10,0.25,18,79,1,40,6,10,0.25,60,0,26.468044,21.884455,19.687351,21.890694,17.724236,13.303049,11.44483,14.26744,1,1,0.68573231,19,0,-0.85822523,-0.38927785,0.079518102,3.0216181,-0.95249087,-0.28666976,0.14417286,3.1035085,-0.5306235,-0.21605732,0.19305076,3.2696605,29.969999,13.573407,7.2049861,23.899303,10.752102,5.6800342,6.9450741,5,3,0,2,7.2950001,-5.8537102,14.822876,0,1,24,0,4,12,3,6.0640001,-6.066,2.7793884,-2.7793884,0.097014233,0.13930459,89.573105,68.885719,0,0,30.972517,14.708499,0,120.71174,171.56865,0,0,0,13.566921,23.30262,0.84520507,0.61720651,0.069136038,0.15479493,0.38279346,0.0856589,450.73923,329.14993,36.869541,82.55056,204.13985,45.681019,0.47368422,0.89999998,6.0640001,-6.066,0.10867414,0.13353115,0.76179469,0.40741894,0.069136038,0.23820531,0.59258103,0.16906928,406.25732,217.27235,36.869541,127.03246,316.01743,90.162918,10,0,4,0.10867414,0.13353115,1,5.9175,50.770454,10.869778,23.862217,80.703964,17.153095,0,0,247.00458,81.942268,66.652031,14.65724,23.862217,53.894768,29.796022,19.210949,0,322.47821,63.064198,66.652031,81,0.32120815,6.321928,4.0947576,10.08168,533.28979,731.57849,0,0,0,0,423.76953,14.708499,54.267685,501.66699,5214,64,194,0.17079714,0.63003194,0.4,4,4,0 1038,OC(C1CCN(CC1)CCCC(O)c1ccc(cc1)C(C)(C)C)(c1ccccc1)c1ccccc1,Terfenadine ,,,1,Fourches,,,,,,,0,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,,,,1/5,Fourches LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers,Negative,0,86.362511,0,0,2,3,3,0,18,0,76,2,5,35,32,93.182861,1.2260902,0,0,32,0,0,41,0,1,2,0,0,1.2119783,-2.820482,-0.59363723,0.67953497,2.7650664,-2.8225222,-0.53807992,0.68898416,2.8135087,-2.5578883,-0.47783536,0.77868146,3.0207274,46.801487,8,0.21052632,18,79,0,38,6,9,0.23684211,61,0,24.890694,21.528992,20.187351,22.313345,16.780861,13.125319,11.69483,14.478765,1,1,0.65341425,18,0,-0.858226,-0.38845897,0.079518102,3.0230205,-0.95248961,-0.26386139,0.13851997,3.10993,-0.53071481,-0.21605732,0.19305076,3.2715821,28.01939,12.697531,7.1053061,22.671007,10.206285,5.6840401,6.6110501,3,2,1,1,7.6529999,-7.43888,14.533075,0,1,24,0,4,11,3,4.8449998,-4.8460002,2.2827954,-2.2827954,0.09247008,0.16960853,102.36926,68.885719,0,0,20.648346,0,0,83.216385,227.81169,0,0,0,0,15.535081,0.93021065,0.62986356,0.029963519,0.069789328,0.37013641,0.039825805,482.28305,326.56314,15.535081,36.183426,191.90334,20.648346,0.5,1,4.8449998,-4.8460002,0.11702786,0.16714816,0.84441555,0.37791815,0.029963519,0.15558447,0.62208188,0.12562095,437.80115,195.9379,15.535081,80.665329,322.52859,65.130249,9,0,4,0.11702786,0.16714816,1,6.8527999,50.770454,3.1243138,0,55.318733,17.153095,0,0,247.00458,81.942268,99.978043,14.46106,0,53.894768,4.4107962,19.210949,0,322.47821,55.318733,99.978043,43.700001,0.33549348,6.2479277,4.0224085,9.9237289,518.46649,721.87744,0,0,0,0,453.17798,0,27.133842,471.685,4424,58,184,0.14900289,0.57382232,0.9,2,0,0 1039,OC(CC#N)C=C,1-cyano-2-hydroxy-3-butene,,,,,,,,,,,0,LiuZ_Pfizer,,,,,,,,,,,,0/1,LiuZ_Pfizer,Negative,0,15.369551,1,1,0,0,2,0,0,0,14,1,3,7,4,22.041843,1.5744175,0,0,5,0,0,7,0,1,1,0,0,2.8835008,-2.3951018,-0.5142169,0.51706421,2.4270115,-2.4381857,-0.4610509,0.49282691,2.4077077,-2.1685779,-0.31789297,0.6874404,2.6457658,8.3124495,2,0.33333334,0,13,1,6,4,3,0.5,11,1,5.6986704,3.9633412,3.0689142,3.6986706,3.3080604,1.985189,1.5033833,2.0236034,1,1,0.69536471,5,0,-0.78588641,-0.41215536,0.10025649,1.8810176,-0.87395614,-0.32739279,0.11680021,1.9052135,-0.50747335,-0.18832147,0.2573016,2.1067221,7,4.1666665,3.8399999,4.8110881,2.651566,2.236047,1.8224169,2,1,1,0,-0.045000002,-0.14352,2.8351529,0,1,1,1,0,3,0,1.825,-1.825,0.74548835,-0.74548835,0.28202495,0.51882267,8.5307722,50.967293,0,0,10.324173,0,0,0,12.254904,22.301268,17.742489,0,0,7.7675405,0.86071342,0.46244457,0.059801631,0.13928655,0.53755546,0.079484925,111.79672,60.0662,7.7675405,18.091713,69.822235,10.324173,0.40000001,0.66666669,1.825,-1.825,0.2290411,0.37260273,0.26402372,0.46244457,0.46244457,0.73597628,0.53755546,0.27353171,34.293629,60.0662,60.0662,95.59481,69.822235,35.528606,3,0,0,0.2290411,0.37260273,0,0.44698399,25.385227,0,6.4686494,47.661102,0,0,0,17.643185,18.868406,32.100792,2.6433799,0,56.444584,0,23.070396,0,36.511589,0,32.100792,44.02,0.80309099,3.5849626,2.1359327,5.2161746,129.88844,139.66339,17.742489,0,0,0,69.483955,20.299505,31.30941,97.116997,50,5,24,0.31996164,0.0098449718,0.0,0,0,0 1040,OC(CC(=O)[O-])C[N+](C)(C)C,Carnitine,0,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,-1,0,Chen,1/5,Zhu Fourches LiuZ_SIDER Rodgers Chen,Negative,0,25.827894,1,0,0,1,1,2,0,1,26,1,2,11,6,39.201702,1.5077578,0,0,7,0,0,15,0,1,3,0,0,3.617074,-2.7449362,-0.34325778,0.092175744,2.7055399,-2.8910143,-0.3125858,0.123,2.5635941,-2.5318885,0.024628986,0.1057,2.9043365,20.954105,4,0.40000001,0,25,1,10,6,4,0.40000001,24,0,9.0689144,7.2024875,5.4915638,5.5689139,4.810349,3.4943657,1.17005,1.2247449,1,1,0.72569239,6,0,-0.8942405,-0.3170734,-0.067824259,2.4633124,-1.4897941,-0.36338544,-0.037,2.3595326,-0.6103673,-0.15501693,-0.054299999,2.6355841,11,4.1326532,7.9012346,10.06763,3.7458827,7.1001606,3.4283783,4,1,1,0,-1.013,0.70627999,4.127882,0,1,0,1,0,4,0,3.598,-3.598,1.8155836,-1.8155836,0.11569185,0.30278507,31.940584,120.9007,18.097254,0,10.324173,0,0,0,0,0,0,0,0,34.901382,0.79078138,0.16145782,0.16145782,0.20921862,0.83854216,0.047760811,170.93854,34.901382,34.901382,45.225555,181.26271,10.324173,0.5,1,3.598,-3.598,0.25180656,0.28126737,0.31650361,0.20171109,0.16145782,0.68349636,0.79828888,0.52203858,68.416718,43.602695,34.901382,147.74738,172.5614,112.84599,3,0,0,0.25180656,0.28126737,1,-1.8065,68.068573,1.4640081,30.330866,18.439579,0,98.691559,0,0,18.868406,0,3.85302,66.545563,25.385227,0,6.4686494,0,18.868406,19.903585,98.691559,60.360001,0.64681429,4.321928,2.5045464,6.5864449,216.16409,222.13406,27.133842,27.133842,0,0,146.26491,14.708499,40.700764,161.201,170,9,48,0.15394787,0.0044958619,0.0,0,0,0 1041,OC(CC(O)=O)(CC(O)=O)C(O)=O,Citrate,0,Zhu LD,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,21.508345,0,0,2,4,7,0,0,0,21,7,14,13,3,33.077408,1.5751146,0,0,6,0,0,8,0,0,7,0,0,4.3661151,-2.4897442,-0.54747319,0.52248627,2.6606603,-2.6563029,-0.53947544,0.43599299,2.5163462,-2.3082192,-0.34254473,0.64423949,2.835217,11.619656,5,0.41666666,0,20,3,12,4,5,0.41666666,17,0,10.646264,6.4278131,3.4142137,3.6462643,5.7763801,3.1710131,1.6642135,1.8122785,0,0,0.96984565,6,0,-0.75486881,-0.49329126,0.13536495,2.2575231,-0.9347508,-0.48959371,0.037487574,2.1294873,-0.50746322,-0.24784119,0.23502363,2.4416623,13,5.0242214,4.6875,10.353063,3.9180312,3.5905898,3.1202786,7,4,1,0,-1.526,0.86063999,3.7493827,0,1,0,1,0,5,0,4.3400002,-4.3400002,2.161062,-2.161062,0.13537854,0.17470631,17.061544,17.402626,0,0,41.296692,44.125496,0,0,0,0,0,0,40.700764,31.070162,0.17982186,0.37447533,0.37447533,0.82017815,0.6255247,0.44570279,34.464172,71.77092,71.77092,157.19312,119.88636,85.422188,0.5,1,4.3400002,-4.3400002,0.15184332,0.15668203,0.17982186,0.37447533,0.37447533,0.82017815,0.6255247,0.44570279,34.464172,71.77092,71.77092,157.19312,119.88636,85.422188,3,0,0,0.15184332,0.15668203,1,-1.2485,25.385227,23.236393,71.586647,76.155678,0,0,0,0,37.736813,0,3.70912,71.586647,25.385227,76.155678,0,0,37.736813,23.236393,0,132.13,0.5894835,4.5849624,2.4775453,7.1236811,191.65729,198.09647,0,0,0,0,31.616989,44.125496,94.968445,192.123,246,16,58,0.14890762,0.001574573,0.0,0,0,0 1042,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,Diphenidol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,56.86541,0,0,2,3,2,0,12,0,50,1,3,23,21,61.572182,1.2314436,0,0,21,0,0,27,0,1,1,0,0,1.5689176,-2.7941062,-0.62722093,0.6812439,2.7059424,-2.7942309,-0.53132486,0.7670989,2.7653315,-2.5221,-0.47862649,0.83341736,2.9718053,31.49659,6,0.23999999,12,52,0,25,6,6,0.23999999,40,0,15.959973,13.824784,12.930357,14.382623,11.288642,8.8472109,7.6749206,9.5638971,0,0,0.64978993,11,0,-0.85793751,-0.38883996,0.074987337,2.8047359,-0.95219672,-0.26530948,0.15580922,2.9009976,-0.52848154,-0.21229479,0.18724367,3.0570045,17.811199,8.909091,4.7593293,14.331991,7.0932546,3.7589436,4.4200201,2,1,1,0,5.0939999,-3.9793799,9.6679649,0,1,18,1,3,8,1,3.277,-3.2780001,1.4819407,-1.4819407,0.14243352,0.25594071,68.246178,42.653858,0,0,10.324173,0,0,78.799309,131.25035,0,0,0,0,7.7675405,0.94663864,0.64245015,0.022910299,0.053361367,0.35754988,0.030451067,320.94971,217.8172,7.7675405,18.091713,121.22421,10.324173,0.45454547,0.83333331,3.277,-3.2780001,0.1730241,0.24710189,0.82990664,0.39739588,0.022910299,0.17009334,0.60260409,0.14718305,281.37271,134.73366,7.7675405,57.668686,204.30775,49.901146,6,0,3,0.1730241,0.24710189,0.043478262,4.5001001,25.385227,3.1243138,0,55.318733,6.37115,0,0,176.43184,94.342026,0,9.5524797,0,28.509541,0,6.37115,0,270.77386,55.318733,0,23.469999,0.45137304,5.643856,3.2837532,8.763546,339.04141,476.23544,0,0,0,0,302.44302,0,13.566921,309.453,1226,34,116,0.18435478,0.1536265,0.1,0,0,0 1043,OC(CCC[C@@H](N)C)(C)C,Heptaminol,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,28.651068,1,0,0,1,2,0,0,0,29,2,4,10,8,36.170826,1.2472699,0,0,8,0,0,19,0,1,1,0,0,3.2054553,-2.7201884,0.02445971,0.11012632,2.675853,-2.7446694,-0.027791185,0.1838,2.7435584,-2.4733419,0.099413335,0.14806741,2.9195518,20.110933,4,0.44444445,0,28,0,9,8,4,0.44444445,28,0,8.1986704,7.2232347,6.1986704,6.1986704,4.416502,3.8960922,3.3391519,3.3391519,1,0,0.62465203,6,0,-0.84133756,-0.15496442,-0.071270235,2.4541359,-1.3634071,-0.18925825,0.023800001,2.5143924,-0.53114271,-0.060586665,-0.049858559,2.6662557,10,4,9.1428576,10,4,9.1428576,4,2,3,1,0,1.337,-0.6663,4.307425,0,1,0,1,0,4,0,1.67,-1.67,0.9506765,-0.9506765,0.22103707,0.40930706,71.392136,0,17.238026,0,10.324173,0,0,82.34697,0,0,0,0,0,14.418659,0.87358046,0.49440858,0.073669843,0.12641956,0.50559139,0.052749716,170.97714,96.765633,14.418659,24.742832,98.954338,10.324173,0.5,1,1.67,-1.67,0.23952095,0.59281439,0.76943171,0.073669843,0.073669843,0.23056829,0.92633015,0.15689845,150.59315,14.418659,14.418659,45.12682,181.30132,30.708158,3,0,0,0.23952095,0.59281439,0,1.2747999,58.282413,0,3.9819686,0,0,0,0,0,56.605217,99.978043,4.3798199,0,25.385227,0,3.9819686,32.897186,56.605217,0,99.978043,46.25,0.68007702,4.1699252,2.517863,6.2744012,195.71997,232.52306,0,0,0,0,142.35039,0,31.30941,145.246,139,7,42,0.23799343,0.0053357892,0.0,0,0,1 1044,OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1,Procyclidine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,0/3,Zhu LiuZ_SIDER Chen,Negative,0,54.678997,0,0,1,2,2,0,6,0,50,1,3,21,19,60.600739,1.2120148,0,0,19,0,0,29,0,1,1,0,0,1.6524439,-2.8284221,-0.61040503,0.66293824,2.7961109,-2.7305708,-0.5034737,0.71521044,2.9193065,-2.5799708,-0.46698055,0.79520559,3.0459754,33.683002,5,0.2173913,6,52,0,23,5,5,0.2173913,46,0,14.545759,13.136703,12.242276,12.968409,10.288642,8.7916985,7.6194086,8.5638971,1,1,0.64582902,9,0,-0.86432606,-0.37648606,0.072861306,2.9521832,-0.95900351,-0.27028045,0.13737923,3.0490465,-0.53153175,-0.20477475,0.18207878,3.1860173,15.879017,7.5130072,3.8548484,14.119921,6.6393681,3.390408,4.4641595,2,1,1,0,4.5669999,-3.9823101,8.8069458,0,1,17,1,3,8,0,2.3840001,-2.3840001,1.3458389,-1.3458389,0.15650374,0.28505388,111.2962,21.326929,0,0,10.324173,0,0,72.099754,87.378456,0,0,0,0,7.7675405,0.94167596,0.53916663,0.025040986,0.058324043,0.46083334,0.033283055,292.10135,167.24576,7.7675405,18.091713,142.94731,10.324173,0.44444445,0.80000001,2.3840001,-2.3840001,0.17785235,0.3397651,0.81408775,0.2296976,0.025040986,0.18591224,0.77030241,0.16087125,252.52437,71.250603,7.7675405,57.668686,238.94246,49.901146,5,0,3,0.17785235,0.3397651,0.047619049,4.2519002,25.385227,3.1243138,0,55.318733,7.5963712,0,0,88.215919,150.94725,0,8.7321796,0,28.509541,4.4107962,3.185575,0,239.16316,55.318733,0,23.469999,0.48250595,5.523562,3.0393119,8.5177412,310.19305,445.08221,0,0,0,0,270.82602,0,13.566921,287.44699,903,30,108,0.14659823,0.13213129,0.3,0,0,0 1045,OC(CCN1CCCCC1)(C1C2CC(C1)C=C2)c1ccccc1,Biperiden,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,0/3,LiuR LiuZ_SIDER Chen,Negative,0,58.198997,0,0,2,3,2,0,6,0,52,1,3,23,21,63.30275,1.2173606,0,0,21,0,0,29,0,1,1,0,0,1.4574457,-2.8018785,-0.61594391,0.60437614,2.8525829,-2.8001504,-0.53807992,0.68764031,2.9449937,-2.5347242,-0.48272252,0.7467292,3.1063368,33.683002,5,0.1923077,6,55,1,26,5,5,0.1923077,48,0,15.700459,14.031891,13.137464,14.12311,11.254969,9.4415283,8.2692385,9.5302229,4,4,0.6569097,10,0,-0.85748678,-0.38935816,0.05996291,3.0071199,-0.9523403,-0.27524814,0.1375449,3.0922525,-0.53456247,-0.21605732,0.16189398,3.2470288,16.467455,7.0869246,3.3833141,14.271453,6.0997062,2.8968606,3.7848551,2,1,1,0,3.865,-3.43294,9.4637728,0,1,20,1,4,8,0,2.96,-2.96,1.4268888,-1.4268888,0.14761426,0.26884845,102.76543,29.857702,0,0,10.324173,0,0,72.099754,94.485641,0,0,0,0,7.7675405,0.94298238,0.54948884,0.024480095,0.057017647,0.45051119,0.03253755,299.20853,174.35294,7.7675405,18.091713,142.94731,10.324173,0.5,1,2.96,-2.96,0.14324324,0.27364865,0.74100715,0.30179745,0.10172494,0.25899285,0.69820255,0.15726791,235.12175,95.760406,32.277348,82.178497,221.53984,49.901146,5,0,4,0.14324324,0.27364865,0.043478262,4.2739,25.385227,3.1243138,0,55.318733,16.417963,0,0,123.50229,113.21043,0,9.4207802,0,28.509541,13.232388,3.185575,0,236.71272,55.318733,0,23.469999,0.46357921,5.7004399,3.1343341,8.7795925,317.30023,474.14279,0,0,0,0,275.2431,0,13.566921,311.46899,1142,33,126,0.096887238,0.1133434,0.0,0,0,0 1046,OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1,Trihexyphenidyl,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,57.772583,0,0,2,3,2,0,6,0,53,1,3,22,20,63.561138,1.1992667,0,0,20,0,0,31,0,1,1,0,0,1.635594,-2.8399611,-0.61040521,0.66293812,2.7950292,-2.8035951,-0.50347394,0.71521044,2.9192312,-2.5870993,-0.46698058,0.79514951,3.0445049,35.869415,5,0.20833333,6,55,0,24,5,5,0.20833333,49,0,15.252866,13.84381,12.949383,13.675516,10.788642,9.2916985,8.1194086,9.0638971,1,1,0.64210159,10,0,-0.85750455,-0.37650985,0.072861023,2.9819691,-0.95232952,-0.27056339,0.13737941,3.0778205,-0.53131914,-0.20477517,0.18207844,3.2150788,16.84375,8.203125,4.3083901,15.062089,7.294373,3.8155448,4.9940224,2,1,1,0,5.0089998,-4.1840801,9.2693615,0,1,18,1,3,9,1,2.3840001,-2.3840001,1.3988949,-1.3988949,0.15056799,0.27424261,119.82697,21.326929,0,0,10.324173,0,0,72.099754,96.079773,0,0,0,0,7.7675405,0.94474548,0.53736579,0.023723103,0.0552545,0.46263424,0.031531397,309.33344,175.94707,7.7675405,18.091713,151.47807,10.324173,0.5,1,2.3840001,-2.3840001,0.17785235,0.3397651,0.82387215,0.21760882,0.023723103,0.17612785,0.78239119,0.15240476,269.75647,71.250603,7.7675405,57.668686,256.17456,49.901146,5,0,3,0.17785235,0.3397651,1,4.6420002,25.385227,3.1243138,0,55.318733,7.5963712,0,0,88.215919,169.81564,0,9.1938801,0,28.509541,4.4107962,3.185575,0,258.03159,55.318733,0,23.469999,0.46637034,5.5849624,3.1341922,8.6489353,327.42514,469.51138,0,0,0,0,286.63452,0,13.566921,301.474,1039,33,112,0.11697638,0.17542954,0.2,0,0,0 1047,OC(CO)CO,Glycerol,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,13.020344,1,1,0,0,3,0,0,0,14,3,6,6,3,19.793194,1.4137995,0,0,3,0,0,8,0,0,3,0,0,2.7541847,-2.5021036,-0.66366398,0.73062813,2.5247395,-2.6738641,-0.80417728,0.54913127,2.3463166,-2.2908211,-0.55251282,0.81026459,2.7197444,8.745656,2,0.40000001,0,13,0,5,6,2,0.40000001,13,0,4.9915638,3.3332045,1.9915638,1.9915638,2.8080604,1.7071511,0.81649661,0.81649661,0,0,0.81679636,4,0,-0.79251689,-0.40452251,0.19630694,1.925034,-0.94401312,-0.55983686,-0.0045955922,1.7875863,-0.52463347,-0.26866773,0.23093501,2.1049376,6,3.2,3,6,3.2,3,3.2,3,3,1,0,-1.671,1.0170799,2.0658712,0,1,0,1,0,2,0,2.04,-2.04,1.1720265,-1.1720265,0.17915541,0.33479419,0,51.229515,4.9049287,0,30.972517,0,0,0,0,0,0,0,0,23.30262,0.50842005,0.21105614,0.21105614,0.49157995,0.78894389,0.28052381,56.134445,23.30262,23.30262,54.275139,87.106964,30.972517,0.5,1,2.04,-2.04,0.19607843,0.33333334,0.19316195,0.21105614,0.21105614,0.80683804,0.78894389,0.59578192,21.326929,23.30262,23.30262,89.082657,87.106964,65.780029,2,0,0,0.19607843,0.33333334,1,-1.6681,76.155678,0,6.4686494,41.852516,0,0,0,0,0,0,2.0178399,0,76.155678,0,6.4686494,0,0,41.852516,0,60.689999,0.85240519,3.321928,1.8256052,4.7600174,110.40958,112.75025,0,0,0,0,52.57547,0,40.700764,92.093994,31,4,20,0.23977821,0.0012263503,0.0,0,0,1 1048,OC(N)CCc1ccccc1,Phenylpropanolamine HCl,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,26.410309,1,1,0,0,2,0,6,0,24,2,4,11,8,33.40406,1.3918358,0,0,9,0,0,13,0,1,1,0,0,2.0687969,-2.5601196,-0.56100374,0.63978726,2.5267527,-2.7135282,-0.54209888,0.72031081,2.5376213,-2.3146317,-0.43112543,0.76043385,2.7686131,13.551691,3,0.27272728,6,24,0,11,5,3,0.27272728,18,0,8.1044483,6.4028792,5.378315,6.1044478,5.2876935,3.7640176,3.1724854,4.1329932,1,1,0.67099309,7,0,-0.81799257,-0.35545826,0.092172466,2.2544382,-1.3634659,-0.29589552,0.14700527,2.3333948,-0.52527362,-0.21585165,0.17006569,2.5137167,9.090909,4.7928996,3.7869823,7.1800485,3.686276,2.8439281,2.4061491,2,3,1,0,1.196,-0.99123001,4.5916295,0,1,6,1,1,3,0,2.5639999,-2.5639999,1.0663325,-1.0663325,0.19827317,0.35411748,17.061544,25.592316,26.633966,0,10.324173,0,0,19.611166,61.274521,0,0,0,0,14.418659,0.85854477,0.54485673,0.082431749,0.14145523,0.45514327,0.059023488,150.17351,95.304344,14.418659,24.742832,79.612,10.324173,0.42857143,0.75,2.5639999,-2.5639999,0.21450858,0.38611543,0.70627791,0.44536558,0.082431749,0.29372212,0.55463439,0.21129037,123.53954,77.901718,14.418659,51.376797,97.014626,36.958138,4,1,1,0.21450858,0.38611543,1,0.89626998,58.282413,0,6.0398216,0,3.185575,18.868406,0,88.215919,18.868406,0,4.4957199,0,25.385227,0,9.2253971,32.897186,125.95274,0,0,46.25,0.68403846,4.4594316,2.6487896,6.559793,174.91635,225.35104,0,0,0,0,112.868,12.949531,31.30941,151.209,174,10,48,0.12490401,0.071027942,0.0,0,0,0 1049,OC(O)=O,Sodium bicarbonate,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,5.4995861,1,1,0,0,3,0,0,0,6,3,6,4,0,8.7548876,1.4591479,0,0,1,0,0,2,0,0,3,0,0,2.5914834,-1.8341284,-0.65624022,0.6480695,1.8892128,-2.0189281,-0.45732468,0.81530893,1.7000016,-1.5966319,-0.45497808,0.74801981,2.0909894,3.1444139,0,0,0,5,1,3,1,0,0,4,0,3.5773504,1.8026755,0.5,0.57735026,1.7320508,0.65133774,0,0,0,0,1.0968282,2,0,-0.67841381,-0.50871289,0.22584923,1.2455376,-0.88822412,-0.37134233,0.39404616,1.1722184,-0.42084771,-0.25810477,0.27913654,1.42322,4,1.3333334,0,2.997,0.86699998,0,0.64959973,3,2,1,0,-0.057,0.74913001,1.02431,0,1,0,1,0,0,0,1.87,-1.87,0.84651864,-0.84651864,0.4740428,0.36416557,0,0,0,0,20.648346,0,20.958479,0,0,0,0,13.566921,0,15.535081,0,0.41157523,0.41157523,1,0.58842474,0.58842474,0,29.102001,29.102001,70.708824,41.606823,41.606823,0.5,1,1.87,-1.87,0.46524063,0.34759358,0,0.41157523,0.41157523,1,0.58842474,0.58842474,0,29.102001,29.102001,70.708824,41.606823,41.606823,1,0,0,0.46524063,0.34759358,1,0.22239999,0,9.8033171,0,50.770454,0,0,0,0,0,23.862217,1.06536,23.862217,0,50.770454,0,0,0,9.8033171,0,57.529999,0.95443398,2.5849626,1,3.5032582,70.708824,56.548508,0,0,0,0,0,20.958479,40.700764,62.023998,9,0,12,0.22716105,0.00036485135,0.0,0,0,0 1050,OC1(CCCC1)C(C(OCCN(C)C)=O)c1ccccc1,Cyclopentolate,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,50.095825,1,0,0,1,3,0,6,0,46,1,4,21,16,63.745689,1.3857758,0,0,17,0,0,25,0,1,3,0,0,2.0004418,-2.6207922,-0.50942457,0.57413626,2.802599,-2.709275,-0.41335732,0.64464438,2.8626373,-2.3816714,-0.38529283,0.70307326,3.0353084,32.184174,6,0.27272728,6,47,1,22,5,7,0.31818181,40,0,15.294683,12.917666,11.206742,12.010225,10.027493,7.6150012,5.4838157,6.4789453,1,1,0.69056523,10,0,-0.85872322,-0.389824,0.058274847,2.770788,-0.9589262,-0.26582187,0.095199399,2.8129318,-0.53139472,-0.17943087,0.15576759,3.0024006,17.355371,8.0222225,4.7333822,14.732832,6.7507906,3.9565659,4.7361078,4,1,1,0,2.5780001,-2.35391,8.369545,0,1,11,1,2,7,0,3.3829999,-3.3840001,1.7759256,-1.7759256,0.15341982,0.21817693,85.703888,44.808994,0,0,10.324173,14.708499,0,66.088547,78.677147,0,0,0,13.566921,10.271297,0.84923345,0.5201425,0.073540822,0.15076652,0.4798575,0.077225707,275.27856,168.60391,23.838217,48.870888,155.54555,25.032671,0.5,1,3.3829999,-3.3840001,0.19479752,0.2393617,0.61902797,0.26938584,0.073540822,0.38097206,0.73061413,0.30743122,200.65758,87.321274,23.838217,123.49188,236.82819,99.653671,5,0,2,0.19479752,0.2393617,1,2.1801,25.385227,10.869778,34.862103,39.365837,3.185575,65.794373,4.4107962,88.215919,75.473625,0,8.21138,34.862103,28.509541,0,7.5963712,0,163.68954,47.111301,65.794373,49.77,0.46827638,5.4594316,3.1287811,8.5089951,324.14948,421.96014,13.566921,0,0,0,256.85043,17.212255,27.133842,291.39099,929,29,104,0.095356725,0.035116427,0.0,0,0,0 1051,OC1(CCCCC1)C(CN(C)C)c1ccc(O)cc1,Desvenlafaxine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,47.533825,1,0,0,1,3,0,6,0,44,2,5,19,16,58.118587,1.320877,0,0,16,0,0,25,0,1,2,0,0,2.0621305,-2.8248184,-0.46836326,0.50562412,2.7955163,-2.7991493,-0.3864927,0.57471836,2.8721592,-2.5775306,-0.29800799,0.63658965,3.0406799,29.310175,4,0.2,6,45,0,20,7,4,0.2,39,0,13.880469,11.971033,10.629392,11.303119,9.0106554,7.1719413,5.5140724,6.3703566,1,1,0.66811854,9,0,-0.86248034,-0.36588514,0.016190957,2.861562,-0.95362699,-0.29454339,0.072107457,2.9341817,-0.52874887,-0.17436242,0.12765004,3.0976808,15.39,6.6352043,3.9861591,13.506868,5.7785487,3.4506795,4.1079001,3,2,1,0,2.9430001,-2.09901,7.7520576,0,1,12,1,2,6,0,2.766,-2.766,1.4970454,-1.4970454,0.14516145,0.25913146,94.234657,25.520063,0,0,20.648346,0,0,90.598351,50.613747,0,0,0,0,15.535081,0.87823188,0.5275014,0.052280221,0.12176812,0.47249857,0.069487892,260.96683,156.74718,15.535081,36.183426,140.40306,20.648346,0.44444445,0.80000001,2.766,-2.766,0.16268981,0.29284164,0.67742538,0.22467838,0.052280221,0.32257462,0.7753216,0.2702944,201.29712,66.763237,15.535081,95.853127,230.38701,80.318047,5,0,2,0.16268981,0.29284164,0,2.7326,50.770454,3.1243138,0,18.439579,3.185575,65.794373,4.4107962,70.572739,94.342026,5.2434282,7.74366,0,53.894768,0,12.839799,0,164.91476,18.439579,65.794373,43.700001,0.5023343,5.321928,2.9045093,8.2317982,297.15024,394.21298,0,0,0,0,243.25047,0,27.133842,263.38098,672,28,96,0.33419034,0.0097318506,0.0,0,0,0 1052,OC12C(C(N(C)C)C(O)=C(C(=O)N)C1=O)C(O)C1C(=C2O)C(=O)c2c(cccc2O)C1=C,Methacycline HCl,,,,,,,,,,,1,LiuZ_Pfizer,,,,,,,,,,,,3/3,LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,62.005447,0,0,3,4,9,0,6,0,54,8,17,32,19,88.548935,1.6397951,0,0,22,0,0,22,0,2,8,0,0,1.8372413,-2.755532,-0.5866468,0.63766044,2.8289373,-2.883193,-0.63948864,0.59960747,2.7216644,-2.5251374,-0.41945148,0.78741992,3.0501072,28.244555,2,0.057142857,6,57,6,35,4,2,0.057142857,45,0,23.858925,17.233936,12.748559,14.281574,14.866709,9.7085705,6.5022707,8.2598724,5,5,0.82072443,11,0,-0.85133988,-0.46584523,0.11463077,3.0772769,-1.3705215,-0.3998372,0.073826291,3.0420063,-0.52089065,-0.23999815,0.22873475,3.3219945,25.103674,8.5872574,3.3703513,19.296854,6.5412269,2.5509055,3.9445345,10,7,1,1,-0.71100003,-2.8817,10.891004,0,1,22,0,4,2,2,7.428,-7.4289999,3.6604006,-3.6604006,0.069726549,0.10665476,36.331627,65.492691,2.2085397,25.696545,60.079384,12.949531,0,63.149361,46.811077,0,0,0,40.700764,45.488819,0.60086447,0.49171704,0.21606363,0.39913556,0.50828296,0.18307191,239.68983,196.15002,86.189583,159.21849,202.75832,73.028915,0.45454547,0.83333331,7.428,-7.4289999,0.082929455,0.10903217,0.34384781,0.41761392,0.27196938,0.65615219,0.58238608,0.38418281,137.16376,166.58968,108.49085,261.74457,232.31865,153.25372,6,0,4,0.082929455,0.10903217,0.53125,-0.43790001,109.05286,19.75832,58.175049,50.770454,39.054958,82.652382,0,56.115128,0,37.344223,11.03939,71.586647,79.279991,59.592045,38.923203,36.082764,52.929554,16.634007,97.895172,181.62,0.3597711,6.129283,3.1767395,9.7729616,398.90833,539.06525,13.566921,0,0,17.742489,200.62627,29.86657,126.27785,442.42398,2336,76,184,0.088393986,0.39454409,0.0,0,0,1 1053,OC12CC3(CC(C1)CC(C3)C2)C(N)C(=O)N1C2C(CC1C#N)C2,Saxagliptin,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,53.253826,0,0,2,3,4,0,0,0,48,2,6,23,16,70.168259,1.4618387,0,0,18,0,0,25,0,3,2,0,0,1.4052337,-3.0051031,-0.51236659,0.57134265,2.9835014,-2.9816275,-0.44293594,0.58388978,3.0391214,-2.758822,-0.37428021,0.69693935,3.2297525,30.268175,3,0.11111111,0,52,1,27,3,4,0.14814815,50,1,15.982763,13.448195,11.120955,11.405413,10.929201,9.1278372,7.403162,7.5673933,6,6,0.7379607,9,0,-0.82624352,-0.39700893,0.056258041,3.1609085,-1.363939,-0.33473188,0.11966349,3.1835394,-0.52878922,-0.23034436,0.16207592,3.3825109,15.270233,4.791111,2.0202019,13.402483,4.1788406,1.7536955,2.4350801,5,3,1,0,0.852,-2.375,8.4691696,0,1,19,1,5,3,1,3.701,-3.701,1.8211193,-1.8211193,0.13294198,0.21335028,84.188293,36.241623,20.383986,0,23.273705,0,0,69.610504,0,0,17.742489,0,13.566921,14.418659,0.8165552,0.41276938,0.10015375,0.18344481,0.58723062,0.083291061,228.1669,115.33858,27.98558,51.259285,164.08762,23.273705,0.44444445,0.80000001,3.701,-3.701,0.15374224,0.26749527,0.5962038,0.19478984,0.16364992,0.4037962,0.80521017,0.24014628,166.59496,54.429382,45.728069,112.83123,224.9968,67.103157,5,0,5,0.15374224,0.26749527,0.086956523,1.157984,58.282413,8.3830976,35.808121,47.661102,13.232388,0,0,0,150.94725,0,8.2799196,23.862217,59.568897,13.232388,28.547653,32.897186,150.94725,5.2587838,0,90.349998,0.47555268,5.7548876,3.0229986,8.7794256,279.42618,427.41705,31.30941,0,0,0,153.19223,33.249039,62.61882,315.41699,1058,41,144,0.1059656,0.094659388,0.1,1,0,1 1054,OC1=C(C(=O)N)C(=O)[C@]2(O)C(C1N(C)C)C(O)C1C(=C2O)C(=O)c2c(cccc2O)C1C,Doxycycline,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,0,1,Chen,5/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,63.339031,0,0,3,4,9,0,6,0,56,8,17,32,19,91.065277,1.6261657,0,0,22,0,0,24,0,2,8,0,0,1.8368393,-2.7817135,-0.5667724,0.62362319,2.8463449,-2.8928061,-0.55916464,0.55146706,2.7786405,-2.5519462,-0.42509338,0.75951415,3.0683255,30.430967,2,0.057142857,6,59,5,35,4,2,0.057142857,48,0,23.858925,17.604179,13.118802,14.281574,14.866709,10.0157,6.809401,8.2598724,6,5,0.81553572,11,0,-0.8513791,-0.44413462,0.092921481,3.1369116,-1.3705221,-0.38394102,0.058362506,3.1085439,-0.52294606,-0.23254821,0.19794701,3.3729587,25.103674,8.5872574,3.3703513,19.826143,6.7271857,2.6252315,4.167942,10,7,1,1,-0.833,-2.6391201,10.952394,0,1,21,0,4,2,2,7.1059999,-7.1059999,3.622752,-3.622752,0.070451163,0.10784819,53.393173,56.961918,2.2085397,25.696545,60.079384,12.949531,0,60.940823,43.257484,0,0,0,40.700764,45.488819,0.60361558,0.47398257,0.21457437,0.39638442,0.52601743,0.18181005,242.45848,190.38789,86.189583,159.21849,211.28909,73.028915,0.45454547,0.83333331,7.1059999,-7.1059999,0.086687304,0.11398818,0.40389088,0.35921505,0.21457437,0.59610909,0.64078498,0.38153476,162.23367,144.28841,86.189583,239.44331,257.38855,153.25372,6,0,4,0.086687304,0.11398818,0.34375,-0.34760001,109.05286,19.75832,58.175049,50.770454,39.054958,82.652382,4.4107962,52.929554,0,38.569443,10.97749,71.586647,79.279991,59.592045,43.334,32.897186,52.929554,16.634007,99.120392,181.62,0.3597711,6.129283,3.1767395,9.7729616,401.67697,544.96692,13.566921,0,0,17.742489,200.62627,29.86657,126.27785,444.44,2336,76,184,0.12164219,0.37711594,0.0,0,0,1 1055,OC1=C(C(=O)N)C(=O)[C@]2(O)C(C1N(C)C)C(O)C1C(=C2O)C(=O)c2c(cccc2O)[C@]1(O)C,Oxytetracycline,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,0,1,Chen,1/3,Fourches LiuZ_SIDER Chen,Negative,0,64.141029,0,0,3,4,10,0,6,0,57,9,19,33,19,93.798813,1.6455932,0,0,22,0,0,24,0,2,9,0,0,1.8789423,-2.7790318,-0.58203769,0.63327342,2.8553288,-2.8932712,-0.62717414,0.56631738,2.7908435,-2.5551169,-0.41819116,0.77997285,3.071291,30.430967,2,0.055555556,6,60,5,36,4,2,0.055555556,49,0,24.781574,17.974043,13.041451,14.204225,15.200042,10.078624,6.6487174,8.0932055,6,4,0.83188444,11,0,-0.85135698,-0.4640528,0.11443888,3.1589277,-1.3705225,-0.41423485,0.056421369,3.1263108,-0.52397466,-0.24175222,0.22694819,3.3910327,26.074074,8.542222,3.4026465,20.749388,6.7463961,2.6725004,4.2419271,11,8,0,2,-1.457,-2.1870999,11.053977,0,1,21,0,4,2,3,7.7859998,-7.7859998,3.9403708,-3.9403708,0.064772353,0.099132366,49.127785,56.961918,2.2085397,25.696545,70.403557,12.949531,0,79.688499,24.509808,0,0,0,40.700764,53.256359,0.573264,0.47690457,0.22612846,0.42673597,0.52309543,0.20060752,238.1931,198.15543,93.957123,177.31021,217.34787,83.353088,0.45454547,0.83333331,7.7859998,-7.7859998,0.079116359,0.10403288,0.3801854,0.36595607,0.22612846,0.61981463,0.63404393,0.39368615,157.96828,152.05595,93.957123,257.53503,263.44736,163.5779,6,0,4,0.079116359,0.10403288,0.81818181,-0.9321,134.4381,19.75832,58.175049,50.770454,39.054958,82.652382,0,52.929554,0,38.569443,11.10477,71.586647,104.66522,59.592045,38.923203,32.897186,52.929554,16.634007,99.120392,201.85001,0.3512581,6.1699252,3.1709101,9.8665142,415.5033,553.48914,13.566921,0,0,17.742489,198.41772,29.86657,139.84477,460.439,2494,80,192,0.28838953,0.38173631,0.1,0,0,0 1056,OC1=C(C(=O)N)C(=O)[C@]2(O)C(CC3C(=C2O)C(=O)c2c(C3)c(N(C)C)cc(NC(=O)CNC(C)(C)C)c2O)C1N(C)C,Tigecycline,1,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,88.96093,0,0,3,5,10,0,6,0,81,9,19,42,25,130.90607,1.6161244,0,0,29,0,0,39,0,5,8,0,0,1.6576418,-2.7754207,-0.39596748,0.424909,2.8196709,-2.8513861,-0.34719342,0.39479113,2.7835288,-2.5367587,-0.2171929,0.56341362,3.0521741,51.087074,6,0.13333334,6,84,6,45,5,8,0.17777778,72,0,31.634945,24.824347,18.930721,20.066031,19.322016,13.582373,8.2085609,9.5570965,4,3,0.77151126,16,0,-0.8515088,-0.42498061,0.026147932,3.1844683,-1.3705211,-0.3508465,0.028548637,3.1867802,-0.52358168,-0.18076101,0.14565095,3.4341667,34.865185,12.654321,6.2399998,27.788609,10.027045,4.9243679,6.6342292,13,8,0,3,-0.25600001,-3.40628,15.031704,0,1,21,0,4,7,3,8.9809999,-8.9809999,4.415977,-4.415977,0.057796292,0.084674798,124.07352,59.22496,19.286072,34.315559,62.704742,12.949531,0,181.06386,0,0,0,0,54.267685,37.995064,0.71339399,0.4665224,0.15747695,0.28660601,0.5334776,0.12912908,417.96396,273.3266,92.262749,167.91702,312.55438,75.654274,0.5,1,8.9809999,-8.9809999,0.06858924,0.10021156,0.45356712,0.21480773,0.15747695,0.54643285,0.78519225,0.38895595,265.73636,125.85177,92.262749,320.14462,460.02921,227.88188,8,0,4,0.06858924,0.10021156,0.42857143,0.51317,104.8027,43.027855,75.568619,69.21003,39.054958,167.31516,0,17.643185,18.868406,110.73497,15.43865,95.448868,53.894768,80.727112,32.454552,56.421432,55.379993,40.332367,231.56679,205.75999,0.29071587,6.4918532,3.7879663,10.514056,585.88098,759.10492,27.133842,0,0,23.425066,350.27362,42.816101,137.64301,585.65796,5641,88,234,0.20921753,0.71839964,0.7,1,2,1 1057,OC1=C(C(=O)N)C(=O)[C@]2(O)C(CC3C(=C2O)C(=O)c2c(C3)c(N(C)C)ccc2O)C1N(C)C,Minocycline,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,severe hepatotoxic,0,LiuZ_OBrien,,,,,,0,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins. Rodgers(NA) Chen,Positive,1,67.397408,0,0,3,4,8,0,6,0,60,7,15,33,20,97.583176,1.6263863,0,0,23,0,0,27,0,3,7,0,0,1.7498748,-2.7754118,-0.48454535,0.51403022,2.8195481,-2.8513756,-0.40667763,0.50864726,2.7827072,-2.5367467,-0.2866933,0.66504955,3.0519605,35.69059,3,0.083333336,6,63,5,36,4,3,0.083333336,52,0,24.566031,18.786341,14.300965,15.411331,15.333035,10.504476,6.4383407,7.815515,4,3,0.79043078,12,0,-0.85150951,-0.42914402,0.026652502,3.1121914,-1.3705198,-0.350876,0.056858379,3.1078887,-0.52345902,-0.19162031,0.16050701,3.3577342,26.074074,9.1414986,3.8049941,20.39813,7.0932708,2.9349134,4.3845296,10,6,1,1,-0.27500001,-2.4556201,11.599611,0,1,21,0,4,3,3,7.1139998,-7.1139998,3.4318874,-3.4318874,0.074369311,0.1089552,85.685036,43.526218,2.2085397,25.696545,49.755211,12.949531,0,137.07573,0,0,0,0,40.700764,37.721279,0.67580825,0.49503431,0.18014851,0.32419175,0.50496566,0.14404325,294.19208,215.49777,78.422043,141.12679,219.82108,62.704742,0.5,1,7.1139998,-7.1139998,0.086589821,0.11779589,0.39601961,0.28545964,0.18014851,0.60398036,0.71454036,0.42383188,172.39481,124.26597,78.422043,262.92404,311.05289,184.502,6,0,4,0.086589821,0.11779589,0.27272728,0.18657,86.791954,19.75832,51.706402,50.770454,39.054958,167.31516,0,35.286369,18.868406,8.0001755,11.80011,71.586647,53.894768,62.716358,32.454552,35.653934,73.023178,16.634007,131.58875,164.63,0.3512581,6.1699252,3.3213925,9.8463755,435.31885,578.77679,13.566921,0,0,17.742489,250.85773,29.86657,112.71094,457.483,2672,75,188,0.18118711,0.39232692,0.1,0,0,1 1058,OC1=C(C(=O)N)C(=O)[C@]2(O)C(CC3C(=C2O)C(=O)c2c(cccc2O)[C@]3(O)C)C1N(C)C,Tetracycline,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,6/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,63.339031,0,0,3,4,9,0,6,0,56,8,17,32,19,91.065277,1.6261657,0,0,22,0,0,24,0,2,8,0,0,1.8233647,-2.7838252,-0.60593343,0.6225189,2.8358579,-2.8516636,-0.58233303,0.58436513,2.8300686,-2.549835,-0.42441097,0.77746564,3.0644636,30.430967,2,0.057142857,6,59,5,35,4,2,0.057142857,48,0,23.911331,17.656586,13.171208,14.333981,14.772521,9.9702549,6.7985473,8.2430353,5,3,0.81553572,11,0,-0.85147578,-0.45412308,0.093359202,3.1319759,-1.3705206,-0.37392282,0.059107132,3.1308248,-0.52431858,-0.23477393,0.21335532,3.3690536,25.103674,8.2936983,3.3703513,19.826143,6.4972134,2.6252315,4.0254588,10,7,1,1,-0.442,-2.5914099,10.929849,0,1,21,0,4,2,2,7.1059999,-7.1059999,3.5851452,-3.5851452,0.071190171,0.1069979,57.658558,47.791603,2.2085397,25.696545,60.079384,12.949531,0,88.389816,24.509808,0,0,0,40.700764,45.488819,0.60732687,0.49100441,0.21256535,0.39267313,0.50899559,0.1801078,246.25487,199.0892,86.189583,159.21849,206.38416,73.028915,0.45454547,0.83333331,7.1059999,-7.1059999,0.086687304,0.11398818,0.42156896,0.35585177,0.21256535,0.57843107,0.64414823,0.36586571,170.93498,144.28841,86.189583,234.53838,261.18494,148.3488,6,0,4,0.086687304,0.11398818,0.25,0.097099997,109.05286,19.75832,51.706402,50.770454,39.054958,82.652382,0,52.929554,18.868406,38.569443,10.96579,71.586647,79.279991,59.592045,32.454552,32.897186,71.797958,16.634007,99.120392,181.62,0.3597711,6.129283,3.1898572,9.7707081,405.47336,544.96692,13.566921,0,0,17.742489,205.7677,29.86657,126.27785,444.44,2350,76,186,0.11121223,0.26484424,0.0,0,0,1 1059,Clc1c2c(C(=O)C=3[C@H](C[C@@H]4[C@@](O)(C(=O)C(C(=O)N)=C(O)C4N(C)C)C=3O)[C@@]2(O)C)c(O)cc1,Chlortetracycline HCl,,,,,,,,,,,1,LiuZ_Pfizer,,,,,,,,,,,,1/1,LiuZ_Pfizer,Positive,1,64.852242,0,0,3,4,9,0,6,0,56,8,17,33,20,97.062454,1.7332581,0,0,22,1,0,23,0,2,8,0,0,1.837255,-2.7832136,-0.61529714,0.61529064,2.836446,-2.8516035,-0.55523932,0.62687504,2.8316722,-2.54968,-0.39009908,0.8224411,3.0647662,29.757761,2,0.055555556,6,59,5,36,4,2,0.055555556,48,0,24.781574,18.713129,13.093858,14.204225,15.183205,10.453869,6.7152143,8.0763693,5,1,0.8537448,11,0,-0.85147333,-0.45409608,0.086757012,3.1336627,-1.3705205,-0.35778925,0.078635298,3.1380188,-0.52428693,-0.22910668,0.26787123,3.3726165,26.074074,8.542222,3.4778409,21.711193,7.0700865,2.8658676,4.651516,10,7,1,1,0.148,-3.3257,11.442003,0,1,21,0,4,2,3,7.1329999,-7.1329999,3.5909052,-3.5909052,0.071075976,0.10681336,64.386841,43.526218,2.2085397,25.696545,60.079384,12.949531,0,98.43618,29.581947,0,0,0,40.700764,45.488819,0.62364566,0.50633562,0.20373151,0.37635434,0.49366435,0.17262283,263.83627,214.2077,86.189583,159.21849,208.84706,73.028915,0.45454547,0.83333331,7.1329999,-7.1329999,0.086359173,0.11355671,0.44560751,0.38202018,0.20373151,0.55439246,0.61797982,0.35066098,188.51639,161.61546,86.189583,234.53838,261.4393,148.3488,6,0,4,0.086359173,0.11355671,0.24242425,0.75050002,109.05286,19.75832,51.706402,50.770454,39.054958,82.652382,3.5006065,35.286369,18.868406,77.718086,11.46679,71.586647,79.279991,59.592045,35.955158,32.897186,54.154774,16.634007,138.26903,181.62,0.3512581,6.1699252,3.217005,9.8600368,423.05478,560.92285,13.566921,0,0,17.742489,224.0609,29.86657,126.27785,478.88498,2546,79,192,0.15510079,0.34537017,0.1,0,0,1 1060,OC1C(O)C(O)C(O)C(O)C1O,Inositol,,,1,Fourches,,,,,,,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,1/4,Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,23.373516,0,0,2,3,6,0,0,0,24,6,12,12,6,36,1.5,0,0,6,0,0,12,0,0,6,0,0,2.760252,-2.7408066,-0.73420537,0.7819379,2.8270082,-2.9633183,-0.94164884,0.54915386,2.5941865,-2.5469351,-0.60543287,0.86921555,3.0062153,13.118484,0,0,0,24,0,12,3,0,0,24,0,9.4641018,6.1473832,3.4641016,3.4641016,5.4641018,3.5491934,2,2,0,0,0.91122097,5,0,-0.78951406,-0.46671078,0.22927305,2.5237045,-0.95955414,-0.66990185,-0.0089731002,2.3376434,-0.5223152,-0.29877627,0.25519621,2.6999791,10.083333,3.3950617,1.5625,10.083333,3.3950617,1.5625,2.8527949,6,6,1,1,-3.5,1.47586,3.5818889,0,1,6,0,1,2,2,4.0799999,-4.0799999,2.318927,-2.318927,0.090560667,0.16666667,0,25.592316,29.429573,0,61.945034,0,0,0,0,0,0,0,0,46.60524,0.33637685,0.28492159,0.28492159,0.66362315,0.71507841,0.37870157,55.021889,46.60524,46.60524,108.55028,116.96693,61.945034,0.2,0.25,4.0799999,-4.0799999,0.098039217,0.16666667,0.15645887,0.28492159,0.28492159,0.84354115,0.71507841,0.55861956,25.592316,46.60524,46.60524,137.97984,116.96693,91.374611,4,0,1,0.098039217,0.16666667,1,-3.8346,152.31136,0,38.811897,0,0,0,0,0,0,0,3.60408,0,152.31136,0,38.811897,0,0,0,0,121.38,0.65002245,4.5849624,2.1339197,6.9102907,163.57216,197.70834,0,0,0,0,50.751118,0,81.401527,180.15599,174,21,60,0.24344133,0.0004306238,0.0,0,0,0 1061,OC1C(O)C(O)CN(CCCC)C1CO,N-Butyldeoxynojirimycin,,,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,35.910652,0,0,2,3,5,0,0,0,36,4,9,15,10,52.659351,1.4627599,0,0,10,0,0,21,0,1,4,0,0,2.600456,-2.8040128,-0.55477506,0.66218632,2.796818,-2.9699473,-0.6289801,0.50706154,2.6791081,-2.5625751,-0.46255946,0.73366076,3.0215189,24.937347,4,0.26666668,0,36,0,15,5,4,0.26666668,36,0,11.422285,9.0810032,6.8449349,6.8449349,7.1125908,5.5050821,3.5236034,3.5236034,4,4,0.74010527,8,0,-0.84175277,-0.36919582,0.11877991,2.7189589,-0.96856004,-0.42735392,-0.0085919583,2.6379917,-0.53088945,-0.24606581,0.17686781,2.9263275,13.066667,5.915,2.9822485,13.066667,5.915,2.9822485,5.1526222,5,4,1,0,-1.08,0.12869,5.5728474,0,1,6,1,1,6,0,3.53,-3.53,2.0086219,-2.0086219,0.1045504,0.19584431,60.111572,48.594498,9.8098574,0,41.296692,0,0,21.893639,27.44899,0,0,0,0,31.070162,0.69875437,0.33473891,0.12933753,0.30124563,0.66526109,0.1719081,167.85855,80.412788,31.070162,72.366852,159.81262,41.296692,0.5,1,3.53,-3.53,0.11331445,0.22946176,0.45233294,0.12933753,0.12933753,0.54766703,0.87066245,0.41832954,108.66187,31.070162,31.070162,131.56354,209.15524,100.49338,4,0,1,0.11331445,0.22946176,1,-1.4543,101.54091,3.1243138,23.387917,57.805416,0,0,0,0,37.736813,33.326015,5.5375199,0,104.66522,0,23.387917,0,37.736813,57.805416,33.326015,84.160004,0.56650949,4.9068904,2.7329202,7.5271025,240.2254,296.28354,0,0,0,0,155.75804,0,54.267685,219.28099,362,23,70,0.087635264,0.039528772,0.0,0,0,0 1062,OC1C(O)C(O)CN(CCO)C1CO,Miglitol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,30.52548,0,0,2,4,6,0,0,0,31,5,11,14,8,48.483578,1.5639863,0,0,8,0,0,17,0,1,5,0,0,2.6597595,-2.7925897,-0.69093049,0.75744945,2.7950478,-2.9739611,-0.81735396,0.55962628,2.6054587,-2.5562143,-0.57724756,0.84246588,3.0157988,20.56452,3,0.21428572,0,31,0,14,4,3,0.21428572,31,0,10.715178,7.8211098,5.1378284,5.1378284,6.6125908,4.614203,2.3164966,2.3164966,4,4,0.80964297,7,0,-0.83545196,-0.41581127,0.19399312,2.6487999,-0.97062492,-0.55528641,-0.005576252,2.5094726,-0.52412099,-0.27845749,0.23928642,2.8519087,12.071428,5.1855955,2.5344,12.071428,5.1855955,2.5344,4.4712534,6,5,1,0,-3.171,1.37543,4.781611,0,1,6,1,1,5,0,4.21,-4.21,2.2391906,-2.2391906,0.093784876,0.17584346,43.446194,72.076561,9.8098574,0,51.620865,0,0,0,0,0,0,0,0,38.8377,0.58080506,0.17997816,0.17997816,0.41919491,0.82002181,0.23921674,125.33261,38.8377,38.8377,90.458565,176.95348,51.620865,0.42857143,0.75,4.21,-4.21,0.095011875,0.19239905,0.23719519,0.17997816,0.17997816,0.76280481,0.82002181,0.58282661,51.184631,38.8377,38.8377,164.60655,176.95348,125.76884,4,0,1,0.095011875,0.19239905,1,-3.2621,126.92613,3.1243138,23.387917,78.731674,0,0,0,0,0,0,4.7553,0,130.05045,0,23.387917,0,0,78.731674,0,104.39,0.59167278,4.8073549,2.5435829,7.3399816,215.79118,255.94739,0,0,0,0,116.79107,0,67.834602,207.226,288,22,66,0.082644343,0.012042459,0.0,0,0,0 1063,OC1C2C(C3CC(C)[C@@](C(=O)CC)(C)[C@]3(C1)C)CCC1=CC(=O)C=C[C@@]12C,Rimexolone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,67.316963,0,0,2,2,3,0,0,0,61,1,4,27,22,74.007256,1.2132337,0,0,24,0,0,34,0,0,3,0,0,1.7101109,-2.9279037,-0.47497493,0.38540044,2.9844363,-2.8917513,-0.41557315,0.4418416,3.0357199,-2.6792386,-0.28296959,0.56046063,3.2338753,39.085037,2,0.06666667,0,64,4,30,6,2,0.06666667,60,0,19.775656,17.418047,16.154337,16.775656,12.591225,10.748617,10.08217,10.859174,8,5,0.68151712,12,0,-0.80128628,-0.3632862,0.0018628249,3.4243066,-0.88358182,-0.29905903,-0.0084419847,3.488306,-0.53794312,-0.20492078,0.12987378,3.6514688,20.280001,6.5,2.5258896,17.800102,5.6751719,2.1967516,3.7414312,3,1,1,0,4.2389998,-5.3849301,10.624605,0,1,20,1,4,2,0,2.655,-2.6559999,1.6672043,-1.6672043,0.12583289,0.23479213,132.39751,21.966473,8.458519,8.458519,10.324173,0,0,59.31506,108.20183,0,0,0,27.133842,7.7675405,0.88223231,0.52709872,0.090883464,0.11776768,0.47290128,0.026884224,338.79791,202.41827,34.901382,45.225555,181.60519,10.324173,0.5,1,2.655,-2.6559999,0.20376648,0.25602409,0.78774482,0.1923701,0.12854637,0.21225516,0.80762988,0.083708793,302.51251,73.874634,49.364826,81.510963,310.14883,32.146141,6,1,4,0.20376648,0.25602409,0.2962963,4.4965,25.385227,11.375222,54.193081,0,17.643185,3.185575,0,52.929554,94.342026,166.63008,10.59578,47.724434,25.385227,17.643185,9.6542244,0,147.27158,11.375222,166.63008,54.369999,0.41024774,5.9068904,3.1698639,9.2484779,384.02347,543.68848,27.133842,0,0,0,293.01141,16.917038,40.700764,370.53299,1556,63,160,0.14778282,0.078004561,0.8,2,0,0 1064,OC1C2C(C3CC[C@](O)(C(=O)CO)[C@]3(C1)C)CCC1=CC(=O)C=C[C@@]12C,Prednisolone,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,0,1,Chen,4/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Positive,1,59.640205,0,0,2,3,5,0,0,0,54,3,8,26,19,72.309685,1.3390682,0,0,21,0,0,28,0,0,5,0,0,1.6783053,-2.9211571,-0.51778781,0.56173956,2.9748425,-2.8994181,-0.48167238,0.50613433,3.0055456,-2.6753612,-0.3849467,0.67450255,3.2149055,32.525795,2,0.068965517,0,57,4,29,6,2,0.068965517,53,0,18.905413,15.44223,13.284093,13.905413,12.170505,9.6606245,8.4543428,9.2313471,7,4,0.73946744,12,0,-0.80053228,-0.40547305,0.043977506,3.3135674,-0.94576418,-0.35328117,0.00052518409,3.3533049,-0.53696847,-0.22655044,0.15359394,3.5381305,19.322235,6.25,2.4860198,16.870308,5.4258013,2.1493821,3.5205748,5,3,1,0,1.778,-3.3569,9.5772095,0,1,20,1,4,2,0,4.0149999,-4.0159998,2.2229376,-2.2229376,0.094812818,0.17609374,81.042336,30.497244,14.951293,16.917038,30.972517,0,0,68.016373,51.958797,0,0,0,27.133842,23.30262,0.76388961,0.49424466,0.14628081,0.23611036,0.50575536,0.089829557,263.38309,170.41164,50.436462,81.408981,174.38043,30.972517,0.5,1,4.0149999,-4.0159998,0.1347447,0.16932271,0.6152879,0.25931489,0.18822911,0.38471213,0.74068511,0.196483,212.14638,89.409714,64.899902,132.64569,255.38235,67.745781,6,1,4,0.1347447,0.16932271,0.34615386,1.5576,76.155678,11.375222,54.193081,20.926258,13.232388,3.185575,0,52.929554,94.342026,66.652031,9.5048399,47.724434,76.155678,13.232388,9.6542244,0,147.27158,32.301479,66.652031,94.830002,0.42228913,5.8579812,3.1649306,9.1329422,344.79205,487.44537,27.133842,0,0,0,224.636,16.917038,67.834602,360.44998,1425,59,154,0.11900976,0.063611634,0.0,0,0,1 1065,OC1C2C(C3CC[C@](O)(C(=O)CO)[C@]3(C1)C)CCC1=CC(=O)CC[C@@]12C,Hydrocortisone acetate,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,0,Ekins,,,,,,,3/5,LiuR LiuZ_SIDER Ekins,Positive,1,60.973789,0,0,2,3,5,0,0,0,56,3,8,26,19,74.156853,1.3242295,0,0,21,0,0,30,0,0,5,0,0,1.6778669,-2.938447,-0.53031886,0.5170567,2.9807618,-2.9096453,-0.49202126,0.48807678,3.0161693,-2.6915214,-0.37206146,0.67249793,3.2219138,34.712212,2,0.068965517,0,59,3,29,6,2,0.068965517,56,0,18.905413,15.701743,13.543606,13.905413,12.170505,9.9570475,8.7507658,9.2313471,7,4,0.73470789,12,0,-0.80083954,-0.39306736,0.024856439,3.3575065,-0.9457643,-0.36140192,-0.0054867743,3.400641,-0.53920513,-0.23374221,0.14542703,3.5783954,19.322235,6.25,2.4860198,17.419827,5.6102409,2.2246342,3.7588236,5,3,1,0,1.0140001,-2.9347701,9.6206436,0,1,20,1,4,2,0,3.592,-3.592,2.1964543,-2.1964543,0.095956005,0.17822158,106.80519,21.966473,14.951293,16.917038,30.972517,0,0,64.462784,39.703896,0,0,0,27.133842,23.30262,0.76486051,0.44655156,0.14567932,0.23513952,0.55344844,0.089460187,264.80667,154.60313,50.436462,81.408981,191.61252,30.972517,0.5,1,3.592,-3.592,0.13780624,0.18930958,0.6522665,0.18745515,0.15205841,0.3477335,0.81254488,0.19567509,225.82487,64.899902,52.645,120.39078,281.31573,67.745781,6,1,4,0.13780624,0.18930958,0.03846154,1.7816,76.155678,11.375222,54.193081,20.926258,13.232388,3.185575,0,17.643185,132.07884,66.652031,9.5142403,47.724434,76.155678,13.232388,9.6542244,0,149.72202,32.301479,66.652031,94.830002,0.42228913,5.8579812,3.1649306,9.1329422,346.21567,493.34708,27.133842,0,0,0,224.636,16.917038,67.834602,362.466,1425,59,154,0.12510934,0.063708022,0.0,0,0,1 1066,OC1C2C(CC(C3=CC(=O)C=C[C@]23C)C)C2CC[C@](O)(C(=O)CO)[C@]2(C1)C,Methylprednisolone,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,NA ,,Rodgers,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA),Positive,1,62.733791,0,0,2,3,5,0,0,0,57,3,8,27,20,75.55088,1.325454,0,0,22,0,0,30,0,0,5,0,0,1.7132298,-2.928951,-0.5155493,0.55316615,2.9779406,-2.9064682,-0.47859168,0.49273559,3.0073149,-2.6822608,-0.37938944,0.65915656,3.2186489,34.712212,2,0.06666667,0,60,4,30,6,2,0.06666667,56,0,19.775656,16.312473,14.154336,14.775657,12.581188,10.081345,8.8750629,9.6420307,8,5,0.73157966,12,0,-0.800973,-0.40222272,0.042574652,3.360383,-0.94576633,-0.34647721,-0.00026544664,3.400532,-0.53717989,-0.22512497,0.15297644,3.5854166,20.280001,6.5,2.5927978,17.800102,5.6751719,2.2549412,3.7414312,5,3,1,0,2.148,-3.8721199,10.019703,0,1,20,1,4,2,0,4.0149999,-4.0159998,2.2666359,-2.2666359,0.09298493,0.17269884,89.573105,30.497244,14.951293,16.917038,30.972517,0,0,59.31506,70.706474,0,0,0,27.133842,23.30262,0.77596068,0.49662438,0.13880225,0.2240393,0.50337565,0.085237049,281.96021,180.45799,50.436462,81.408981,182.91119,30.972517,0.5,1,4.0149999,-4.0159998,0.1347447,0.16932271,0.63495618,0.2460575,0.17860596,0.36504382,0.75394249,0.18643786,230.72351,89.409714,64.899902,132.64569,273.95947,67.745781,6,1,4,0.1347447,0.16932271,0.33333334,1.8036,76.155678,11.375222,54.193081,20.926258,17.643185,3.185575,0,52.929554,75.473625,99.978043,9.9595404,47.724434,76.155678,17.643185,9.6542244,0,128.40317,32.301479,99.978043,94.830002,0.41024774,5.9068904,3.1632514,9.2508001,363.3692,511.87454,27.133842,0,0,0,240.4445,16.917038,67.834602,374.47699,1553,62,160,0.098745272,0.13475949,0.1,0,0,1 1067,OC1C2C3CCC(C(CCC(O)=O)C)[C@]3(CCC2[C@@]2(C(C1)CC(O)CC2)C)C,Ursodiol,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,A ,1,Rodgers,,,,5/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,72.11972,0,0,4,5,4,0,0,0,68,4,8,28,23,83.03125,1.2210478,0,0,24,0,0,40,0,0,4,0,0,1.5474879,-2.9961019,-0.49881086,0.53982604,2.993263,-2.9445214,-0.47845179,0.47193208,3.0657229,-2.7463081,-0.36258399,0.63055426,3.2457106,44.686279,4,0.12903225,0,71,1,31,5,4,0.12903225,70,0,20.26722,17.939758,16.189871,16.26722,13.164375,11.744408,10.800279,10.854974,10,8,0.68710047,14,0,-0.80926043,-0.36225617,0.05990928,3.5011325,-0.88419402,-0.31324583,0.022751499,3.5782082,-0.54342794,-0.2196715,0.14765774,3.7182961,21.240376,7.6018324,3.4489796,20.548443,7.3448911,3.3294089,5.3902168,4,3,1,0,4.914,-6.2638502,10.928799,0,1,20,1,4,4,0,2.5799999,-2.5799999,2.1360812,-2.1360812,0.12152935,0.18340905,157.98982,18.34063,0,0,30.972517,14.708499,0,78.311821,56.243034,0,0,0,13.566921,23.30262,0.79018039,0.43571115,0.093711697,0.20981961,0.56428885,0.11610791,310.88531,171.42439,36.869541,82.55056,222.01147,45.681019,0.5,1,2.5799999,-2.5799999,0.25542635,0.2635659,0.76524657,0.093711697,0.093711697,0.23475343,0.90628833,0.14104173,301.07544,36.869541,36.869541,92.360413,356.56631,55.490875,7,0,4,0.25542635,0.2635659,0,4.4779,50.770454,7.7454643,36.799515,25.385227,26.464777,0,0,0,188.68405,99.978043,10.86474,23.862217,50.770454,51.850002,12.937299,0,188.68405,7.7454643,99.978043,77.760002,0.39893496,5.9541965,3.4350963,9.3212967,393.43585,571.35748,0,0,0,0,276.47858,14.708499,54.267685,392.57999,1910,56,160,0.11045008,0.53217053,1.0,2,0,1 1068,OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)CCCCC,Prostaglandin E1 (Alprostadil),0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,1/4,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,61.880962,0,0,4,6,5,0,0,0,59,4,9,25,18,76.054001,1.2890508,0,0,20,0,0,34,0,0,5,0,0,2.2749782,-2.6969576,-0.54247946,0.52484047,2.7865837,-2.6183593,-0.52739602,0.4631241,2.821347,-2.4530299,-0.36809096,0.60671329,3.0244365,39.085037,13,0.51999998,0,59,3,25,8,13,0.51999998,56,0,18.65649,15.400414,13.242276,13.656489,11.951596,9.7425528,8.5943003,9.0648451,4,4,0.69424742,17,0,-0.79869831,-0.40836918,0.080670901,2.850879,-0.88519967,-0.30908209,0.022723334,2.9091735,-0.5352543,-0.23712558,0.1826365,3.0718026,23.040001,13.211238,9.4824486,20.681591,11.803076,8.4418421,9.7642555,5,3,1,0,3.053,-3.4679501,9.8904047,0,1,6,1,1,14,1,3.7260001,-3.7260001,2.3038323,-2.3038323,0.11267644,0.16961752,132.56805,26.871401,8.458519,0,30.972517,14.708499,0,26.103939,95.465363,0,0,0,27.133842,23.30262,0.75072283,0.4460907,0.13080512,0.24927717,0.5539093,0.11847205,289.46729,172.00577,50.436462,96.117477,213.57898,45.681019,0.47058824,0.8888889,3.7260001,-3.7260001,0.17686526,0.18250135,0.63977915,0.19437042,0.19437042,0.36022085,0.80562955,0.16585042,246.68909,74.946274,74.946274,138.89566,310.63849,63.949394,9,1,1,0.17686526,0.18250135,0,3.4751,50.770454,13.433075,60.661732,25.385227,8.8215923,0,0,35.286369,207.55246,33.326015,9.7237396,47.724434,50.770454,34.206818,12.937299,0,242.83882,13.433075,33.326015,94.830002,0.40217918,5.643856,3.7943058,8.9595413,385.58475,510.60614,13.566921,0,0,0,256.25299,23.167019,67.834602,354.487,1888,30,112,0.25523964,0.1834584,0.0,0,0,0 1069,OC1CC(=O)C(CCCCCCC(OC)=O)C1\C=C\CC(O)(CCCC)C,Misoprostol ,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Fourches LiuZ_SIDER Rodgers,Negative,0,68.06813,0,0,3,4,4,0,0,0,65,2,6,27,20,82.315529,1.2663927,0,0,22,0,0,38,0,0,5,0,0,2.307766,-2.7110453,-0.49298888,0.43759125,2.7868943,-2.6584787,-0.42964506,0.41991955,2.82251,-2.4666307,-0.331958,0.56019086,3.0251882,45.373867,13,0.48148149,0,65,3,27,8,14,0.51851851,62,0,20.286245,17.284098,15.164926,15.57914,12.802861,10.4705,8.9680738,9.4554548,4,4,0.6811583,18,0,-0.80292875,-0.3931146,0.014215217,2.9026513,-0.88435876,-0.28483829,-0.0085013444,2.9651835,-0.53546578,-0.19449492,0.12486665,3.1233952,25.037037,13.265306,9.8461542,22.66254,11.959244,8.8503971,10.038032,5,2,1,0,3.3699999,-3.5741899,10.80964,0,1,6,1,1,14,1,3.506,-3.506,2.3089008,-2.3089008,0.11343291,0.16924517,170.36186,30.497244,8.458519,0,20.648346,14.708499,0,53.552929,86.764053,0,0,0,27.133842,18.038837,0.81279349,0.4312067,0.10501266,0.18720651,0.5687933,0.082193844,349.63461,185.48965,45.17268,80.529526,244.67447,35.356846,0.5,1,3.506,-3.506,0.18796349,0.19395322,0.66663784,0.16199046,0.16199046,0.33336213,0.83800954,0.17137168,286.7637,69.682487,69.682487,143.40044,360.48166,73.717949,9,1,1,0.18796349,0.19395322,0.074074075,3.9535999,50.770454,13.433075,65.19297,0,8.8215923,35.383869,0,35.286369,207.55246,66.652031,10.62346,58.724319,50.770454,8.8215923,6.4686494,0,242.83882,13.433075,102.0359,83.830002,0.38094658,5.7548876,3.8755169,9.1830292,430.16412,561.60364,27.133842,0,0,0,312.86136,25.670774,54.267685,382.54099,2331,34,124,0.18326277,0.30078474,0.2,1,0,0 1070,OC1CC(=O)C(C\C=C/CCCC(O)=O)C1\C=C\C(O)CCCCC,Prostaglandin E2,0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,60.547375,0,0,4,6,5,0,0,0,57,4,9,25,18,74.426529,1.3057286,0,0,20,0,0,32,0,0,5,0,0,2.2757783,-2.6631372,-0.55630189,0.56848884,2.7683036,-2.5959861,-0.50682414,0.53099352,2.7591147,-2.415761,-0.40142551,0.66464597,3.0047076,36.898624,12,0.47999999,0,57,4,25,8,12,0.47999999,53,0,18.65649,15.140901,12.982763,13.656489,11.951596,9.3923826,8.2441301,9.0648451,4,4,0.69837111,17,0,-0.79866117,-0.40779683,0.074774839,2.786824,-0.88519317,-0.31647754,0.063204832,2.838784,-0.53442097,-0.23715819,0.1872822,3.0158761,23.040001,13.211238,9.4824486,20.001675,11.397964,8.1429338,9.1191339,5,3,1,0,2.105,-2.9305301,9.8536005,0,1,7,1,1,13,1,4.302,-4.302,2.3335183,-2.3335183,0.11124714,0.16745965,115.50651,35.402172,8.458519,0,30.972517,14.708499,0,34.805252,93.871231,0,0,0,27.133842,23.30262,0.74979907,0.46624428,0.13128985,0.25020093,0.53375572,0.11891107,288.04367,179.11295,50.436462,96.117477,205.04822,45.681019,0.47058824,0.8888889,4.302,-4.302,0.15318456,0.15806602,0.57464343,0.25889155,0.25889155,0.42535657,0.74110848,0.16646501,220.75569,99.456078,99.456078,163.40547,284.70508,63.949394,9,1,1,0.15318456,0.15806602,0,3.2511001,50.770454,13.433075,60.661732,25.385227,8.8215923,0,0,70.572739,169.81564,33.326015,9.7143402,47.724434,50.770454,34.206818,12.937299,0,240.38838,13.433075,33.326015,94.830002,0.40217918,5.643856,3.7943058,8.9595413,384.16116,504.70444,13.566921,0,0,0,256.25299,23.167019,67.834602,352.47098,1888,30,112,0.15568438,0.26179746,0.0,0,0,0 1071,OC1CC(NC(=O)CCCCCCCCC(CC(CC)C)C)C(=O)NC(C(O)C)C(=O)N2C(CC(O)C2)C(=O)NC(C(O)C(O)c2ccc(O)cc2)C(=O)NC(C(O)CCN)C(=O)N2C(C(O)CC2)C(=O)NC1NCCN,Caspofungin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,173.22778,0,0,3,5,18,0,6,0,165,16,34,77,44,258.76767,1.5682889,0,0,52,0,0,88,0,10,15,0,0,1.7016989,-2.7817221,-0.54414415,0.60273987,2.7806051,-2.9399538,-0.5631274,0.50357318,2.855854,-2.5268672,-0.41330793,0.68662095,3.0172009,109.50822,23,0.28749999,6,168,7,80,14,24,0.30000001,155,0,57.094555,44.96661,33.482033,34.697212,36.519493,27.33357,18.125536,19.304464,16,16,0.75390464,31,0,-0.8402369,-0.4106299,0.089227073,3.4146936,-1.36353,-0.39552894,0.051100809,3.3111885,-0.53741223,-0.24389911,0.17973141,3.6352067,69.4925,35.330578,21.540087,58.958492,29.90781,18.205706,22.900251,25,18,0,3,-2.0250001,-8.0929098,28.307632,0,1,35,0,3,36,4,17.875999,-17.875999,9.2679157,-9.2679157,0.026885763,0.042076085,292.14255,118.29089,79.417656,43.095066,173.2401,0,0,93.4636,141.66203,0,0,0,95.105339,76.127014,0.69037414,0.36525109,0.15391061,0.30962583,0.63474894,0.15571524,768.07178,406.358,171.23235,344.47244,706.18622,173.2401,0.48387095,0.9375,17.875999,-17.875999,0.031886328,0.055381518,0.49892199,0.19995655,0.15391061,0.50107801,0.80004346,0.3471674,555.07281,222.46051,171.23235,557.47144,890.08374,386.23907,16,0,4,0.031886328,0.055381518,0.89610392,-3.2163999,376.9407,43.060112,233.29236,92.197891,12.007167,0,0,70.572739,270.62631,138.54749,28.02994,167.03551,209.33044,116.88609,81.154503,65.794373,334.73041,129.00937,133.30406,412.03,0.17904392,7.321928,4.5185628,12.277687,1112.5442,1450.2245,94.968445,0,0,28.41288,618.17529,101.83728,273.08426,1093.3309,31213,126,380,0.33585122,0.95488936,0.5,4,4,1 1072,OC1CC(O)C(C\C=C/CCCC(O)=O)C1CCC(=O)CCCCCCC,Unoprostone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,68.06813,0,0,4,6,5,0,0,0,65,4,9,27,20,82.315529,1.2663927,0,0,22,0,0,38,0,0,5,0,0,2.2348106,-2.7018237,-0.55112708,0.51826859,2.8430669,-2.6629159,-0.51204556,0.46076041,2.8504975,-2.4599104,-0.38694704,0.62922436,3.0741534,43.457867,15,0.55555558,0,65,3,27,12,15,0.55555558,62,0,20.070704,16.814627,14.656489,15.070704,12.951596,10.698843,9.5505896,10.064845,4,4,0.68376279,19,0,-0.80261356,-0.40133452,0.066784844,2.915051,-0.88452023,-0.31588918,0.024195861,2.9719348,-0.53938383,-0.23418882,0.19507223,3.1311643,25.037037,14.921947,10.939372,22.66254,13.452777,9.8330564,11.291634,5,3,1,0,3.559,-4.1785402,10.823157,0,1,6,1,1,16,1,3.7260001,-3.7260001,2.3393016,-2.3393016,0.1109721,0.16732202,158.3309,26.871401,8.458519,0,30.972517,14.708499,0,52.207878,78.062737,0,0,0,27.133842,23.30262,0.7711755,0.43020484,0.12007283,0.22882448,0.56979513,0.10875166,323.93146,180.70708,50.436462,96.117477,239.34184,45.681019,0.47368422,0.89999998,3.7260001,-3.7260001,0.17686526,0.18250135,0.66933453,0.17842272,0.17842272,0.33066544,0.82157731,0.15224274,281.15326,74.946274,74.946274,138.89566,345.10266,63.949394,10,1,1,0.17686526,0.18250135,0,4.2553,50.770454,13.433075,60.661732,25.385227,8.8215923,0,0,35.286369,245.28928,33.326015,10.64714,47.724434,50.770454,34.206818,12.937299,0,280.57565,13.433075,33.326015,94.830002,0.38094658,5.7548876,3.9463825,9.1761637,420.04892,559.46448,13.566921,0,0,0,287.87,23.167019,67.834602,382.54099,2416,32,120,0.25964221,0.25412515,0.6,1,1,0 1073,OC1CC(O)C(C\C=C/CCCC(OC(C)C)=O)C1CCC(O)CCc1ccccc1,Latanoprost,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,76.441719,0,0,3,4,4,0,6,0,71,3,7,31,25,89.933846,1.2666739,0,0,26,0,0,40,0,0,5,0,0,1.6101706,-2.7250938,-0.55104607,0.60633606,2.8463407,-2.6949677,-0.53166604,0.64011157,2.8564138,-2.4866812,-0.42600942,0.73807818,3.077765,46.60228,13,0.40625,6,72,2,32,7,14,0.4375,64,0,22.639618,19.027653,16.869514,17.93251,14.863081,11.790358,10.371811,11.737184,5,5,0.68119431,20,0,-0.80562562,-0.35624647,0.075986229,2.9518681,-0.8852514,-0.30213574,0.1040328,3.0037458,-0.53865898,-0.21540181,0.17010082,3.1708219,27.246094,15.008924,10.647352,23.791595,13.044061,9.2214832,10.010936,5,3,1,0,4.3590002,-4.2771602,12.438911,0,1,12,1,2,14,1,4.5100002,-4.5100002,2.5932789,-2.5932789,0.10118756,0.15107363,119.60135,66.538963,0,0,30.972517,14.708499,0,109.3144,85.784325,0,0,0,13.566921,25.806377,0.81759483,0.50284231,0.084438898,0.18240516,0.49715769,0.097966261,381.23904,234.47203,39.373299,85.054314,231.82133,45.681019,0.5,1,4.5100002,-4.5100002,0.14611973,0.15077606,0.72295588,0.273146,0.13700196,0.27704415,0.72685403,0.14004217,337.10953,127.36617,63.883106,129.18384,338.92719,65.300735,10,0,2,0.14611973,0.15077606,0.32258064,4.1863699,76.155678,7.7454643,60.736702,0,12.007167,18.868406,0,123.50229,150.94725,66.652031,12.24504,34.862103,76.155678,8.8215923,29.060171,0,293.31793,7.7454643,66.652031,86.989998,0.35309514,6,4.0842705,9.575408,466.29337,635.06256,13.566921,0,0,0,352.21252,17.212255,54.267685,432.60098,3531,39,146,0.42591792,0.88813603,0.8,2,2,0 1074,OC1CC(O)C(\C=C\C(O)CCc2ccccc2)C1C\C=C/CCCC(=O)NCC,Bimatoprost,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,72.97934,0,0,4,5,4,0,6,0,67,4,8,30,24,89.581795,1.3370417,0,0,25,0,0,37,0,1,4,0,0,1.6160578,-2.629467,-0.56698877,0.61498046,2.8129318,-2.6435676,-0.53807992,0.67750776,2.8041766,-2.3824193,-0.43547797,0.75228256,3.0442686,42.066658,12,0.38709676,6,68,3,31,5,13,0.41935483,59,0,21.769375,17.989647,15.739758,17.062267,14.507239,11.189995,9.6077204,11.28959,5,5,0.68086988,20,0,-0.84395903,-0.39002717,0.072106808,2.8638237,-1.1613936,-0.33019814,0.1382827,2.9116223,-0.53507054,-0.22730413,0.17629729,3.0949824,26.253902,14.94806,10.00378,21.781248,12.317286,8.2034807,8.9428616,5,4,1,0,2.6730001,-3.4967799,12.141845,0,1,13,1,2,13,1,5.3860002,-5.3860002,2.6627116,-2.6627116,0.082985148,0.14699185,120.16806,65.899422,0,8.6190128,43.92205,0,0,64.462784,110.29414,0,0,0,13.566921,23.439512,0.82030743,0.47019663,0.082168609,0.17969257,0.52980334,0.097523957,369.44342,211.76335,37.006432,80.928482,238.60854,43.92205,0.5,1,5.3860002,-5.3860002,0.10564426,0.13553658,0.63036275,0.33196813,0.19101115,0.36963725,0.66803187,0.17862609,283.89767,149.50911,86.026047,166.47423,300.86279,80.448174,10,0,2,0.10564426,0.13553658,0.30000001,3.1468699,94.166428,5.2587838,43.268166,18.439579,12.007167,18.868406,0,158.78867,113.21043,33.326015,11.98121,23.862217,76.155678,26.832342,22.591522,0,290.86749,23.698362,33.326015,89.790001,0.36176345,5.9541965,4.0396709,9.4817781,450.37189,610.35742,13.566921,0,0,5.6825762,334.64505,12.949531,59.95026,415.57401,3203,38,140,0.2970193,0.70346224,0.2,2,2,0 1075,OC1CC(O)C(\C=C\[C@@](O)(CCCCC)C)C1C\C=C/CCCC(O)=O,Carboprost Tromethamine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,64.974548,0,0,4,6,5,0,0,0,62,5,10,26,20,79.194565,1.2773317,0,0,21,0,0,36,0,0,5,0,0,2.3643022,-2.6922209,-0.54933059,0.58986783,2.8137877,-2.6353192,-0.50971937,0.57139474,2.8079579,-2.4444447,-0.42096317,0.70493942,3.045567,40.313454,12,0.46153846,0,62,3,26,8,12,0.46153846,59,0,19.57914,16.179867,13.982763,14.57914,12.264856,9.9118652,8.7441301,9.4554548,5,4,0.6869148,17,0,-0.80141395,-0.38124537,0.08158128,2.8997216,-0.88513184,-0.31981269,0.079548143,2.9556608,-0.53633958,-0.22897525,0.19502981,3.1236238,24.038462,12.456747,9.6771364,21.778181,11.238939,8.7053242,9.4139872,5,4,1,0,3.0799999,-3.3635499,10.309721,0,1,7,1,1,13,1,4.4120002,-4.4120002,2.4597449,-2.4597449,0.10553827,0.15912093,128.30266,35.402172,0,0,41.296692,14.708499,0,53.552929,93.871231,0,0,0,13.566921,31.070162,0.75558692,0.46642703,0.10840261,0.24441305,0.53357297,0.13601044,311.129,192.06125,44.637081,100.64227,219.71002,56.005188,0.47058824,0.8888889,4.4120002,-4.4120002,0.14936537,0.15412511,0.61271763,0.22744836,0.22744836,0.38728234,0.77255166,0.159834,252.29953,93.6567,93.6567,159.47174,318.11456,65.815048,9,0,1,0.14936537,0.15412511,0,3.4330001,76.155678,7.7454643,36.799515,25.385227,8.8215923,0,0,70.572739,169.81564,66.652031,10.27602,23.862217,76.155678,34.206818,12.937299,0,240.38838,7.7454643,66.652031,97.989998,0.39124358,5.7004399,3.7883413,9.0788631,411.77127,536.47699,0,0,0,0,285.66144,14.708499,67.834602,368.51398,2044,32,120,0.23614357,0.29045108,0.1,0,0,0 1076,OC1CC(O)C/C(/C1)=C\C=C/1\C2CCC(C(\C=C\C(C(O)(C)C)C)C)[C@]2(CCC\1)C,Paricalcitol,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,79.264893,0,0,2,3,3,0,0,0,74,3,6,30,27,86.147705,1.1641582,0,0,27,0,0,44,0,0,3,0,0,1.5523938,-2.823293,-0.45992476,0.55361581,2.8890393,-2.7239873,-0.4554134,0.48366815,2.9955726,-2.5628922,-0.36495131,0.63937145,3.151166,48.101109,5,0.15625,0,76,3,32,5,5,0.15625,73,0,22.104084,19.771997,18.430357,19.104084,14.002874,12.157125,11.417121,12.348174,7,6,0.65135831,15,0,-0.80553341,-0.32984447,0.057139695,3.2042263,-0.88139886,-0.29782194,-0.0074013155,3.3109996,-0.54038429,-0.19632819,0.14031659,3.4401684,24.638672,9.8680553,5.8800001,22.724497,9.0750866,5.3964286,6.8742256,3,3,1,1,4.3390002,-6.9417,12.262245,0,1,19,1,3,8,1,3.4679999,-3.4679999,2.1574078,-2.1574078,0.097412974,0.18141602,149.28851,35.402172,0,0,30.972517,0,0,107.10586,109.67973,0,0,0,0,23.30262,0.88091063,0.5267964,0.051130112,0.11908935,0.4732036,0.067959234,401.47629,240.08821,23.30262,54.275139,215.66321,30.972517,0.46666667,0.875,3.4679999,-3.4679999,0.11534026,0.19607843,0.79591531,0.16837977,0.11460087,0.20408468,0.83162022,0.089483812,362.73953,76.739319,52.229507,93.011887,379.01208,40.782375,8,0,3,0.11534026,0.19607843,0,5.5605998,76.155678,0,12.937299,0,17.643185,6.37115,0,70.572739,150.94725,166.63008,12.39684,0,76.155678,17.643185,19.308449,0,221.51997,0,166.63008,60.689999,0.37005648,6,3.7268162,9.5025415,455.7514,639.65717,0,0,0,0,366.91245,0,40.700764,416.646,2688,49,160,0.28336814,0.18455011,0.9,2,1,0 1077,O[C@H]1C[C@H](O)C\C(=C\C=C/2\[C@@H]3CC[C@H]([C@@H](CCCC(C)C)C)[C@]3(CCC\2)C)\C1=C,1-alpha-Hydroxycholecalciferol (Alfacalcidol),1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,78.462891,0,0,2,3,2,0,0,0,73,2,4,29,27,81.260239,1.1131539,0,0,27,0,0,44,0,0,2,0,0,1.5639728,-2.8437076,-0.47354487,0.5629617,2.8976102,-2.7394288,-0.45513925,0.4780066,3.0058086,-2.5849183,-0.39032769,0.66128391,3.1594446,48.101109,6,0.19354838,0,75,3,31,8,6,0.19354838,72,0,21.181435,19.291405,18.396976,19.181435,13.719069,12.169118,11.652719,12.564369,6,0,0.63480401,15,0,-0.80799884,-0.32855743,0.03765586,3.2217429,-0.87889051,-0.27420196,-0.0081246402,3.3368614,-0.54183638,-0.21160081,0.14165802,3.4549921,23.658689,10.08,5.4375181,21.757544,9.2412024,4.973639,6.9333053,2,2,1,1,6.5349998,-9.7473698,12.126488,0,1,19,1,3,9,1,2.5120001,-2.5120001,1.8982164,-1.8982164,0.1107524,0.2061763,162.2552,35.402172,0,0,20.648346,0,0,56.624958,150.11427,0,0,0,0,15.535081,0.9178732,0.50450379,0.035260517,0.082126796,0.49549618,0.046866275,404.39661,222.27431,15.535081,36.183426,218.30573,20.648346,0.46666667,0.875,2.5120001,-2.5120001,0.16640127,0.27070063,0.83997667,0.15654767,0.090891294,0.16002335,0.84345233,0.069132052,370.07693,68.971779,40.044888,70.50309,371.60825,30.458202,8,0,3,0.16640127,0.27070063,0,6.5897999,50.770454,0,12.937299,0,17.643185,9.5567245,0,35.286369,188.68405,165.40485,12.25786,0,50.770454,17.643185,22.494022,0,223.97043,0,165.40485,40.459999,0.3796615,5.9541965,3.6857693,9.4065886,440.58005,631.13495,0,0,0,0,369.121,0,27.133842,400.647,2426,48,152,0.25523469,0.29192767,0.7,0,0,1 1078,OC1CC(O)C\C(=C/C=C\2/C3CCC(C(\C=C\C(O)C4CC4)C)[C@]3(CCC/2)C)\C1=C,Calcipotriol,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,76.597717,0,0,2,3,3,0,0,0,70,3,6,30,27,83.035835,1.1862262,0,0,27,0,0,40,0,0,3,0,0,1.3244742,-2.8224924,-0.48033261,0.59260148,2.8893518,-2.7213972,-0.5272367,0.6045506,2.9955986,-2.5622463,-0.39033568,0.6613065,3.1513872,43.728279,5,0.15151516,0,73,4,33,4,5,0.15151516,69,0,21.465891,18.763561,17.421921,18.465891,14.29155,12.105949,11.331352,12.559499,7,6,0.6656574,15,0,-0.80273944,-0.35457191,0.093752295,3.1717627,-0.88028026,-0.32401714,0.06035088,3.2784612,-0.53872883,-0.21215485,0.1523366,3.411078,23.168043,9.469388,4.7155271,20.789547,8.4641781,4.2033434,5.8655472,3,3,1,1,4.4439998,-7.1427498,12.065291,0,1,23,1,4,8,1,4.3629999,-4.3629999,2.182013,-2.182013,0.096347734,0.17936063,128.13213,53.10326,0,0,30.972517,0,0,74.027588,111.02478,0,0,0,0,23.30262,0.87094641,0.49541932,0.055408172,0.12905356,0.50458068,0.073645391,366.28775,208.35498,23.30262,54.275139,212.2079,30.972517,0.46666667,0.875,4.3629999,-4.3629999,0.11757965,0.15585606,0.71940094,0.28212607,0.17196533,0.28059903,0.71787393,0.1086337,302.55334,118.65175,72.322235,118.00954,301.91113,45.687305,8,0,4,0.11757965,0.15585606,0,5.0906,76.155678,0,19.405949,0,17.643185,9.5567245,0,70.572739,169.81564,98.752823,12.17604,0,76.155678,17.643185,28.962673,0,240.38838,0,98.752823,60.689999,0.37824166,6.044394,3.7093575,9.5056562,420.5629,619.85938,0,0,0,0,334.57111,0,40.700764,412.61398,2653,51,164,0.18004532,0.32022098,0.9,2,1,0 1079,OC1CC2CCC3C4CCC(C(CCC(O)=O)C)[C@]4(CCC3[C@]2(CC1)C)C,Lithocholic Acid,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,71.317719,0,0,2,3,3,0,0,0,67,3,6,27,23,78.756866,1.1754756,0,0,24,0,0,40,0,0,3,0,0,1.5023298,-3.0006034,-0.48818541,0.50791544,2.9852633,-2.9171803,-0.4613553,0.47787017,3.0778372,-2.7448084,-0.3653565,0.62093651,3.2434437,44.686279,4,0.13333334,0,70,1,30,5,4,0.13333334,69,0,19.396976,17.622301,16.319626,16.396976,12.753692,11.652876,10.966946,11.021641,9,7,0.66907853,14,0,-0.80933881,-0.36372289,0.039417006,3.4824045,-0.87584138,-0.30250493,0.037733074,3.5785437,-0.54342645,-0.21966954,0.14410612,3.702363,20.280001,7.3562698,3.3361549,19.594536,7.0979233,3.2157347,5.1511307,3,2,1,1,5.9289999,-8.2354097,10.783724,0,1,20,1,4,4,1,1.9,-1.9,1.8537676,-1.8537676,0.14003727,0.21134076,166.5206,9.1703148,0,0,20.648346,14.708499,0,87.01313,56.243034,0,0,0,13.566921,15.535081,0.8318783,0.44954488,0.075903893,0.16812168,0.55045515,0.092217781,318.94708,172.35817,29.102001,64.458847,211.04776,35.356846,0.5,1,1.9,-1.9,0.34684211,0.35789475,0.8190853,0.075903893,0.075903893,0.18091471,0.92409611,0.10501083,314.04214,29.102001,29.102001,69.363777,354.30392,40.261772,7,0,4,0.34684211,0.35789475,0,5.5071001,25.385227,7.7454643,30.330866,25.385227,26.464777,0,0,0,207.55246,99.978043,10.72576,23.862217,25.385227,51.850002,6.4686494,0,207.55246,7.7454643,99.978043,57.529999,0.41024774,5.9068904,3.4454384,9.2066469,383.40591,562.83527,0,0,0,0,283.82855,14.708499,40.700764,376.58099,1772,53,154,0.081060611,0.56619579,0.7,2,0,1 1080,OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1C(OC)=O,Yohimbine,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Fourches LiuR,Negative,0,58.902618,0,0,1,1,3,0,9,0,52,2,5,26,20,75.21788,1.4464977,0,0,21,0,0,26,0,2,3,0,0,1.3763883,-2.900542,-0.52005476,0.58939964,2.8799157,-2.8979187,-0.4758352,0.66262692,2.9054041,-2.6522026,-0.41243073,0.70354575,3.1227617,33.937382,1,0.033333335,10,56,1,30,3,2,0.06666667,45,0,17.836134,15.149717,12.938793,13.84457,12.669035,9.7648449,7.2994952,8.4326534,5,5,0.72577566,11,0,-0.85675645,-0.40498269,0.053724099,3.1116793,-0.93084663,-0.31433886,0.12377951,3.1575608,-0.52872872,-0.20468898,0.15694253,3.3538389,18.055555,7.1111112,2.9512141,15.014549,5.867281,2.4213955,3.3882532,5,2,1,0,2.6470001,-2.90078,9.9512625,0,1,25,1,5,2,1,3.7539999,-3.7550001,2.009167,-2.009167,0.13327882,0.19460852,130.97073,46.439362,0,8.6190128,10.324173,14.708499,0,49.268696,36.764713,0,0,0,13.566921,10.408187,0.84736121,0.34263062,0.074672453,0.15263878,0.65736938,0.077966325,272.06253,110.00851,23.975109,49.007782,211.06178,25.032671,0.45454547,0.83333331,3.7539999,-3.7550001,0.17554608,0.21571238,0.61496705,0.27553302,0.095112406,0.38503295,0.72446698,0.28992057,197.44765,88.465477,30.537769,123.62265,232.60483,93.084885,6,0,5,0.17554608,0.21571238,1,2.7425699,25.385227,10.869778,58.116283,36.879158,19.174711,54.252274,0,75.289841,60.587185,0,9.8771496,34.862103,28.509541,30.017918,16.392941,4.7171016,146.04636,44.624619,35.383869,65.559998,0.43230852,5.9068904,3.2401755,9.1282873,321.07031,488.37402,13.566921,0,0,5.6825762,242.32527,17.212255,32.816418,354.44998,1517,50,150,0.15373376,0.18950418,0.2,0,0,0 1081,OC1CCC2C3C(CC[C@]12C)[C@@]1(C(=CC(=O)CC1)CC3)C,Testosterone,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,I ,0,Rodgers,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,53.714203,0,0,1,1,2,0,0,0,49,1,3,21,18,57.804222,1.179678,0,0,19,0,0,28,0,0,2,0,0,1.6248019,-2.9446707,-0.50304943,0.4300794,2.9549,-2.8633175,-0.4351674,0.49570382,3.0334787,-2.6883721,-0.32993549,0.61834627,3.2088025,31.567797,0,0,0,52,2,24,3,0,0,50,0,14.828063,13.399068,12.543606,12.828063,9.9491606,8.8695717,8.4072495,8.7944603,6,4,0.67664641,10,0,-0.80398434,-0.3770704,0.010118846,3.2596712,-0.88367218,-0.29868373,-0.0070103933,3.3473959,-0.53926247,-0.22427599,0.12877046,3.4866769,14.583333,4.7468772,1.9262782,13.410684,4.3459916,1.7576534,2.7753675,2,1,1,0,3.102,-4.4640698,8.313427,0,1,20,1,4,0,0,1.6619999,-1.6619999,1.2582747,-1.2582747,0.16673627,0.31093264,115.33596,13.4357,0,8.458519,10.324173,0,0,73.164093,39.703896,0,0,0,13.566921,7.7675405,0.88763845,0.47630599,0.075719416,0.11236156,0.52369404,0.036642142,250.09818,134.20245,21.334461,31.658634,147.55435,10.324173,0.5,1,1.6619999,-1.6619999,0.29783395,0.40914559,0.83237094,0.12705249,0.083557874,0.16762903,0.87294751,0.084071159,234.52618,35.797905,23.543001,47.230621,245.95891,23.68762,5,1,4,0.29783395,0.40914559,0,3.8792,25.385227,5.6876111,30.330866,0,13.232388,3.185575,0,17.643185,150.94725,66.652031,8.2716799,23.862217,25.385227,13.232388,9.6542244,0,168.59042,5.6876111,66.652031,37.299999,0.49641782,5.5849624,2.9431849,8.50912,281.75681,426.26547,13.566921,0,0,0,218.38603,8.458519,27.133842,288.431,802,44,126,0.11539444,0.14915332,0.2,0,1,1 1082,OC1CCC2C3C(CC[C@]12C)c1c(cc(O)cc1)CC3,Estradiol,,,,,,,,LiuZ_PLOS_SIDER,3,1,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,,,,0,1,Chen,5/7,Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,49.287033,0,0,1,1,2,0,6,0,44,2,4,20,18,53.117241,1.2072101,0,0,18,0,0,24,0,0,2,0,0,1.5684366,-2.8853424,-0.57724309,0.62703317,2.9270682,-2.8037889,-0.54807258,0.60339248,3.0056038,-2.6303475,-0.46108723,0.7343992,3.1789525,26.236967,0,0,6,47,0,23,3,0,0,41,0,13.905413,12.17852,11.284093,11.905413,9.5931721,8.0926313,7.610826,8.4384718,5,4,0.68546617,10,0,-0.80335909,-0.39791432,0.071031623,3.1078901,-0.88360137,-0.30639267,0.086227879,3.2065091,-0.53566217,-0.24061581,0.16568822,3.3431427,13.648394,4.75,1.9608401,12.06131,4.1687865,1.7122431,2.5140512,2,2,1,0,3.8510001,-4.21839,7.9002476,0,1,20,1,4,0,0,1.95,-1.95,1.3170083,-1.3170083,0.16500536,0.29706624,76.776947,30.424992,0,0,20.648346,0,0,81.134766,31.002581,0,0,0,0,15.535081,0.8583945,0.49965197,0.060797259,0.14160551,0.50034803,0.08080826,219.33929,127.67243,15.535081,36.183426,127.85029,20.648346,0.5,1,1.95,-1.95,0.23076923,0.34871796,0.83919883,0.22196411,0.060797259,0.16080119,0.77803588,0.10000392,214.43436,56.716873,15.535081,41.088356,198.80585,25.553274,5,0,4,0.23076923,0.34871796,1,3.60917,50.770454,0,6.4686494,0,15.192742,18.868406,4.4107962,52.929554,94.342026,38.569443,7.8730602,0,50.770454,8.8215923,22.494022,0,166.13998,0,33.326015,40.459999,0.51481563,5.523562,2.957881,8.3559732,255.52272,397.37628,0,0,0,0,199.64464,0,27.133842,272.388,724,39,118,0.56546539,0.10303497,0.0,1,0,1 1083,OC1C\C(=C/C=C\2/C3CCC(C(CCCC(C)C)C)[C@]3(CCC/2)C)\C(CC1)=C,Vitamin D3 (Cholecalciferol),0,Zhu LD,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,77.660889,0,0,2,3,1,0,0,0,72,1,2,28,27,75.63765,1.0505229,0,0,27,0,0,44,0,0,1,0,0,1.5515622,-2.8437121,-0.4597829,0.50046754,2.8976059,-2.7393546,-0.36935762,0.51901996,3.0058169,-2.5849168,-0.30199337,0.65682405,3.1594424,48.101109,6,0.2,0,74,3,30,8,6,0.2,71,0,20.31119,18.973948,18.526733,19.31119,13.308386,12.067549,11.80935,12.731036,5,4,0.61779654,15,0,-0.80800432,-0.34107605,-0.03447032,3.2162595,-0.87517804,-0.24090567,0.012385914,3.3365967,-0.54183656,-0.16597399,0.12951119,3.4500532,22.68,9.8712816,5.3890305,20.792706,9.0195723,4.9123383,6.6979036,1,1,1,1,7.1960001,-10.14528,11.960979,0,1,19,1,3,9,1,1.832,-1.832,1.5927393,-1.5927393,0.13171607,0.245774,162.08467,26.231859,0,0,10.324173,0,0,71.819046,152.3228,0,0,0,0,7.7675405,0.95797998,0.53863508,0.018040968,0.042019997,0.4613649,0.023979029,412.45837,231.90939,7.7675405,18.091713,198.6407,10.324173,0.46666667,0.875,1.832,-1.832,0.21834061,0.37117904,0.88966101,0.14215358,0.074967697,0.11033896,0.85784644,0.035371266,383.04364,61.204235,32.277348,47.506451,369.34586,15.229101,8,0,3,0.21834061,0.37117904,0,7.619,25.385227,0,6.4686494,0,17.643185,9.5567245,0,35.286369,207.55246,165.40485,12.11888,0,25.385227,17.643185,16.025373,0,242.83882,0,165.40485,20.23,0.38983503,5.9068904,3.6619809,9.3036423,430.55008,622.61273,0,0,0,0,376.47098,0,13.566921,384.64798,2214,45,146,0.5512864,0.29251662,0.7,0,1,0 1084,OC1C\C(=C/C=C\2/C3CCC(C(CCCC(O)(C)C)C)[C@]3(CCC/2)C)\C(CC1)=C,Calcifediol,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,78.462891,0,0,2,3,2,0,0,0,73,2,4,29,27,81.260239,1.1131539,0,0,27,0,0,44,0,0,2,0,0,1.548306,-2.8432348,-0.44291615,0.46905759,2.8979044,-2.7432024,-0.32630768,0.47748065,3.0054979,-2.5852504,-0.25355315,0.64595574,3.1595361,48.101109,6,0.19354838,0,75,3,31,8,6,0.19354838,72,0,21.233841,19.343811,18.449383,19.233841,13.59899,12.08176,11.599955,12.521641,5,4,0.63480401,15,0,-0.80938548,-0.33040026,-0.070506617,3.2236414,-0.87520808,-0.26350579,-0.0084598418,3.3383443,-0.54123974,-0.14084764,0.12333418,3.4563563,23.658689,9.6465025,5.8257928,21.757544,8.8437777,5.3287897,6.6351342,2,2,1,1,6.0580001,-8.29916,12.100142,0,1,19,1,3,9,1,2.5120001,-2.5120001,1.8538744,-1.8538744,0.11334897,0.21115449,157.81927,26.231859,0,0,20.648346,0,0,118.01572,106.12614,0,0,0,0,15.535081,0.91857481,0.53935564,0.034959283,0.081425168,0.46064436,0.046465889,408.19299,239.67693,15.535081,36.183426,204.69949,20.648346,0.46666667,0.875,2.5120001,-2.5120001,0.15923567,0.27070063,0.85238153,0.15521026,0.090114795,0.14761846,0.84478974,0.057503667,378.77826,68.971779,40.044888,65.59816,375.40463,25.553274,8,0,3,0.15923567,0.27070063,0,6.7339001,50.770454,0,6.4686494,0,13.232388,9.5567245,0,35.286369,207.55246,165.40485,12.26486,0,50.770454,13.232388,16.025373,0,242.83882,0,165.40485,40.459999,0.3796615,5.9541965,3.697897,9.4041739,444.3764,631.13495,0,0,0,0,374.26242,0,27.133842,400.647,2450,46,154,0.53939229,0.33949086,0.8,0,0,1 1085,OC1C\C(=C/C=C\2/C3CCC(C(\C=C\C(C(C)C)C)C)[C@]3(CCC/2)C)\C(CC1)=C,Ergocalciferol,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,0/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,79.420891,0,0,2,3,1,0,0,0,73,1,2,29,28,77.036263,1.0552913,0,0,28,0,0,44,0,0,1,0,0,1.5619284,-2.8232358,-0.44314665,0.48214686,2.8889542,-2.7213964,-0.34292528,0.56769288,2.9955969,-2.5627382,-0.32127428,0.64515173,3.1511059,48.101109,5,0.16129032,0,75,4,31,5,5,0.16129032,71,0,21.181435,19.584677,19.137465,20.181435,13.719069,12.161736,11.903537,13.14172,6,5,0.61867744,15,0,-0.80479836,-0.33054909,0.021282019,3.1906662,-0.87517804,-0.22474729,0.054075029,3.3091965,-0.54112828,-0.16830076,0.12335946,3.4305403,23.658689,10.08,5.4375181,21.147234,8.9723091,4.8250856,6.5427418,1,1,1,1,6.6300001,-10.12308,12.361904,0,1,20,1,3,8,1,2.408,-2.408,1.657849,-1.657849,0.12654312,0.23612158,153.55389,34.76263,0,0,10.324173,0,0,71.819046,169.47635,0,0,0,0,7.7675405,0.95958996,0.55631208,0.017349737,0.040410019,0.44368792,0.023060283,429.61194,249.06294,7.7675405,18.091713,198.6407,10.324173,0.46666667,0.875,2.408,-2.408,0.16611296,0.28239202,0.83914304,0.19145264,0.12684095,0.16085699,0.80854738,0.034016032,375.68738,85.714043,56.787155,72.016258,361.98959,15.229101,8,0,3,0.16611296,0.28239202,0,7.6409998,25.385227,0,6.4686494,0,22.05398,9.5567245,0,70.572739,150.94725,198.73087,12.56418,0,25.385227,22.05398,16.025373,0,221.51997,0,198.73087,20.23,0.3796615,5.9541965,3.6842165,9.407382,447.70364,641.1402,0,0,0,0,392.27948,0,13.566921,396.659,2428,48,152,0.33398804,0.18698542,0.7,0,2,0 1086,OC1Cc2c(cccc2)C1NC(=O)C(Cc1ccccc1)CC(O)CN1CCN(CC1C(=O)NC(C)(C)C)Cc1cccnc1,Indinavir,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,0,Ekins,A ,1,Rodgers,1,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers Chen,Positive,1,103.40727,0,0,4,6,7,0,18,0,92,4,11,45,34,133.37508,1.4497292,0,0,36,0,0,47,0,5,4,0,0,1.2249173,-2.7976294,-0.53054804,0.59534371,2.7490835,-2.9410267,-0.49158138,0.62205869,2.6729517,-2.5276997,-0.39769787,0.71120787,3.0067842,59.896729,11,0.22448979,18,96,2,49,6,14,0.2857143,76,0,31.976116,26.601723,22.54916,24.700096,21.552666,16.010616,11.69156,14.290391,5,5,0.70238298,19,0,-0.84934473,-0.35007864,0.072657369,3.1351497,-1.162928,-0.29775578,0.1020412,3.1128488,-0.52946585,-0.20915863,0.16059606,3.3734286,36.284882,17.088007,10.742699,28.727474,13.453216,8.423955,8.5883751,9,4,1,1,2.7639999,-4.7059999,17.660614,0,1,28,0,5,14,4,8.4259996,-8.4259996,3.7803376,-3.7803376,0.063444734,0.10329806,219.05481,85.467377,3.1459606,17.238026,46.547409,0,0,94.734718,122.54904,0,0,0,32.816418,15.808863,0.85067731,0.41720212,0.07629139,0.14932267,0.58279788,0.073031276,542.18994,265.90903,48.625278,95.172691,371.45358,46.547409,0.47368422,0.89999998,8.4259996,-8.4259996,0.067529075,0.096131027,0.69487679,0.30165464,0.07629139,0.30512318,0.69834536,0.2288318,442.88849,192.26338,48.625278,194.47412,445.09924,145.84883,10,0,5,0.067529075,0.096131027,1,3.22874,86.791954,33.551723,64.6437,73.758316,17.153095,37.736813,0,228.50374,22.850374,118.41763,17.438299,47.724434,73.804611,40.432297,33.643536,0,303.54852,84.275879,99.978043,118.03,0.27953976,6.6147099,4.0111308,10.725893,637.36261,873.88641,32.816418,0,0,11.365152,492.99966,25.899061,71.315414,613.80298,7788,68,236,0.11141327,0.80610889,0.5,3,4,1 1087,OC1[C@H]2[C@H]([C@@H]3CCC(C(=O)C)[C@]3(C1)C)CC(C1=CC(=O)CC[C@@]12C)C,Medrysone,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,62.463375,0,0,2,2,3,0,0,0,57,1,4,25,20,69.61235,1.2212692,0,0,22,0,0,32,0,0,3,0,0,1.6961876,-2.9483476,-0.4853543,0.39591658,2.9715047,-2.9070556,-0.43344432,0.39328995,3.0286274,-2.6979196,-0.32216191,0.59119242,3.2218604,36.898624,1,0.035714287,0,60,3,28,4,1,0.035714287,57,0,18.145901,16.047802,14.784093,15.1459,11.681211,10.116425,9.4499779,9.9491606,8,3,0.68798304,11,0,-0.801907,-0.37025335,-0.00051786011,3.3788745,-0.88363165,-0.30586573,-0.007462204,3.444078,-0.53947181,-0.22213528,0.12939103,3.6042833,18.367348,6,2.5121107,16.487238,5.3604708,2.2364309,3.5351744,3,1,1,0,2.6559999,-4.5592599,9.7654781,0,1,20,1,4,1,0,2.2320001,-2.2320001,1.5368476,-1.5368476,0.13650602,0.25471407,132.39751,13.4357,8.458519,8.458519,10.324173,0,0,74.509148,58.451572,0,0,0,27.133842,7.7675405,0.86734903,0.49235588,0.10236915,0.13265096,0.50764412,0.030281803,295.71097,167.86211,34.901382,45.225555,173.07442,10.324173,0.45454547,0.83333331,2.2320001,-2.2320001,0.22177419,0.30465949,0.79686522,0.14479184,0.10884701,0.20313478,0.85520816,0.094287761,271.68045,49.364826,37.109921,69.256065,291.57169,32.146141,6,1,4,0.22177419,0.30465949,0,3.9403,25.385227,11.375222,54.193081,0,22.05398,3.185575,0,17.643185,113.21043,133.30406,9.6817799,47.724434,25.385227,22.05398,9.6542244,0,130.85362,11.375222,133.30406,54.369999,0.43513325,5.8073549,3.0730064,9.0296698,340.93652,500.73181,27.133842,0,0,0,250.00302,16.917038,40.700764,344.495,1261,54,148,0.66265309,0.090242043,0.5,1,0,0 1088,OC=1C(=O)C=CN(C)C=1C,Deferiprone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,21.025137,1,1,0,0,2,0,0,0,19,1,3,10,6,30.529814,1.6068323,0,0,7,0,0,9,0,1,2,0,0,2.5645421,-2.4571955,-0.47189608,0.44255042,2.3960562,-2.4627645,-0.39370042,0.462134,2.4292724,-2.1630769,-0.28355396,0.61433345,2.6871181,12.776863,0,0,0,19,3,10,2,0,0,16,0,7.7236147,5.957376,4.6547008,5.1462646,4.6258979,2.9787588,1.6220084,2.1522653,0,0,0.74491674,5,0,-0.82223409,-0.38847947,-0.010764326,2.1399562,-0.89108157,-0.28657961,0.0047307052,2.167798,-0.48984692,-0.18516146,0.14499448,2.405973,8.1000004,2.9387755,1.550173,6.1425581,2.1515236,1.1024008,1.3215859,3,1,1,0,0.398,-0.49399999,3.7462924,0,1,6,1,1,0,0,1.8890001,-1.89,0.93858534,-0.93858534,0.23172864,0.37871024,32.291866,8.5307722,8.458519,0,18.782692,0,0,70.987183,0,0,0,0,13.566921,7.7675405,0.74987042,0.57562339,0.13301989,0.25012955,0.42437658,0.11710966,120.26834,92.321648,21.334461,40.117153,68.06385,18.782692,0.40000001,0.66666669,1.8890001,-1.89,0.28639492,0.30158731,0.60497773,0.35561091,0.13301989,0.39502227,0.64438909,0.26200238,97.029655,57.034832,21.334461,63.355843,103.35067,42.021381,3,0,1,0.28639492,0.30158731,1,0.80409998,0,8.8119249,23.862217,25.385227,0,40.897362,0,34.85754,0,33.326015,3.7238801,23.862217,3.1243138,25.385227,8.0001755,0,34.85754,5.6876111,66.223206,40.540001,0.72192812,4.321928,2.0399644,6.3537068,160.3855,186.80476,13.566921,0,0,0,114.57398,8.458519,27.133842,139.15399,109,14,48,0.071185634,0.0084436489,0.0,0,0,0 1089,OC=1[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C=1C(=O)NCNCCCC[C@H](N)C(O)=O)C(=O)c1c(cccc1O)[C@]3(O)C,Lymecycline,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,88.798134,0,0,3,5,13,0,6,0,81,12,25,43,24,132.00587,1.6297022,0,0,29,0,0,38,0,4,10,0,0,1.5127103,-2.7841089,-0.58051825,0.6115492,2.8361523,-2.8550127,-0.59516579,0.63031965,2.8301172,-2.5500033,-0.42815489,0.73956358,3.064862,48.013866,10,0.2173913,6,84,6,46,10,11,0.23913044,72,0,32.015778,24.124931,17.784092,19.024216,20.077051,13.950228,8.995471,10.484617,6,0,0.79478246,20,0,-0.85178053,-0.42403656,0.10677848,3.1966422,-1.3635216,-0.38477975,0.080104202,3.1869521,-0.52703077,-0.24058464,0.18429357,3.4327536,35.846882,14.005554,6.459054,29.482239,11.462646,5.2679248,7.8591738,14,10,0,3,-2.7297299,-2.25037,15.07577,0,1,21,0,4,10,3,10.146,-10.146,4.8921413,-4.8921413,0.056527175,0.078412086,91.781647,81.417061,28.065578,17.077532,70.403557,27.65803,0,118.98476,33.211121,0,0,0,54.404575,53.393253,0.64285141,0.451067,0.18702006,0.35714859,0.54893303,0.17012851,370.53769,259.99371,107.79783,205.85941,316.40341,98.061584,0.5,1,10.146,-10.146,0.064951703,0.097575396,0.42324668,0.28781661,0.18702006,0.57675332,0.71218342,0.38973325,243.95816,165.89665,107.79783,332.43893,410.50046,224.64111,10,0,4,0.064951703,0.097575396,0.86046511,-0.1427,145.07437,27.503784,79.550583,112.60601,39.054958,82.652382,0,52.929554,75.473625,38.569443,15.09381,95.448868,79.279991,120.99877,36.43652,32.897186,128.40317,60.8298,99.120392,242.98,0.28536221,6.523562,4.0304832,10.539252,576.39709,758.24646,13.566921,0,0,5.6825762,280.19223,69.365585,164.77686,602.64099,6640,90,234,0.056640588,0.75280315,0.5,0,0,0 1090,OCC,Ethanol,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,8.3227577,1,1,0,0,1,0,0,0,9,1,2,3,2,11.01955,1.2243944,0,0,2,0,0,6,0,0,1,0,0,1.6329932,-2.3613851,-0.23031633,0.29641473,2.3196595,-2.3782039,-0.20443316,0.27721819,2.3375793,-2.1351309,-0.13424273,0.36044881,2.5375211,6.5592418,0,0,0,8,0,2,4,0,0,8,0,2.7071068,2.1543205,1.7071068,1.7071068,1.4142135,1.0233345,0.70710677,0.70710677,0,0,0.64634067,2,0,-0.80301636,-0.23622845,0.00418645,1.5843509,-0.8735171,-0.17786309,-0.024753533,1.6047966,-0.51971358,-0.13065805,0.051119875,1.773644,3,2,0,3,2,0,2,1,1,1,0,-0.063000001,0.28479001,1.3310919,0,1,0,1,0,0,0,0.68000001,-0.68000001,0.43710268,-0.43710268,0.47902578,0.90431249,27.747452,8.5307722,0,0,10.324173,0,0,18.747677,0,0,0,0,0,7.7675405,0.75256699,0.36263791,0.1062335,0.24743304,0.63736212,0.14119953,55.025902,26.515219,7.7675405,18.091713,46.602394,10.324173,0.5,1,0.68000001,-0.68000001,0.58823532,1,0.5480842,0.1062335,0.1062335,0.45191583,0.89376652,0.34568232,40.074608,7.7675405,7.7675405,33.043007,65.350075,25.275465,1,0,0,0.58823532,1,1,-0.0014,25.385227,0,0,20.926258,0,0,0,0,0,33.326015,1.27598,0,25.385227,0,0,0,0,20.926258,33.326015,20.23,0.99107605,2,0.91829586,2.5,73.117615,71.276649,0,0,0,0,51.466923,0,13.566921,46.069,4,0,6,0.29661363,0.00050812186,0.0,0,0,1 1091,OCC(C(=O)N(Cc1ccncc1)CC)c1ccccc1,Tropicamide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,47.05986,1,0,0,1,3,0,12,0,41,1,4,21,16,59.734203,1.4569317,0,0,17,0,0,20,0,2,2,0,0,1.9074993,-2.5912745,-0.62647849,0.68238515,2.5678194,-2.6347761,-0.53807992,0.67060149,2.5539806,-2.3145509,-0.48897979,0.83707219,2.8297133,26.122141,7,0.31818181,12,42,1,22,5,7,0.31818181,29,0,15.07914,12.144712,10.394823,11.794683,10.25755,7.0937715,5.2009592,6.8232632,1,1,0.69534391,11,0,-0.84776765,-0.38577929,0.080027185,2.5907967,-0.93772763,-0.29520616,0.11429973,2.6386769,-0.51729929,-0.21605732,0.19305076,2.8512118,17.355371,9.2091837,5,12.573779,6.5550823,3.5108061,3.9248645,4,1,1,0,1.55,-1.9954799,8.475008,0,1,12,1,2,6,0,3.8670001,-3.868,1.7505748,-1.7505748,0.13333215,0.22502559,85.468796,70.401314,0,0,23.273705,0,0,47.674564,61.274521,0,0,0,19.249496,7.7675405,0.84040254,0.43148789,0.08573845,0.15959744,0.56851208,0.073858999,264.81918,135.96613,27.017036,50.290741,179.14381,23.273705,0.45454547,0.83333331,3.8670001,-3.868,0.14714248,0.17580144,0.70922309,0.37199223,0.08573845,0.29077688,0.62800777,0.20503843,223.48325,117.21844,27.017036,91.626686,197.89149,64.60965,6,0,2,0.14714248,0.17580144,1,2.4726,25.385227,25.168627,23.862217,39.365837,6.37115,0,4.4107962,157.931,0,51.765594,8.1801796,23.862217,45.295071,0,10.781946,0,176.37057,44.624619,33.326015,53.43,0.46827638,5.4594316,3.1984248,8.5032272,315.10992,408.94727,19.249496,0,0,0,249.95003,12.949531,32.816418,284.35901,956,30,100,0.13736966,0.083262108,0.0,0,0,0 1092,OCC(CO)(CO)CO,Pentaerythritol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,20.009516,0,0,2,3,4,0,0,0,21,4,8,9,5,29.609476,1.4099751,0,0,5,0,0,12,0,0,4,0,0,3.8246841,-2.6650753,-0.77494973,0.7970885,2.7004328,-2.7944803,-0.93311262,0.59000206,2.569597,-2.4539759,-0.63865978,0.89207786,2.9019611,13.118484,4,0.5,0,20,0,8,6,4,0.5,20,0,7.3284273,5.1172814,3.3284271,3.3284271,4.2426405,2.6791246,1.4142135,1.4142135,0,0,0.80024886,4,0,-0.79539567,-0.4629223,0.23713379,2.3058772,-0.89926851,-0.61995995,-0.0023672376,2.2029085,-0.52802771,-0.29938909,0.27216741,2.4926109,9,3.9200001,2,9,3.9200001,2,3.9200001,4,4,1,0,-2.313,1.26873,3.1404569,0,1,0,1,0,4,0,2.72,-2.72,1.5769166,-1.5769166,0.1328053,0.25,0,93.928261,0,0,41.296692,0,0,0,0,0,0,0,0,31.070162,0.56482875,0.18683749,0.18683749,0.43517125,0.81316251,0.24833377,93.928261,31.070162,31.070162,72.366852,135.22495,41.296692,0.5,1,2.72,-2.72,0.14705883,0.25,0.20519598,0.18683749,0.18683749,0.79480404,0.81316251,0.60796654,34.123089,31.070162,31.070162,132.17203,135.22495,101.10186,2,0,0,0.14705883,0.25,1,-2.0580001,101.54091,0,0,83.705032,0,0,0,0,0,0,3.07762,0,101.54091,0,0,0,0,83.705032,0,80.919998,0.71696228,4,1.9546859,6.0383105,166.2951,170.13083,0,0,0,0,88.233894,0,54.267685,136.147,88,12,36,0.27862057,0.00082317239,0.0,0,0,0 1093,OCC(N)(CO)CO,Tromethamine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/4,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,17.880724,0,0,2,2,4,0,0,0,19,4,8,8,4,29.901987,1.5737888,0,0,4,0,0,11,0,1,3,0,0,3.5832126,-2.6365457,-0.77304864,0.79810512,2.647083,-2.9008939,-0.93311262,0.59000206,2.428731,-2.4053211,-0.63865978,0.89207786,2.8642838,11.365277,3,0.42857143,0,18,0,7,6,3,0.42857143,18,0,6.6213202,4.5403113,2.6213202,2.6213202,3.6819806,2.2980187,1.0606601,1.0606601,0,0,0.79773051,4,0,-0.81447655,-0.45856905,0.23819821,2.2006435,-1.3635757,-0.61995995,-0.0023672376,2.0379021,-0.51942134,-0.29938909,0.27216741,2.3985374,8,3.1111112,2.2222223,8,3.1111112,2.2222223,3.1111112,4,5,1,0,-2.5209999,1.32572,2.8183696,0,1,0,1,0,3,0,3.03,-3.03,1.4983699,-1.4983699,0.13980381,0.26231122,0,70.446198,17.238026,0,30.972517,0,0,0,0,0,0,0,0,29.953741,0.59002715,0.20155874,0.20155874,0.40997282,0.79844129,0.20841409,87.684219,29.953741,29.953741,60.926258,118.65674,30.972517,0.5,1,3.03,-3.03,0.1320132,0.32673267,0.17221071,0.20155874,0.20155874,0.82778931,0.79844129,0.62623054,25.592316,29.953741,29.953741,123.01817,118.65674,93.064423,2,0,0,0.1320132,0.32673267,1,-2.3392,109.05286,0,0,62.778774,0,0,0,0,0,0,2.81758,0,76.155678,0,0,32.897186,0,62.778774,0,86.709999,0.75787848,3.8073549,1.8978899,5.6750941,148.61047,151.85078,0,0,0,0,66.175423,0,58.443253,121.13599,64,9,32,0.2106178,0.00068137638,0.0,0,0,0 1094,OCC(NC(=O)C1C=C2C(N(C1)C)Cc1c3c2cccc3[nH]c1)C,Ergonovine Maleate,0,Zhu LD,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/3,Zhu LiuZ_Pfizer Ekins,Negative,0,53.680241,0,0,1,1,3,0,9,0,47,3,6,24,18,69.558243,1.4799626,0,0,19,0,0,23,0,3,2,0,0,1.4989132,-2.7168601,-0.52666861,0.60401303,2.6749396,-2.8148408,-0.47918522,0.62975532,2.6505582,-2.432086,-0.40552539,0.72976446,2.9587429,29.40176,3,0.11111111,10,50,2,27,5,4,0.14814815,38,0,16.84457,14.042798,11.740123,12.853006,11.579719,8.5070419,5.8876991,7.251585,3,3,0.71813351,11,0,-0.8628124,-0.36794999,0.081850365,2.8584452,-1.1627083,-0.32894602,0.10362628,2.9008389,-0.52068383,-0.21423893,0.16171648,3.141453,17.415638,6.9575,3.1283472,13.421304,5.2966375,2.3606687,2.9619908,5,3,1,0,1.398,-2.44807,9.2951984,0,1,19,1,4,3,0,4.3280001,-4.3299999,2.0070782,-2.0070782,0.1142562,0.195806,92.057495,53.339767,0,17.238026,23.273705,0,0,69.568199,36.764713,0,0,0,13.566921,8.0413227,0.85699564,0.40765044,0.068848915,0.14300439,0.59234953,0.074155465,268.9682,127.94115,21.608244,44.881947,185.909,23.273705,0.45454547,0.83333331,4.3280001,-4.3299999,0.1314695,0.18706697,0.52634043,0.31337729,0.16081615,0.47365957,0.68662268,0.31284344,165.19202,98.353516,50.472172,148.65813,215.49664,98.185959,6,0,4,0.1314695,0.18706697,1,1.53457,43.395977,8.3830976,48.611683,39.365837,10.781946,51.765594,0,95.689774,0,33.326015,9.4578199,23.862217,28.509541,39.207077,14.335087,7.9026761,106.6555,44.624619,66.223206,68.360001,0.44886449,5.7548876,3.2370927,8.8851557,313.85016,453.13577,13.566921,0,0,11.365152,236.14922,12.949531,38.498993,325.41199,1263,43,134,0.39715165,0.24406765,0.1,0,0,0 1095,OCC(NC(=O)C1C=C2C(N(C1)C)Cc1c3c2cccc3[nH]c1)CC,Methylergometrine,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/4,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,56.773827,0,0,1,2,3,0,9,0,50,3,6,25,19,72.902954,1.4580591,0,0,20,0,0,25,0,3,2,0,0,1.4812689,-2.7192636,-0.52346158,0.59869206,2.6784592,-2.8196652,-0.46608052,0.6247828,2.6519701,-2.436471,-0.39880487,0.72574967,2.960634,31.588175,4,0.14285715,10,53,2,28,6,5,0.17857143,41,0,17.551678,14.749905,12.447229,13.560114,12.117723,9.0450468,6.425704,7.7895899,3,3,0.71077031,11,0,-0.86281186,-0.36795133,0.076598532,2.8821695,-1.1628367,-0.32474422,0.10058574,2.9221745,-0.52514124,-0.21219267,0.16039443,3.1620252,18.367348,7.5526471,3.3369722,14.313777,5.8204226,2.5501361,3.3324895,5,3,1,0,2.0120001,-2.6498401,9.7705879,0,1,19,1,4,4,0,4.3280001,-4.3299999,2.06089,-2.06089,0.11127675,0.1906888,97.442307,56.485729,0,17.238026,23.273705,0,0,59.521839,55.51239,0,0,0,13.566921,8.0413227,0.86443865,0.4127146,0.065265484,0.13556133,0.5872854,0.070295841,286.20029,136.64247,21.608244,44.881947,194.43977,23.273705,0.45454547,0.83333331,4.3280001,-4.3299999,0.1314695,0.18706697,0.55099332,0.29706672,0.15244603,0.44900665,0.70293331,0.29656065,182.4241,98.353516,50.472172,148.65813,232.72873,98.185959,6,0,4,0.1314695,0.18706697,1,1.92467,43.395977,8.3830976,48.611683,39.365837,10.781946,51.765594,0,95.689774,18.868406,33.326015,9.9195204,23.862217,28.509541,39.207077,14.335087,7.9026761,125.5239,44.624619,66.223206,68.360001,0.43513325,5.8073549,3.2934494,9.0022612,331.08224,477.56497,13.566921,0,0,11.365152,251.95772,12.949531,38.498993,339.439,1430,45,138,0.26740488,0.24222223,0.3,0,0,0 1096,OCC(NC(=O)C1C=C2C(N(C1)C)Cc1c3c2cccc3n(c1)C)CC,Methysergide,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,1/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,59.867413,0,0,1,2,3,0,9,0,53,2,5,26,20,76.204269,1.4378164,0,0,21,0,0,27,0,3,2,0,0,1.4959584,-2.719269,-0.49127808,0.54222089,2.678885,-2.8196707,-0.42651343,0.56211394,2.6548636,-2.436492,-0.35431165,0.68674028,2.9614949,35.094589,4,0.13793103,10,56,2,29,6,5,0.1724138,44,0,18.421921,15.697119,13.447229,14.560114,12.528407,9.4353905,6.425704,7.7895899,3,3,0.70186466,12,0,-0.87334436,-0.36252758,0.042954192,2.9168358,-1.1628373,-0.3173894,0.030885199,2.9646261,-0.52514762,-0.19286713,0.1451091,3.1985068,19.322235,7.7879934,3.4464099,15.213118,6.0692272,2.6661587,3.5512259,5,2,1,0,2.402,-2.5438499,10.221498,0,1,19,1,4,4,0,4.329,-4.3299999,2.0495272,-2.0495272,0.11189369,0.191746,133.47716,56.485729,0,8.6190128,23.273705,0,0,59.521839,55.51239,0,0,0,13.566921,7.9044313,0.87513977,0.38091621,0.059915397,0.12486022,0.61908382,0.064944826,313.61612,136.50558,21.471352,44.745056,221.85561,23.273705,0.5,1,4.329,-4.3299999,0.13143913,0.18706697,0.54437643,0.27445358,0.14084163,0.4556236,0.72554642,0.31478196,195.08337,98.353516,50.472172,163.2778,260.00766,112.80563,6,0,4,0.13143913,0.18706697,1,2.29427,43.395977,10.28219,31.826153,39.365837,10.781946,51.765594,0,95.689774,18.868406,66.223206,10.40965,23.862217,30.408632,22.421547,14.335087,7.9026761,125.5239,44.624619,99.120392,57.5,0.42228913,5.8579812,3.3423417,9.1158981,358.36118,503.60992,13.566921,0,0,5.6825762,285.85718,12.949531,32.816418,353.466,1586,48,144,0.19352318,0.32943556,0.3,0,0,0 1097,OCC(NCCNC(CC)CO)CC,Ethambutol,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,NA ,,Rodgers,1,1,Chen,3/4,Zhu LiuR LiuZ_SIDER Rodgers(NA) Chen,Positive,1,37.407032,0,0,2,3,4,0,0,0,38,4,8,14,10,52.162865,1.372707,0,0,10,0,0,24,0,2,2,0,0,3.3484664,-2.7110312,-0.46362078,0.54823703,2.6365352,-2.8804841,-0.46454817,0.54662269,2.5889726,-2.4421217,-0.37341502,0.63318497,2.8961549,27.556969,9,0.69230771,0,37,0,13,11,9,0.69230771,37,0,10.811555,9.2917681,7.3973413,7.3973413,6.7779169,5.4641194,3.5472066,3.5472066,2,2,0.66377407,9,0,-0.84320521,-0.3282479,0.071272932,2.527071,-1.1548886,-0.33372509,-0.00034179451,2.4785125,-0.5272212,-0.20441866,0.13347197,2.7485874,14,9.5510206,7.04,14,9.5510206,7.04,9.5510206,4,4,1,0,0.27200001,0.2227,5.8219957,0,1,0,1,0,9,0,3.1600001,-3.1600001,1.6108739,-1.6108739,0.13003059,0.2442611,100.92274,46.96413,17.238026,0,20.648346,0,0,17.402626,37.495354,0,0,0,0,15.808863,0.85785562,0.27568161,0.061637778,0.1421444,0.72431839,0.080506623,220.02289,70.706841,15.808863,36.457207,185.77325,20.648346,0.44444445,0.80000001,3.1600001,-3.1600001,0.12658228,0.28481013,0.54665333,0.061637778,0.061637778,0.45334664,0.93836224,0.39170888,140.2057,15.808863,15.808863,116.27439,240.67123,100.46553,5,0,0,0.12658228,0.28481013,1,-0.29260001,86.791954,0,7.9639373,78.731674,0,0,0,0,37.736813,66.652031,5.8334999,0,50.770454,36.0215,7.9639373,0,37.736813,78.731674,66.652031,64.519997,0.56466961,4.7004399,3.0840483,7.2647061,256.4801,307.80652,0,0,0,0,188.54895,0,38.498993,204.314,383,15,54,0.33179024,0.0017357023,0.0,0,0,1 1098,OCC([C@@H](O)C(=O)NCCCO)(C)C,Dexpanthenol,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,32.817066,0,0,2,3,4,0,0,0,33,4,8,14,8,49.22506,1.4916685,0,0,9,0,0,19,0,1,4,0,0,3.9266148,-2.6812944,-0.53833461,0.51383114,2.7049913,-2.7875831,-0.56116885,0.42034814,2.6698575,-2.455533,-0.3749252,0.62536514,2.9251528,22.388933,6,0.46153846,0,32,1,13,6,7,0.53846157,31,0,11.190234,8.6556664,6.4057775,6.4831276,6.4527245,4.6292357,2.9309037,2.9755619,1,0,0.74154794,9,0,-0.838893,-0.40200067,0.092539415,2.506676,-1.1628236,-0.41916788,-0.0071831807,2.4519241,-0.53152221,-0.23868327,0.16596316,2.7138691,14,6.4775085,4.8888888,12.569362,5.7638392,4.3205791,5.1748414,5,4,1,0,-0.903,0.03743,5.247685,0,1,0,1,0,6,0,3.3399999,-3.3399999,1.9171518,-1.9171518,0.13050473,0.20600754,70.797478,36.278225,4.9049287,8.6190128,30.972517,12.949531,0,8.701313,37.495354,0,0,0,13.566921,23.439512,0.67331296,0.3358691,0.14938526,0.32668704,0.66413093,0.17730179,166.79631,83.203102,37.006432,80.928482,164.5217,43.92205,0.44444445,0.80000001,3.3399999,-3.3399999,0.17035928,0.21856287,0.44475749,0.14938526,0.14938526,0.55524248,0.85061473,0.40585724,110.17746,37.006432,37.006432,137.54733,210.71835,100.5409,5,0,0,0.17035928,0.21856287,1,-1.1356,94.166428,5.2587838,30.330866,60.292095,0,0,0,0,18.868406,66.652031,5.1586099,23.862217,76.155678,18.01075,6.4686494,0,18.868406,65.55088,66.652031,89.790001,0.56466961,4.7004399,2.9178686,7.2878594,247.72479,276.79126,13.566921,0,0,5.6825762,147.50037,12.949531,59.95026,205.254,338,18,60,0.28124523,0.022028973,0.0,0,0,0 1099,OCC1CC(n2c3nc(nc(NC4CC4)c3nc2)N)C=C1,Abacavir sulfate,1,Zhu Calibration,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/6,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,44.044273,0,0,1,2,4,0,9,0,39,3,7,21,10,62.259293,1.5963922,0,0,14,0,0,18,0,6,1,0,0,1.4380018,-2.5572333,-0.65175307,0.69816345,2.7511678,-2.5346649,-0.61096126,0.68627834,2.7988126,-2.3193786,-0.47713333,0.84311146,3.0135536,25.617725,4,0.16666667,10,42,1,24,4,4,0.16666667,31,0,14.396976,11.605947,8.2925291,8.9911995,10.241515,7.3010569,4.0412416,4.5244045,2,2,0.76508832,11,0,-0.82664275,-0.42169598,0.1123732,2.6160929,-1.3352119,-0.334335,0.14603694,2.6895773,-0.5263527,-0.23968126,0.2229235,2.887711,14.583333,5.8938775,2.6988754,10.810469,4.2982244,1.9435591,2.2126582,7,4,1,0,0.40906,-2.7590401,7.7036643,1,1,18,1,4,4,0,4.9780002,-4.9770002,2.1102996,-2.1102996,0.099237069,0.18690684,37.269047,60.66111,48.012539,11.190562,26.005747,0,0,26.103939,24.509808,0,5.6825762,11.365152,6.7880106,7.7675405,0.80431402,0.30983666,0.097682737,0.19568595,0.69016331,0.098003224,213.42958,82.217026,25.920702,51.926449,183.13901,26.005747,0.45454547,0.83333331,4.9780002,-4.9770002,0.14463641,0.18083182,0.4574714,0.27704558,0.21146339,0.54252863,0.72295445,0.33106521,121.39279,73.515717,56.113087,143.96324,191.84032,87.850151,6,0,4,0.14463641,0.18083182,0.66666669,1.1878,58.282413,70.266434,3.9819686,20.926258,4.4107962,0,0,55.931343,60.587185,4.2270131,7.9860902,0,77.640907,4.4107962,7.9639373,26.09721,141.5743,20.926258,0,101.88,0.49641782,5.5849624,3.1634064,8.4918346,265.35605,374.25613,17.047728,0,0,23.425066,123.40814,62.853218,54.039715,286.33899,910,31,118,0.24169727,0.16555589,0.0,0,0,1 1100,OCC=C,Allyl alcohol,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,10.082758,1,1,0,0,1,0,0,0,10,1,2,4,3,12.954618,1.2954619,0,0,3,0,0,6,0,0,1,0,0,2.0979197,-2.2418518,-0.60879755,0.68654513,2.1893039,-2.284627,-0.57595748,0.57345867,2.1841428,-1.9817137,-0.49203098,0.78903878,2.4434195,6.5592418,1,0.33333334,0,9,1,3,4,1,0.33333334,8,0,3.4142137,2.4387774,1.9915638,2.4142137,1.9142135,1.1327244,0.81649661,1.2071068,0,0,0.64674091,3,0,-0.79350179,-0.36923093,0.11657773,1.5856189,-0.87293148,-0.28173715,-0.00031185264,1.6306678,-0.49279186,-0.21142849,0.21153726,1.8295391,4,3,4,3.1198249,2.0739059,2.2404239,1.6175559,1,1,1,0,0.25799999,0.11577,1.7564926,0,1,1,1,0,1,0,1.268,-1.268,0.55755621,-0.55755621,0.3763254,0.70129371,0,36.278225,0,0,10.324173,0,0,0,12.254904,22.301268,0,0,0,7.7675405,0.79655343,0.47594249,0.087348253,0.20344658,0.52405751,0.11609833,70.834396,42.323711,7.7675405,18.091713,46.602394,10.324173,0.33333334,0.5,1.268,-1.268,0.32965299,0.53627759,0.23982754,0.47594249,0.47594249,0.76017249,0.52405751,0.28422996,21.326929,42.323711,42.323711,67.599174,46.602394,25.275465,2,0,0,0.32965299,0.53627759,1,0.1647,25.385227,0,0,20.926258,0,0,0,17.643185,0,32.100792,1.7282799,0,25.385227,0,0,0,17.643185,20.926258,32.100792,20.23,0.95443398,2.5849626,1.4591479,3.4464393,88.926109,89.804123,0,0,0,0,67.275421,0,13.566921,58.079998,10,1,10,0.43045789,0.00072621892,0.0,0,0,1 1101,OCCCCCCCCCCCCCCCCCCCCCC,Docosanol,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,70.194481,0,0,2,3,1,0,0,0,69,1,2,23,22,69.296844,1.004302,0,0,22,0,0,46,0,0,1,0,0,2.9219623,-2.7550571,-0.21552536,0.28398031,2.6835105,-2.5837171,-0.12090676,0.27622572,2.8577099,-2.5004914,-0.12170192,0.34986192,2.939368,50.287521,20,0.90909094,0,68,0,22,24,20,0.90909094,68,0,16.849243,16.296455,15.849242,15.849242,11.414213,11.023335,10.707107,10.707107,0,0,0.58337599,22,0,-0.80542201,-0.22421698,-0.026097281,2.7779825,-0.87370729,-0.11328989,-0.024761425,2.9299252,-0.53611153,-0.11413056,0.042681839,2.9914544,23,22,22,23,22,22,22,1,1,1,1,8.9490004,-9.7061596,10.564898,0,1,0,0,0,20,2,0.68000001,-0.68000001,1.4990515,-1.4990515,0.13968515,0.2635043,198.36288,8.5307722,0,0,10.324173,0,0,8.701313,184.07263,0,0,0,0,7.7675405,0.95669347,0.48004073,0.018593337,0.043306544,0.51995927,0.024713207,399.6676,200.54149,7.7675405,18.091713,217.21783,10.324173,0.5,1,0.68000001,-0.68000001,0.58823532,1,0.92090422,0.018593337,0.018593337,0.079095796,0.98140669,0.060502458,384.71631,7.7675405,7.7675405,33.043007,409.99179,25.275465,11,0,0,0.58823532,1,1,7.8006001,25.385227,0,0,20.926258,0,0,0,0,377.3681,33.326015,10.50998,0,25.385227,0,0,0,377.3681,20.926258,33.326015,20.23,0.41327167,5.4594316,4.210659,8.6569805,417.75931,559.86017,0,0,0,0,367.63681,0,13.566921,326.60898,2024,20,86,0.65526897,0.0079530524,0.1,1,2,0 1102,OCCN,Ethanolamine,0,Zhu LD,,,,,,,,,,,,,,,,,,,-1,0,Chen,0/2,Zhu Chen,Negative,0,10.089551,1,1,0,0,2,0,0,0,11,2,4,4,2,16.402264,1.4911149,0,0,2,0,0,7,0,1,1,0,0,1.9747449,-2.4435847,-0.44885939,0.54572862,2.3835685,-2.6981754,-0.48795205,0.45935303,2.2146091,-2.191601,-0.35758513,0.59865052,2.6201627,6.9924488,1,0.33333334,0,10,0,3,5,1,0.33333334,10,0,3.4142137,2.4387774,1.4142135,1.4142135,1.9142135,1.2244761,0.5,0.5,0,0,0.7107088,3,0,-0.83288938,-0.30959904,0.11646914,1.7138067,-1.3631978,-0.35794705,0.035996772,1.5924672,-0.51453227,-0.19961992,0.14522265,1.9199679,4,3,4,4,3,4,3,2,3,1,0,-1.3200001,0.92063999,1.6273741,0,1,0,1,0,1,0,1.67,-1.67,0.72165,-0.72165,0.29023823,0.54564148,21.723097,23.482065,17.238026,0,10.324173,0,0,0,0,0,0,0,0,14.418659,0.71620643,0.16537811,0.16537811,0.28379357,0.83462191,0.11841546,62.443188,14.418659,14.418659,24.742832,72.767357,10.324173,0.33333334,0.5,1.67,-1.67,0.23952095,0.59281439,0.19569129,0.16537811,0.16537811,0.80430871,0.83462191,0.63893062,17.061544,14.418659,14.418659,70.124474,72.767357,55.705818,2,0,0,0.23952095,0.59281439,1,-1.0626,58.282413,0,0,39.365837,0,0,0,0,0,0,1.61402,0,25.385227,0,0,32.897186,0,39.365837,0,46.25,0.95443398,2.5849626,1.4591479,3.4464393,87.18602,85.947998,0,0,0,0,42.357979,0,31.30941,61.084,10,1,10,0.21508798,0.00048052904,0.0,0,0,0 1103,OCCN(CCO)CCO,Trolamine,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,24.067896,0,0,1,2,4,0,0,0,25,3,7,10,6,37.228382,1.4891354,0,0,6,0,0,15,0,1,3,0,0,3.2950821,-2.6644523,-0.71243757,0.76894522,2.5885866,-2.7964797,-0.82795662,0.58252585,2.4570432,-2.3996332,-0.59645456,0.85582459,2.8413413,18.378105,6,0.66666669,0,24,0,9,8,6,0.66666669,24,0,7.8199911,6.0314951,4.2426405,4.2426405,4.846065,3.3973665,1.5,1.5,0,0,0.73153621,6,0,-0.8437984,-0.41955104,0.20715921,2.2997561,-0.96824735,-0.54266286,-0.0014731194,2.2050788,-0.52067935,-0.28077897,0.25105235,2.5143125,10,7.1111112,5.5308642,10,7.1111112,5.5308642,7.1111112,4,3,1,0,-1.915,1.11919,3.8303118,0,1,0,1,0,6,0,2.8499999,-2.8499999,1.4770864,-1.4770864,0.14179987,0.26657015,65.169289,70.446198,0,0,30.972517,0,0,0,0,0,0,0,0,23.30262,0.71417683,0.12271602,0.12271602,0.28582317,0.87728399,0.16310714,135.61548,23.30262,23.30262,54.275139,166.588,30.972517,0.5,1,2.8499999,-2.8499999,0.14035088,0.28421053,0.26954797,0.12271602,0.12271602,0.73045206,0.87728399,0.60773599,51.184631,23.30262,23.30262,138.70599,166.588,115.40337,3,0,0,0.14035088,0.28421053,1,-1.7347,76.155678,3.1243138,0,118.09751,0,0,0,0,0,0,3.7697401,0,79.279991,0,0,0,0,118.09751,0,63.93,0.68007702,4.1699252,2.5055873,6.3043132,189.89062,203.94069,0,0,0,0,127.07394,0,40.700764,149.19,138,9,36,0.42103103,0.0016666822,0.0,0,0,0 1104,OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO,Dipyridamole,,,1,Fourches,,,,LiuZ_PLOS_SIDER,2,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,80.919724,0,0,3,5,8,0,10,0,76,4,12,36,20,119.92627,1.5779772,0,0,24,0,0,40,0,8,4,0,0,1.6447829,-2.7415445,-0.71211189,0.76911181,2.6741292,-2.7468333,-0.71634483,0.58252585,2.7341735,-2.4690738,-0.56960458,0.85582459,2.9481721,56.92828,12,0.30769232,11,79,0,39,8,12,0.30769232,68,0,25.329851,21.094484,15.727922,16.192024,17.693733,13.228015,6.75,7,0,0,0.73969865,13,0,-0.81953233,-0.41872731,0.16471931,3.0106184,-0.99308884,-0.42861959,-0.0014731194,3.0385282,-0.52304476,-0.24274038,0.25105235,3.2763433,28.994083,14.963017,7.3587961,24.037697,12.335377,6.0425811,8.2365017,12,4,0,2,-0.24141,-3.2398601,13.535554,0,1,23,0,4,16,3,8.552,-8.552,3.6571543,-3.6571543,0.057271544,0.10766113,224.96941,93.928261,35.780228,0,72.659836,0,0,34.805252,17.402626,0,0,22.730305,0,31.070162,0.7628926,0.1987609,0.10087346,0.23710741,0.80123913,0.13623394,406.88577,106.00835,53.800465,126.4603,427.33774,72.659836,0.46153846,0.85714287,8.552,-8.552,0.084190831,0.097988777,0.3857941,0.10087346,0.10087346,0.6142059,0.89912653,0.51333243,205.76178,53.800465,53.800465,327.58429,479.54562,273.78384,7,0,4,0.084190831,0.097988777,1,-0.0176,114.03816,67.14212,0,231.22166,0,0,0,4.2882738,113.21043,8.4540262,14.00252,0,168.68303,12.497255,0,12.7423,113.21043,231.22166,0,145.44,0.3281796,6.2854023,3.453459,10.117884,533.34607,682.21838,22.730305,0,0,0,358.88,53.744274,76.997986,504.63599,3652,60,182,0.31480986,0.061897226,0.6,2,2,0 1105,OCCN1CCN(CC1)CCCN1c2c(C=Cc3c1cccc3)cccc2,Opipramol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,63.918999,0,0,2,3,3,0,12,0,56,1,4,27,23,75.533615,1.3488145,0,0,23,0,0,29,0,3,1,0,0,1.3094674,-2.7986293,-0.62688017,0.65752381,2.6940062,-2.9128425,-0.53561485,0.6904397,2.6132715,-2.5146625,-0.46107972,0.81890374,2.9694738,37.643002,6,0.2,12,59,1,30,4,6,0.2,46,0,18.47648,15.926318,14.137464,15.74443,13.347668,10.042419,7.0653839,9.1161566,0,0,0.67178667,14,0,-0.85833335,-0.39182287,0.062615126,2.8405626,-0.96576583,-0.30102518,0.14022782,2.9112513,-0.52268869,-0.19973983,0.18758793,3.1207151,20.280001,10.15625,5.1358023,16.019741,7.9452105,3.9888227,4.7140822,4,1,1,0,3.4030001,-3.6817801,10.992234,0,1,23,1,4,8,0,4.4250002,-4.4250002,1.8139627,-1.8139627,0.1154658,0.21706463,173.99155,66.135925,0,0,10.324173,0,0,37.628201,98.03923,0,0,0,0,7.7675405,0.95406872,0.36415294,0.019720243,0.045931268,0.63584703,0.026211027,375.79492,143.43497,7.7675405,18.091713,250.45164,10.324173,0.5,1,4.4250002,-4.4250002,0.09039548,0.18305084,0.68166149,0.33084795,0.019720243,0.31833851,0.66915208,0.29861826,268.49734,130.31657,7.7675405,125.38928,263.57004,117.62174,7,0,4,0.09039548,0.18305084,1,3.3085001,28.509541,6.2486277,0,150.00331,6.37115,0,0,141.14548,54.154774,5.513495,11.34008,0,31.633854,3.1243138,6.37115,5.513495,160.01389,185.28967,0,29.950001,0.41024774,5.9068904,3.5957673,9.198678,393.88663,541.10181,0,0,0,0,355.86465,0,13.566921,363.505,1980,45,140,0.43482646,0.5591011,0.6,0,0,0 1106,OCCO,Ethylene glycol,1,Zhu LD,,,,,,,,,,,,,,1,Ekins,,,,,,,2/2,Zhu Ekins,Positive,1,9.1247578,1,1,0,0,2,0,0,0,10,2,4,4,2,13.709506,1.3709506,0,0,2,0,0,6,0,0,2,0,0,1.9747449,-2.3786757,-0.65052992,0.73472339,2.3682199,-2.5199423,-0.77192611,0.5608682,2.2227862,-2.1603873,-0.55022359,0.80959857,2.5690897,6.5592418,1,0.33333334,0,9,0,3,5,1,0.33333334,9,0,3.4142137,2.3086407,1.4142135,1.4142135,1.9142135,1.1324556,0.5,0.5,0,0,0.77780557,3,0,-0.79919016,-0.38546661,0.19574647,1.6552707,-0.92227626,-0.52242559,-0.0022522327,1.5435183,-0.51986909,-0.26009667,0.22996436,1.8353372,4,3,4,4,3,4,3,2,2,1,0,-1.098,0.81454003,1.4794291,0,1,0,1,0,1,0,1.36,-1.36,0.78550696,-0.78550696,0.26669875,0.5,0,46.96413,0,0,20.648346,0,0,0,0,0,0,0,0,15.535081,0.56482875,0.18683749,0.18683749,0.43517125,0.81316251,0.24833377,46.96413,15.535081,15.535081,36.183426,67.612473,20.648346,0.33333334,0.5,1.36,-1.36,0.29411766,0.5,0.20519598,0.18683749,0.18683749,0.79480404,0.81316251,0.60796654,17.061544,15.535081,15.535081,66.086014,67.612473,50.55093,2,0,0,0.29411766,0.5,1,-1.029,50.770454,0,0,41.852516,0,0,0,0,0,0,1.41716,0,50.770454,0,0,0,0,41.852516,0,40.459999,0.95443398,2.5849626,1.4591479,3.4464393,83.147552,79.798866,0,0,0,0,44.116947,0,27.133842,62.067997,10,1,10,0.34729445,0.00066628435,0.0,0,0,1 1107,OCCn1c(ncc1[N+](=O)[O-])C,Metronidazole,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,-1,0,Chen,5/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Positive,1,22.267138,1,1,0,0,2,0,5,0,21,1,3,12,5,38.689793,1.842371,0,0,6,0,0,9,0,3,3,0,0,2.5374942,-2.3971839,-0.48840684,0.45640722,2.4767914,-2.4428318,-0.3830623,0.47415069,2.4631681,-2.1900504,-0.19380529,0.71143359,2.674372,14.394863,3,0.25,5,21,1,12,4,3,0.25,15,0,9.1378279,6.5969148,3.9915638,4.276021,5.6639023,3.438905,1.2886752,1.4855986,0,0,0.85384852,6,0,-0.80682451,-0.43625206,0.0057309913,2.2441392,-0.87183589,-0.30271247,0.020717666,2.2429399,-0.51409519,-0.15961942,0.21981287,2.4393017,10.083333,4.296875,2.25,7.484386,3.09323,1.5809426,1.9292438,6,1,1,0,0.0089999996,-0.77434999,4.0806985,1,1,5,1,1,3,0,2.358,-2.3570001,1.5881796,-1.5881796,0.18957438,0.24688764,31.543835,45.205162,4.2653861,16.745916,21.514736,0,11.190562,0,4.0280342,5.6825762,0,0,0,41.698589,0.59090602,0.28266257,0.22927085,0.40909401,0.71733743,0.17982315,107.47091,51.409199,41.698589,74.403885,130.46559,32.705299,0.5,1,2.358,-2.3570001,0.40712467,0.28850234,0.50583041,0.32204422,0.26051527,0.49416956,0.67795581,0.23365428,91.997803,58.571728,47.381165,89.876991,123.30307,42.495823,3,1,1,0.40712467,0.28850234,1,0.35842001,25.385227,25.770239,0,71.861267,2.3279202,0,0,17.214357,0,54.093513,4.09092,7.0856161,44.069847,50.935009,2.3279202,2.3279202,35.653934,20.926258,33.326015,83.870003,0.65002245,4.5849624,2.4121423,6.8762913,181.8748,200.45241,5.6825762,0,0,0,96.093971,56.312172,19.249496,171.15599,193,15,56,0.17170246,0.016044317,0.0,0,0,1 1108,OC[C@H](O)C,Propylene Glycol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,12.218344,1,1,0,0,2,0,0,0,13,2,4,5,3,17.350828,1.3346791,0,0,3,0,0,8,0,0,2,0,0,2.5395389,-2.4994161,-0.47544527,0.60839319,2.4935732,-2.5990858,-0.57227945,0.4758231,2.4260721,-2.2787199,-0.39932597,0.66776508,2.7032907,8.745656,1,0.25,0,12,0,4,5,1,0.25,12,0,4.2844572,3.1788843,2.284457,2.284457,2.2700555,1.5600252,0.98559856,0.98559856,1,0,0.7300818,3,0,-0.7988084,-0.32177269,0.11451183,1.8746544,-0.92257667,-0.41017962,-0.0087453928,1.8260105,-0.52565068,-0.2149085,0.15761356,2.0624852,5,2.25,4,5,2.25,4,2.25,2,2,1,0,-0.63599998,0.48732999,1.914418,0,1,0,1,0,1,0,1.36,-1.36,0.81906581,-0.81906581,0.25622258,0.47917682,12.796158,32.652378,0,0,20.648346,0,0,18.747677,0,0,0,0,0,15.535081,0.63953424,0.34153098,0.15476327,0.36046579,0.65846902,0.20570253,64.196213,34.282757,15.535081,36.183426,66.096886,20.648346,0.33333334,0.5,1.36,-1.36,0.29411766,0.5,0.44172296,0.15476327,0.15476327,0.55827701,0.84523672,0.40351376,44.339993,15.535081,15.535081,56.039646,84.844559,40.504566,2,0,0,0.29411766,0.5,1,-0.64050001,50.770454,0,6.4686494,20.926258,0,0,0,0,0,33.326015,1.87666,0,50.770454,0,6.4686494,0,0,20.926258,33.326015,40.459999,0.90438145,3,1.5219281,4.1971598,100.37964,104.22804,0,0,0,0,59.925442,0,27.133842,76.095001,18,2,16,0.31582618,0.001404302,0.0,0,0,0 1109,OC\C=C(\C=C\C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C,Vitamin A,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,56.005791,0,0,1,2,1,0,0,0,51,1,2,21,20,55.648411,1.0911454,0,0,20,0,0,30,0,0,1,0,0,2.2434211,-2.7535243,-0.1718549,0.21257238,2.6964064,-2.6118655,-0.05231807,0.2820158,2.8409042,-2.4876893,-0.035183538,0.37420321,2.9671443,32.796211,5,0.23809524,0,51,5,21,4,5,0.23809524,46,0,15.880469,14.239742,13.792529,14.880469,9.8642092,7.8749585,7.5587306,9.1571026,0,0,0.6126191,13,0,-0.79235643,-0.30934069,-0.063751973,2.7222819,-0.87303907,-0.19357376,-0.024743795,2.8702264,-0.52744871,-0.10348685,0.049202722,2.9830685,19.047619,9.2091837,6.7429762,15.621073,7.4726057,5.4268918,5.5585771,1,1,1,1,4.4299998,-7.3990502,9.1380434,0,1,10,1,1,6,1,2.408,-2.408,1.3248094,-1.3248094,0.15837976,0.29512462,89.573105,49.074383,0,0,10.324173,0,0,84.555511,117.6504,0,0,0,0,7.7675405,0.94959754,0.58497369,0.021639911,0.050402451,0.41502631,0.028762538,340.85339,209.97345,7.7675405,18.091713,148.97166,10.324173,0.46153846,0.85714287,2.408,-2.408,0.17358804,0.28239202,0.86764979,0.2511,0.061934214,0.13235018,0.7489,0.070415966,311.43866,90.131119,22.230984,47.506451,268.814,25.275465,7,0,1,0.17358804,0.28239202,1,5.5103002,25.385227,0,0,20.926258,0,12.7423,0,105.85911,56.605217,166.63008,9.3211803,0,25.385227,0,12.7423,0,162.46432,20.926258,166.63008,20.23,0.45371634,5.3923173,3.4958758,8.4476404,358.9451,467.59723,0,0,0,0,320.21133,0,13.566921,286.45898,1114,28,98,0.23624925,0.053481054,0.7,4,4,1 1110,OCc1ccccc1,Benzyl Alcohol,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,18.456345,1,1,0,0,1,0,6,0,16,1,2,8,7,20.348516,1.2717823,0,0,7,0,0,8,0,0,1,0,0,2.1889248,-2.2986736,-0.64900392,0.69763994,2.2558029,-2.1678491,-0.53807992,0.68828928,2.4025686,-2.019145,-0.49986199,0.85431087,2.540606,8.745656,1,0.125,6,16,0,8,3,1,0.125,10,0,5.8199911,4.5410719,4.0938582,4.8199911,3.9318516,2.5804648,2.2642369,3.2247448,0,0,0.66826785,5,0,-0.78898138,-0.38949409,0.079447642,1.9876819,-0.77981281,-0.26386139,0.13864018,2.1390769,-0.49487352,-0.21605732,0.19305076,2.2759962,6.125,3.1111112,1.8,4.3645353,2.0924079,1.1498824,1.1415485,1,1,1,0,1.3839999,-1.1559,3.3845012,0,1,6,1,1,1,0,1.574,-1.574,0.70999521,-0.70999521,0.29556116,0.54988587,0,44.808994,0,0,10.324173,0,0,2.2085397,61.274521,0,0,0,0,7.7675405,0.85685098,0.56376386,0.061459951,0.14314902,0.43623614,0.081689075,108.29205,71.250603,7.7675405,18.091713,55.133167,10.324173,0.40000001,0.66666669,1.574,-1.574,0.26937738,0.43202034,0.73855025,0.56376386,0.061459951,0.26144975,0.43623614,0.19998981,93.340759,71.250603,7.7675405,33.043007,55.133167,25.275465,3,0,1,0.26937738,0.43202034,1,1.4453,25.385227,0,0,0,3.185575,0,0,88.215919,0,20.926258,3.2569799,0,25.385227,0,3.185575,0,109.14218,0,0,20.23,0.8112781,4,2.0596514,5.6422834,126.38377,161.82135,0,0,0,0,103.30949,0,13.566921,108.14,64,7,34,0.25566551,0.010640197,0.0,0,0,0 1111,OCc1cccnc1,Nicotinyl Alcohol,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,17.129551,1,1,0,0,2,0,6,0,15,1,3,8,6,23.442099,1.5628066,0,0,6,0,0,7,0,1,1,0,0,2.1889248,-2.2752831,-0.65247583,0.70949054,2.2522228,-2.1692784,-0.61549526,0.65966713,2.3742003,-2.0107024,-0.5193119,0.83395809,2.5180774,8.9724493,1,0.125,6,15,0,8,3,1,0.125,9,0,5.8199911,4.4109349,3.5165079,4.112884,3.9318516,2.4301958,1.5975703,2.2247448,0,0,0.71444201,5,0,-0.7875725,-0.39001843,0.13295452,1.9350539,-0.78013074,-0.30745855,0.0517186,2.0465138,-0.49486113,-0.23217012,0.2118303,2.2083156,6.125,3.1111112,1.8,4.2847099,2.0472128,1.1215943,1.096464,2,1,1,0,0.15099999,0.10224,3.241528,0,1,6,1,1,1,0,1.744,-1.744,0.75415957,-0.75415957,0.27825385,0.51761949,33.491833,40.54361,0,0,10.324173,0,0,14.463444,12.254904,0,0,0,5.6825762,7.7675405,0.80908489,0.32256553,0.10800871,0.19091509,0.6774345,0.082906388,100.75378,40.168465,13.450116,23.774288,84.359612,10.324173,0.40000001,0.66666669,1.744,-1.744,0.24311927,0.38990825,0.68902129,0.32256553,0.10800871,0.31097871,0.6774345,0.20297001,85.802498,40.168465,13.450116,38.725582,84.359612,25.275465,3,0,1,0.24311927,0.38990825,1,0.84030002,25.385227,16.78553,0,0,3.185575,0,0,69.71508,0,20.926258,3.0364799,0,42.170757,0,3.185575,0,90.641342,0,0,33.119999,0.8112781,4,2.0596514,5.6422834,124.52808,152.74577,5.6825762,0,0,0,96.483017,0,19.249496,109.128,64,7,34,0.23762316,0.0041701058,0.0,0,0,0 1112,OO,Hydrogen Peroxide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,2.9375861,1,1,0,0,2,0,0,0,4,2,4,2,0,4,1,0,0,0,0,0,2,0,0,2,0,0,1,-1.7516853,-0.53009957,0.75168526,1.5300996,-1.7723176,-0.51671821,0.78101766,1.5254183,-1.5093786,-0.46553168,0.77225852,1.7284117,0.27041399,0,0,0,3,0,1,3,0,0,3,0,2,0.89442718,0,0,1,0.2,0,0,0,0,1.1582079,1,0,-0.78084177,-0.35267091,0.2706511,0.86286157,-0.81127793,-0.35393202,0.30978724,0.8728227,-0.4947989,-0.23397584,0.24748823,1.0070465,2,0,-0,2,0,-0,0,2,2,1,0,-0.70999998,0.70262003,0.51233202,1,1,0,1,0,0,0,0.80000001,-0.80000001,0.50561088,-0.50561088,0.5,0.5,0,0,0,0,0,20.648346,0,0,0,0,0,0,24.994509,0,0,0.54761058,0.54761058,1,0.45238945,0.45238945,0,24.994509,24.994509,45.642853,20.648346,20.648346,0,0,0.80000001,-0.80000001,0.5,0.5,0,0.54761058,0.54761058,1,0.45238945,0.45238945,0,24.994509,24.994509,45.642853,20.648346,20.648346,1,1,0,0.5,0.5,1,-1.114,56.201912,0,0,0,0,0,0,0,0,0,0.44376001,0,56.201912,0,0,0,0,0,0,40.459999,1,1,-0,1,45.642853,29.367783,0,0,0,0,0,0,36.593269,34.014,1,0,2,0.32205591,0.00032674187,0.0,0,1,0 1113,O[C@@H]1CC2=CC[C@H]3[C@@H]4CC=C([C@]4(CC[C@@H]3[C@]2(CC1)C)C)c1cccnc1,Abiraterone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,64.812584,0,0,2,2,2,0,6,0,57,1,3,26,24,68.855545,1.2079921,0,0,24,0,0,31,0,1,1,0,0,1.3794118,-2.9379117,-0.51766467,0.60371047,2.9123755,-2.8513367,-0.48185489,0.63230395,3.0093324,-2.6794193,-0.40649724,0.70401901,3.1769547,35.209415,1,0.033333335,6,61,2,30,3,1,0.033333335,53,0,17.940947,16.117678,15.22325,16.233841,12.521641,10.508379,9.7337828,10.94429,6,0,0.66564304,13,0,-0.80197835,-0.35749212,0.05004666,3.2846949,-0.87574494,-0.26846045,0.10439718,3.3942671,-0.53629893,-0.20699707,0.15721391,3.5282023,18.055555,6.5187869,2.7036734,15.3384,5.4996977,2.2697718,3.2444832,2,1,1,1,3.483,-5.57022,10.528455,0,1,26,0,5,1,2,2.618,-2.619,1.4470561,-1.4470561,0.14497644,0.27053121,131.5957,34.76263,0,0,10.324173,0,0,77.581177,76.468605,0,0,0,5.6825762,7.7675405,0.93092531,0.48666024,0.039078452,0.069074675,0.51333976,0.029996224,320.40811,167.49989,13.450116,23.774288,176.68251,10.324173,0.46153846,0.85714287,2.618,-2.619,0.15278839,0.25964108,0.83904594,0.19433536,0.11670691,0.16095409,0.80566466,0.04424718,288.78485,66.88681,40.168465,55.397564,277.29559,15.229101,7,0,5,0.15278839,0.25964108,0.15384616,5.3986001,25.385227,16.78553,6.4686494,0,16.417963,3.185575,0,108.18703,132.07884,66.652031,10.53068,0,42.170757,13.232388,12.839799,3.185575,237.08029,0,66.652031,33.119999,0.43230852,5.9068904,3.3139417,9.1079512,344.1824,525.08325,5.6825762,0,0,0,295.0191,0,19.249496,349.51801,1524,53,154,0.5296517,0.16238342,0.5,1,0,1 1114,O[C@@H]1C[C@H]2[C@H](C\C(\C2)=C\CCCC(O)=O)[C@H]1\C=C\[C@@H](O)[C@@H](CC#CC)C,Iloprost,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,63.265377,0,0,4,5,4,0,0,0,58,4,8,26,21,73.655403,1.2699207,0,0,22,0,0,32,0,0,4,0,0,1.7251149,-2.626019,-0.51578051,0.50540292,2.8665893,-2.6153862,-0.47622123,0.45967904,2.9309809,-2.3827596,-0.31105745,0.6332373,3.1183999,35.940624,9,0.33333334,0,59,3,27,5,9,0.33333334,55,1,19.104084,15.895789,14.1459,15.104083,12.417923,9.7571907,8.8130617,10.108521,6,0,0.68445915,17,0,-0.80167574,-0.39000776,0.052162021,2.9409106,-0.88654107,-0.31239006,0.085903101,3.0171175,-0.54205495,-0.22852619,0.20113948,3.1747591,22.29081,11.111111,6.8429751,19.126415,9.4723263,5.8067765,6.9681401,4,3,1,0,2.6659999,-3.12888,10.317027,0,1,12,1,2,9,0,4.1199999,-4.1199999,2.1551468,-2.1551468,0.12045453,0.18151413,119.77189,31.136787,0,0,30.972517,14.708499,0,62.254242,57.720928,31.616989,0,0,13.566921,23.30262,0.78561157,0.48944557,0.095752262,0.21438842,0.51055443,0.11863615,302.50085,188.4617,36.869541,82.55056,196.58969,45.681019,0.47058824,0.8888889,4.1199999,-4.1199999,0.15995146,0.16504854,0.65891916,0.27907905,0.19696797,0.34108087,0.72092092,0.1441129,253.71773,107.45979,75.842796,131.33366,277.59161,55.490875,9,0,2,0.15995146,0.16504854,0,3.5413079,50.770454,7.7454643,36.799515,59.446373,17.643185,3.185575,0,52.929554,132.07884,66.652031,10.22754,23.862217,50.770454,43.028412,50.184021,0,185.00839,7.7454643,66.652031,77.760002,0.40176207,5.7548876,3.7887375,9.0689335,385.05139,526.68445,0,0,0,0,276.47858,14.708499,54.267685,360.49399,2018,34,126,0.40105116,0.60350394,0.3,1,0,0 1115,O[C@@]1(C(=O)COC(=O)C)[C@@]2([C@@H]([C@@H]3[C@H]([C@@]4(C(=Cc5n(ncc5C4)-c4ccccc4)C(=C3)C)C)[C@@H](O)C2)C[C@H]1C)C,Cortivazol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,87.868134,0,0,3,5,5,0,11,0,77,2,7,39,30,109.51168,1.4222295,0,0,32,0,0,38,0,2,5,0,0,1.267122,-2.8948414,-0.51185203,0.58616292,2.9744391,-2.8893187,-0.48969451,0.56295967,2.9869695,-2.6502233,-0.40073472,0.69823641,3.2125912,47.353867,4,0.090909094,11,82,4,44,5,5,0.11363637,67,0,27.905048,23.34758,20.333981,21.913485,18.413393,14.019318,11.731051,13.698179,8,0,0.72351968,18,0,-0.82270318,-0.37733239,0.05686016,3.4504094,-0.94368839,-0.29733741,0.05760704,3.4932227,-0.53862488,-0.20632125,0.15515634,3.6857674,29.088842,10.319777,4.3015108,23.502176,8.2885284,3.44017,4.994832,7,2,1,1,3.329,-5.2551098,14.809072,0,1,30,0,6,4,2,5.4569998,-5.4569998,2.8246264,-2.8246264,0.091845922,0.13858303,125.38232,81.969193,14.951293,8.458519,20.648346,14.708499,0,86.033409,107.47119,0,9.4210396,0,27.133842,18.038837,0.84339374,0.48247832,0.08784759,0.15660626,0.51752168,0.068758674,433.68698,248.09831,45.17268,80.529526,266.11816,35.356846,0.5,1,5.4569998,-5.4569998,0.12076233,0.12955837,0.74617654,0.31193626,0.13000093,0.25382346,0.68806374,0.12382253,383.69629,160.40277,66.848625,130.5202,353.81372,63.671585,9,1,6,0.12076233,0.12955837,0.35897437,4.30057,50.770454,31.872654,65.19297,20.926258,23.585506,25.239555,0,125.83021,55.379993,166.63008,14.66806,58.724319,69.21003,17.643185,18.782122,2.7567475,179.67868,52.002518,166.63008,101.65,0.31887728,6.4594316,3.7816892,10.278668,514.21649,733.44928,36.554882,0,0,0,384.80258,25.670774,63.688725,530.66498,4649,85,230,0.07807485,0.64732325,0.4,4,4,0 1116,O[C@H]([C@@H](N)C)c1ccccc1,Cathine,0,Zhu LD,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,26.410309,1,1,0,0,2,0,6,0,24,2,4,11,9,33.40406,1.3918358,0,0,9,0,0,13,0,1,1,0,0,2.3481703,-2.5780714,-0.58240712,0.64872664,2.5457091,-2.7137568,-0.51947635,0.70153016,2.5586843,-2.3229868,-0.45055065,0.78417224,2.7942989,13.551691,2,0.18181819,6,24,0,11,5,2,0.18181819,18,0,8.2675848,6.5660157,5.5414519,6.2675848,5.2152143,3.7015746,3.1100423,4.0605135,2,0,0.67099309,6,0,-0.8297596,-0.37007242,0.079556659,2.2898848,-1.3634204,-0.28322598,0.14179221,2.367784,-0.51800817,-0.21504316,0.17390031,2.5487068,9.090909,4.1326532,2.5,7.1800485,3.1784728,1.8774369,2.0746899,2,3,1,0,1.051,-1.1744699,4.5704174,0,1,6,1,1,2,0,2.5639999,-2.5639999,1.0723071,-1.0723071,0.1961184,0.35964227,20.207504,30.497244,17.238026,0,10.324173,0,0,20.956217,61.274521,0,0,0,0,14.418659,0.85854477,0.55254638,0.082431749,0.14145523,0.44745359,0.059023488,150.17351,96.649399,14.418659,24.742832,78.266945,10.324173,0.5,1,2.5639999,-2.5639999,0.16536662,0.38611543,0.71396756,0.44536558,0.082431749,0.28603244,0.55463439,0.20360069,124.8846,77.901718,14.418659,50.031746,97.014626,35.613087,3,0,1,0.16536662,0.38611543,1,1.1627001,58.282413,0,3.9819686,0,3.185575,0,0,88.215919,6.4686494,33.326015,4.5162201,0,25.385227,0,13.636193,32.897186,88.215919,0,33.326015,46.25,0.68403846,4.4594316,2.4086046,6.6027679,174.91635,225.35104,0,0,0,0,125.81754,0,31.30941,151.209,156,13,50,0.13969524,0.0081256721,0.0,0,0,0 1117,O[C@H]1C[C@H](O)C\C(=C\C=C/2\[C@@H]3CC[C@H]([C@@H](OCCC(O)(C)C)C)[C@]3(CCC\2)C)\C1=C,Maxacalcitol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,76.973305,0,0,3,4,4,0,0,0,72,3,7,30,26,87.545837,1.2159144,0,0,26,0,0,42,0,0,4,0,0,1.5604447,-2.8205709,-0.39099276,0.48024085,2.8946879,-2.7550945,-0.36540449,0.45358351,2.9866037,-2.5653844,-0.26350713,0.5986194,3.1505191,47.830692,6,0.1875,0,74,3,32,8,6,0.1875,71,0,22.104084,19.36241,17.61252,18.396976,14.009674,11.799459,10.535076,11.446726,6,0,0.66883701,15,0,-0.81647539,-0.31484658,-0.019658228,3.1735969,-0.87889057,-0.29826277,-0.010003834,3.2637804,-0.53876799,-0.15957303,0.11142819,3.4052825,24.638672,9.8680553,5.8800001,22.724497,9.0750866,5.3964286,6.8742256,4,3,1,0,4.0929999,-5.68332,11.984417,0,1,19,1,3,9,1,3.7520001,-3.7520001,2.3194921,-2.3194921,0.090637088,0.16872971,136.66289,68.05455,0,0,30.972517,0,0,121.56931,67.767296,0,0,0,0,25.806377,0.87405777,0.47721219,0.057241552,0.1259422,0.52278781,0.068700656,394.05405,215.14297,25.806377,56.778896,235.68997,30.972517,0.46666667,0.875,3.7520001,-3.7520001,0.11140725,0.18123667,0.75388938,0.17577037,0.11160716,0.24611063,0.82422966,0.13450347,339.87814,79.243073,50.316185,110.95478,371.58987,60.638596,8,0,3,0.11140725,0.18123667,0,4.6935,76.155678,0,30.405836,20.926258,8.8215923,9.5567245,0,35.286369,150.94725,165.40485,12.10544,10.999887,76.155678,8.8215923,28.962673,0,186.23361,20.926258,165.40485,69.919998,0.37005648,6,3.71997,9.5034618,450.83295,625.88934,2.503756,0,0,0,363.60391,0,43.204517,418.61798,2677,49,160,0.082799688,0.27004555,0.6,2,2,0 1118,O[C@H]1C[C@H](O)C\C(=C\C=C/2\[C@@H]3CC[C@H]([C@@H](\C=C\[C@@H](C(C)C)C)C)[C@]3(CCC\2)C)\C1=C,Doxercalciferol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,80.222893,0,0,2,3,2,0,0,0,74,2,4,30,28,82.678619,1.1172787,0,0,28,0,0,44,0,0,2,0,0,1.5734167,-2.8232276,-0.45917702,0.51984233,2.8889594,-2.7215617,-0.39278674,0.5378468,2.9955864,-2.5627415,-0.36332023,0.63564163,3.1511085,48.101109,5,0.15625,0,76,4,32,5,5,0.15625,72,0,22.051678,19.902134,19.007708,20.051678,14.129753,12.263305,11.746907,12.975053,7,0,0.63518834,15,0,-0.80478621,-0.32340673,0.029916838,3.196445,-0.87889051,-0.26361799,0.037518054,3.3094134,-0.54112804,-0.1975209,0.12730131,3.4356639,24.638672,10.29244,5.5067639,22.109196,9.1998606,4.908639,6.7800503,2,2,1,1,5.9689999,-9.7251701,12.52772,0,1,20,1,3,8,1,3.0880001,-3.0880001,1.963326,-1.963326,0.10707952,0.19933888,153.72444,43.932945,0,0,20.648346,0,0,56.624958,167.26781,0,0,0,0,15.535081,0.92095089,0.52307248,0.033939131,0.079049096,0.47692749,0.045109965,421.55014,239.42786,15.535081,36.183426,218.30573,20.648346,0.46666667,0.875,3.0880001,-3.0880001,0.1353627,0.22020726,0.79242748,0.20422706,0.14103116,0.20757249,0.79577291,0.066541336,362.72067,93.481583,64.554695,95.012901,364.25198,30.458202,8,0,3,0.1353627,0.22020726,0,6.6118002,50.770454,0,12.937299,0,22.05398,9.5567245,0,70.572739,132.07884,198.73087,12.70316,0,50.770454,22.05398,22.494022,0,202.65158,0,198.73087,40.459999,0.37005648,6,3.7081695,9.5065269,457.73358,649.66241,0,0,0,0,384.9295,0,27.133842,412.65799,2654,51,158,0.089913324,0.21598256,0.8,0,0,0 1119,O[C@H]1[C@@H]([C@H](NC(=O)C)C(CC)CC)[C@H](NC(N)=N)C[C@@H]1C(O)=O,Peramivir,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,52.678204,0,0,3,5,5,0,0,0,51,7,12,23,12,80.084396,1.5702822,0,0,15,0,0,28,0,4,4,0,0,3.0975289,-2.7791891,-0.52498162,0.50979036,2.8741014,-2.8821335,-0.50166333,0.48727322,2.8141735,-2.5285072,-0.35322475,0.62698728,3.1025128,33.185795,7,0.30434781,0,51,3,23,6,9,0.39130434,48,0,17.731686,13.873696,10.085422,10.317472,10.721652,8.0086279,5.5025487,5.624557,5,0,0.74483335,8,0,-0.84881634,-0.39732343,0.060691074,3.0029399,-1.3710662,-0.38443106,0.066172421,2.9655085,-0.5340988,-0.23971635,0.15077776,3.2224851,21.043478,9.4746094,5.5,17.302532,7.7165871,4.4472871,5.8050652,8,7,1,1,0.55400002,-1.82892,8.572402,0,1,6,1,1,9,1,5.7189999,-5.7189999,2.8758903,-2.8758903,0.09223675,0.13581766,101.81654,17.701086,0,58.776638,33.597878,14.708499,0,8.701313,54.89798,0,0,0,39.330647,22.459982,0.68721604,0.35623091,0.17554626,0.31278396,0.64376909,0.1372377,241.89357,125.38992,61.790627,110.097,226.60065,48.306377,0.5,1,5.7189999,-5.7189999,0.11522993,0.14862739,0.48842239,0.17554626,0.17554626,0.51157761,0.82445371,0.33603135,171.92007,61.790627,61.790627,180.0705,290.19995,118.27986,4,0,1,0.11522993,0.14862739,0.26086956,-0.13943,94.303917,14.90334,62.157021,25.385227,13.232388,0,0,31.671967,56.605217,99.978043,8.5754099,47.724434,25.385227,106.31108,14.432587,32.897186,56.605217,14.90334,99.978043,148.53,0.42622864,5.523562,2.9370646,8.8172941,351.99057,440.92145,13.566921,0,0,29.107641,164.13408,43.339603,101.11781,328.41299,1102,35,110,0.060947869,0.016657818,0.0,0,0,1 1120,O[C@H]1[C@H](O)[C@](O)(C[C@H](NC(CO)CO)[C@@H]1O)CO,Voglibose,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,38.316654,0,0,2,4,8,0,0,0,39,8,16,18,10,61.021255,1.5646476,0,0,10,0,0,21,0,1,7,0,0,2.7894979,-2.8104711,-0.72870874,0.77427554,2.8541865,-3.0029755,-0.8905524,0.57195103,2.6836848,-2.5919673,-0.60204828,0.86651021,3.0588553,23.617348,5,0.27777779,0,39,0,18,6,5,0.27777779,39,0,13.922285,9.8456736,6.2151785,6.2151785,8.3903942,5.7447639,3.2205267,3.2205267,5,0,0.8346324,8,0,-0.8291285,-0.448908,0.21048808,2.8118908,-1.1556233,-0.60163504,-0.0016977483,2.673573,-0.52739388,-0.29138646,0.2501142,3.0080843,16.055555,6.43787,3.3217993,16.055555,6.43787,3.3217993,5.7424212,8,8,1,1,-4.0770001,1.70969,5.950973,0,1,6,0,1,7,2,5.6599998,-5.6599998,3.0280182,-3.0280182,0.069475658,0.12991838,15.942119,95.558632,18.428871,0,72.269211,0,0,8.701313,0,0,0,0,0,54.509674,0.52232784,0.23816371,0.20537926,0.47767216,0.76183629,0.27229291,138.63094,63.210987,54.509674,126.77888,202.19882,72.269211,0.5,1,5.6599998,-5.6599998,0.07067138,0.1590106,0.2417067,0.20537926,0.20537926,0.75829327,0.79462075,0.55291402,64.151329,54.509674,54.509674,201.25848,210.90015,146.74881,4,0,1,0.07067138,0.1590106,0.27777779,-4.4924002,195.70734,0,27.369884,62.778774,0,0,0,0,18.868406,0,5.9556298,0,177.69658,18.01075,27.369884,0,18.868406,62.778774,0,153.64,0.50325835,5.1699252,2.8528678,8.0703831,265.40982,320.23441,0,0,0,0,120.75858,0,100.65102,267.27798,581,31,88,0.05669114,0.012382217,0.0,0,0,1 1121,O[C@](CCCN1[C@H](CCC[C@@H]1C)C)(c1ccccc1)c1ncccc1,Pirmenol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,61.725788,0,0,2,3,3,0,12,0,55,1,4,25,22,70.660568,1.2847377,0,0,22,0,0,30,0,2,1,0,0,1.6053492,-2.8450575,-0.57641071,0.6616081,2.7584958,-2.8441498,-0.51982909,0.69391441,2.8075635,-2.5724072,-0.43759975,0.79491109,3.0259194,36.09621,6,0.22222222,12,57,0,27,6,6,0.22222222,45,0,17.70046,15.435135,14.093493,15.416003,12.110009,9.5621471,8.0241089,9.6268454,3,0,0.65597486,11,0,-0.85495591,-0.37544858,0.073663637,2.9064384,-0.95249504,-0.26386139,0.14054245,2.9821715,-0.52854639,-0.20672485,0.17623003,3.1472576,19.753086,9.2739229,4.8379841,16.105877,7.4932828,3.8825424,4.8274355,3,1,1,0,4.7470002,-3.52858,10.400955,0,1,18,1,3,8,1,3.4530001,-3.454,1.6510606,-1.6510606,0.12788312,0.22880103,108.34556,45.088024,0,0,10.324173,0,0,112.21128,82.230736,0,0,0,5.6825762,7.7675405,0.93603039,0.5593763,0.036190286,0.063969582,0.4406237,0.027779298,347.87561,207.89214,13.450116,23.774288,163.75775,10.324173,0.45454547,0.83333331,3.4530001,-3.454,0.16420504,0.2345107,0.88360405,0.3059274,0.036190286,0.11639593,0.6940726,0.080205642,328.39136,113.69789,13.450116,43.258533,257.952,29.808418,6,0,3,0.16420504,0.2345107,0.47999999,4.6721001,25.385227,19.909843,7.9639373,18.439579,5.9423227,0,0,158.35983,94.342026,66.652031,10.25098,0,45.295071,0,13.90626,0,252.70186,18.439579,66.652031,36.360001,0.42433795,5.7548876,3.3059752,9.0132074,371.6499,516.01825,5.6825762,0,0,0,327.23352,0,19.249496,338.495,1514,40,128,0.15735453,0.2256953,0.2,0,0,0 1122,O[C@]1(CCC2C3C(C4C(CC3)=CCCC4)CC[C@]12C)CC,Ethylestrenol,,,,,,,,,,,,,moderate hepatotoxic,1,LiuZ_OBrien,,,,,,,,,1/1,LiuZ_OBrien,Positive,1,57.339375,0,0,1,1,1,0,0,0,53,1,2,21,20,57.141224,1.0781363,0,0,20,0,0,32,0,0,1,0,0,1.6040262,-2.9396851,-0.40055561,0.45912957,2.9640315,-2.8606188,-0.37300301,0.48639789,3.0386136,-2.6832952,-0.28507325,0.57149267,3.2161348,34.982624,1,0.041666668,0,56,1,24,5,1,0.041666668,55,0,14.664926,13.905033,13.457819,13.664926,10.089265,9.5021944,9.2785873,9.5892649,6,4,0.64174604,10,0,-0.80410832,-0.34565085,-0.0079632476,3.2959387,-0.88382006,-0.29405594,0.05461688,3.3903739,-0.53831881,-0.19559863,0.09331239,3.5209527,14.583333,5,1.9262782,14.03074,4.8008609,1.8467087,3.2076015,1,1,1,1,4.6539998,-5.2886,8.6616545,0,1,20,1,4,1,1,1.244,-1.244,1.1703669,-1.1703669,0.1795868,0.33154911,127.96158,4.2653861,0,0,10.324173,0,0,87.01313,51.958797,0,0,0,0,7.7675405,0.93746179,0.50723898,0.026850302,0.062538199,0.49276102,0.035687894,271.19888,146.73947,7.7675405,18.091713,142.55113,10.324173,0.5,1,1.244,-1.244,0.3215434,0.54662377,0.88746554,0.076846547,0.076846547,0.11253444,0.92315346,0.035687894,256.73544,22.230984,22.230984,32.555157,267.05963,10.324173,5,0,4,0.3215434,0.54662377,0,5.0903001,25.385227,0,0,0,17.643185,3.185575,0,17.643185,188.68405,66.652031,8.6943798,0,25.385227,17.643185,3.185575,0,206.32724,0,66.652031,20.23,0.49641782,5.5849624,2.9638689,8.5058784,289.29062,449.51581,0,0,0,0,243.75304,0,13.566921,288.47501,812,44,124,0.17723942,0.16465832,0.5,0,2,1 1123,O[C@]1(CCC2C3C(CC[C@@]12C)[C@@]1(C(CC3)Cc2[nH]ncc2C1)C)C,Stanozolol,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,,,,2/2,Fourches LiuR,Positive,1,61.299377,0,0,2,2,3,0,5,0,56,3,6,24,21,70.973213,1.2673787,0,0,21,0,0,32,0,2,1,0,0,1.4556612,-2.9777961,-0.29527181,0.4215818,2.9804296,-2.9086568,-0.28922465,0.45329431,3.0504727,-2.7236786,-0.1591931,0.59097975,3.2329526,35.642624,0,0,5,60,0,28,4,0,0,55,0,16.742277,15.438033,14.043606,14.328063,11.35092,10.085788,9.1303759,9.4426718,7,4,0.67735326,10,0,-0.84395903,-0.31654218,-0.02763582,3.3893211,-0.89657462,-0.28071463,0.032552294,3.4666102,-0.54214454,-0.16359095,0.10487521,3.6135199,16.193878,5.0393844,2.0162666,14.720439,4.5609937,1.8191648,2.797493,3,2,1,0,4.5780001,-5.03022,9.5444002,0,1,24,1,5,0,1,1.9,-1.9,1.4447044,-1.4447044,0.14547659,0.26877323,130.39575,21.011301,0,8.6190128,10.324173,0,0,90.566727,37.495354,0,9.4210396,0,3.8753545,7.7675405,0.93124038,0.46678278,0.036443695,0.068759628,0.53321719,0.032315932,297.50919,149.12601,11.642895,21.967068,170.35023,10.324173,0.5,1,1.9,-1.9,0.21052632,0.37210527,0.85380238,0.081685796,0.07477279,0.14619763,0.91831422,0.071424842,272.76956,26.09667,23.88813,46.706673,293.37958,22.818541,5,0,5,0.21052632,0.37210527,0.16666667,4.1180401,25.385227,16.663008,16.663008,0,23.585506,37.736813,0,17.214357,113.21043,99.978043,9.4495497,0,42.048233,34.30619,5.9423227,0,168.16161,0,99.978043,48.91,0.46012789,5.8073549,3.0811262,8.893836,319.47626,484.97589,0,0,0,0,252.73506,0,32.409,328.5,1151,52,150,0.66243011,0.33191726,0.5,2,0,1 1124,O[C@]1(CC[C@H]2[C@H]3[C@@H]([C@@H]4C(CC3)=CCCC4)C(C[C@]12CC)=C)C#C,Desogestrel,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,59.525791,0,0,2,2,1,0,0,0,53,1,2,23,22,58.265572,1.0993503,0,0,22,0,0,30,0,0,1,0,0,1.681924,-2.9091363,-0.526133,0.57966238,2.9455259,-2.8328331,-0.52692837,0.56846875,3.0119691,-2.650646,-0.38190424,0.71800554,3.1954594,32.796211,1,0.03846154,0,56,2,26,3,2,0.07692308,53,1,16.242277,14.482383,14.03517,15.242276,11.060609,9.6284027,9.4047956,10.560609,6,0,0.64593506,10,0,-0.79480124,-0.37188742,0.037250955,3.2716074,-0.8883245,-0.30277187,0.059333581,3.3634944,-0.53826976,-0.21309592,0.15406843,3.5066955,16.467455,5.7715645,2.1484375,14.432992,5.0265899,1.8621715,3.1542926,1,1,1,0,3.8889999,-5.8578401,9.3919411,0,1,22,1,4,2,1,2.197,-2.197,1.3667179,-1.3667179,0.15468235,0.27508819,106.63465,12.796158,4.2653861,0,10.324173,0,0,78.311821,73.529427,25.854858,0,0,0,7.7675405,0.94337207,0.58050996,0.024312766,0.056627914,0.41949007,0.032315146,301.3923,185.46364,7.7675405,18.091713,134.02037,10.324173,0.5,1,2.197,-2.197,0.21847975,0.30951297,0.82138395,0.27670914,0.14630088,0.17861603,0.72329086,0.032315146,262.41904,88.404144,46.740791,57.064964,231.07986,10.324173,5,0,4,0.21847975,0.30951297,0,4.8697081,25.385227,0,0,17.030573,49.131367,6.37115,0,17.643185,169.81564,65.426811,9.4625797,0,25.385227,17.643185,23.401724,0,187.45883,31.488184,65.426811,20.23,0.46357921,5.7004399,2.9654303,8.7906809,319.48401,480.66907,0,0,0,0,275.37003,0,13.566921,310.48099,1004,50,134,0.22260778,0.15175767,0.6,2,1,1 1125,O[C@]1(CC[C@H]2[C@H]3[C@@H]([C@@H]4C(CC3)=CCCC4)CC[C@]12C)C#C,Lynestrenol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,54.672203,0,0,1,1,1,0,0,0,49,1,2,21,20,54.076283,1.1035976,0,0,20,0,0,28,0,0,1,0,0,1.6045887,-2.9335132,-0.54672623,0.59378529,2.95455,-2.8520811,-0.54835927,0.5817641,3.0267923,-2.6779397,-0.39201897,0.73482472,3.2034781,30.609797,0,0,0,52,1,24,3,1,0.041666668,50,1,14.664926,13.275276,12.828063,13.664926,10.089265,8.9802094,8.7566023,9.5892649,6,0,0.64983994,10,0,-0.7963382,-0.3830668,0.039069381,3.2304113,-0.88826317,-0.31306779,0.10048898,3.3213131,-0.53812963,-0.21853787,0.15742216,3.4589028,14.583333,5,1.9262782,13.127686,4.4760227,1.7170918,2.7980866,1,1,1,0,4.0050001,-5.6782699,8.5278673,0,1,21,1,4,1,0,1.6210001,-1.6210001,1.2406909,-1.2406909,0.17039445,0.30304706,106.63465,4.2653861,4.2653861,0,10.324173,0,0,78.311821,49.019615,25.854858,0,0,0,7.7675405,0.93684018,0.56190443,0.027117187,0.063159809,0.43809557,0.036042623,268.35172,160.95383,7.7675405,18.091713,125.48959,10.324173,0.5,1,1.6210001,-1.6210001,0.29611352,0.41949415,0.886347,0.22306094,0.077610381,0.113653,0.77693909,0.036042623,253.88828,63.894337,22.230984,32.555157,222.54909,10.324173,5,0,4,0.29611352,0.41949415,0,4.313508,25.385227,0,0,17.030573,49.131367,3.185575,0,17.643185,169.81564,33.326015,8.5485802,0,25.385227,17.643185,20.216148,0,187.45883,31.488184,33.326015,20.23,0.49641782,5.5849624,2.9638689,8.5058784,286.44342,437.7124,0,0,0,0,243.75304,0,13.566921,284.44299,812,44,124,0.16042292,0.095857553,0.8,0,0,0 1126,O\1C2C(C/C/1=C/CCCC(O)=O)C(\C=C\C(O)CCCCC)C(O)C2,Epoprostenol sodium,,,0,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,1/4,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,60.547375,0,0,4,5,5,0,0,0,57,4,9,25,19,74.426529,1.3057286,0,0,20,0,0,32,0,0,5,0,0,1.6848714,-2.6630521,-0.54242772,0.58463931,2.8476543,-2.5937309,-0.5277741,0.52852613,2.8462217,-2.4156728,-0.39057955,0.67660761,3.0788882,37.856625,10,0.38461539,0,58,3,26,8,10,0.38461539,55,0,18.233841,15.140901,12.982763,13.526733,12.007239,9.6280851,8.2441301,8.881341,5,5,0.70453209,17,0,-0.80201751,-0.40789354,0.086601138,2.8665867,-0.88506609,-0.3151857,0.060527027,2.9211564,-0.5364998,-0.23662987,0.19440573,3.0907006,21.301775,10.982699,6.9101725,19.219252,9.8645821,6.1858249,7.5835953,5,3,1,0,3.05,-2.5337801,9.7065029,0,1,11,1,2,10,0,3.862,-3.862,2.2392571,-2.2392571,0.11593006,0.17466131,115.50651,48.765621,0,0,30.972517,14.708499,0,34.805252,81.616325,0,0,0,13.566921,25.806377,0.76745105,0.42596233,0.10765143,0.23254894,0.57403767,0.12489751,280.6937,155.79488,39.373299,85.054314,209.95314,45.681019,0.47058824,0.8888889,3.862,-3.862,0.17063698,0.17607458,0.62669981,0.2312973,0.20817067,0.37330019,0.76870269,0.16512954,229.21422,84.596527,76.138008,136.53381,281.15149,60.395805,9,1,2,0.17063698,0.17607458,0,3.4085,50.770454,7.7454643,54.268051,25.385227,8.8215923,5.2434282,0,52.929554,169.81564,33.326015,9.5952396,34.862103,50.770454,34.206818,24.649376,0,222.74521,7.7454643,33.326015,86.989998,0.41335541,5.7004399,3.782577,8.9493513,365.74802,500.29092,2.503756,0,0,0,257.36154,14.708499,56.771439,352.47098,1847,31,120,0.23323606,0.26403776,0.0,0,0,0 1127,O\1C2N(C(C(O)=O)/C/1=C/CO)C(=O)C2,Clavulanic acid,,,1,Fourches,1,1,LiuR_2015,,,,,,,,,,,,,,,,,2/2,Fourches LiuR,Positive,1,25.191137,0,0,1,1,5,0,0,0,23,3,8,14,5,39.902958,1.7349113,0,0,8,0,0,9,0,1,5,0,0,2.0666637,-2.5804412,-0.62315184,0.66552675,2.7545083,-2.751121,-0.63614392,0.55985677,2.6171756,-2.3489447,-0.47254208,0.79287595,2.9823186,15.650863,2,0.13333334,0,24,3,15,4,2,0.13333334,21,0,10.292529,7.2126498,4.6462646,5.0080719,6.6470656,4.1639891,2.0360754,2.3914115,2,2,0.89069867,7,0,-0.82801718,-0.46707726,0.14942849,2.3610382,-1.0100213,-0.44776976,0.036035758,2.2677407,-0.55001295,-0.25303391,0.2372079,2.5843892,10.515555,3.8677685,1.648283,8.2593479,2.9761996,1.2484899,1.7558191,6,2,1,0,-1.193,-0.10298,4.4388933,0,1,9,1,2,2,0,3.7390001,-3.7390001,1.9055184,-1.9055184,0.15167385,0.20515111,8.5307722,53.438057,9.3959408,3.1459606,33.597878,14.708499,0,12.254904,0,0,0,0,27.133842,18.038837,0.48137692,0.31860903,0.25061864,0.51862305,0.681391,0.26800445,86.765633,57.427582,45.17268,93.479057,122.8171,48.306377,0.42857143,0.75,3.7390001,-3.7390001,0.17625034,0.18186681,0.26085392,0.36553699,0.31860903,0.73914605,0.63446301,0.42053705,47.017536,65.886101,57.427582,133.22716,114.35858,75.799568,4,1,2,0.17625034,0.18186681,1,-1.0956,25.385227,16.128561,68.746109,46.311485,0,5.2434282,0,17.643185,18.868406,0,4.29286,58.724319,28.509541,25.385227,15.265219,0,36.511589,33.930508,0,87.07,0.61744827,4.9068904,2.5397468,7.3342605,180.24469,223.60199,16.070677,0,0,0,68.833534,40.607563,56.771439,199.162,285,19,74,0.096825428,0.019299297,0.0,0,0,1 1128,Oc1c(C)c(CC=2NCCN=2)c(cc1C(C)(C)C)C,Oxymetazoline,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.165031,1,1,0,0,2,0,6,0,43,2,4,19,15,57.290283,1.3323323,0,0,16,0,0,24,0,2,1,0,0,2.0362136,-2.6333044,-0.17188752,0.23588923,2.5894401,-2.6171904,-0.09868174,0.28641477,2.6965852,-2.3724201,0.024462035,0.42037916,2.8610787,28.216969,2,0.1,6,44,1,20,4,3,0.15000001,37,0,14.206742,12.593098,11.19867,11.792529,8.8035488,6.9014516,5.5344572,6.4097023,0,0,0.66166002,9,0,-0.86322868,-0.31353277,-0.10738581,2.7090468,-1.1663942,-0.21269235,-0.037,2.8143377,-0.52202731,-0.10160082,0.036866952,2.9801226,15.39,5.7800002,3.3659606,12.449961,4.6167188,2.6619225,3.0251563,3,2,1,0,3.141,-3.8146601,7.8007269,0,1,11,1,2,3,0,2.7720001,-2.773,1.4132926,-1.4132926,0.15378016,0.262723,94.405197,42.977776,11.190562,8.6190128,10.324173,0,0,46.329514,68.49794,0,0,0,5.6825762,7.9044313,0.91920018,0.43393353,0.045912728,0.080799796,0.5660665,0.034887072,272.01999,128.41446,13.587008,23.91118,167.51672,10.324173,0.44444445,0.80000001,2.7720001,-2.773,0.16233766,0.29534799,0.73369914,0.11717613,0.045912728,0.26630083,0.88282388,0.2203881,217.12447,34.676071,13.587008,78.806717,261.2551,65.219711,5,0,2,0.16233766,0.29534799,0.21052632,2.8507099,43.395977,2.3279202,0,36.879158,12.7423,35.653934,0,17.643185,0,171.8735,8.0289497,0,42.170757,18.01075,17.985727,0,36.511589,39.207077,166.63008,44.619999,0.5023343,5.321928,2.9893837,8.2083855,295.93118,393.52689,5.6825762,0,0,5.6825762,236.55093,11.190562,24.932074,260.38098,681,29,100,0.17970945,0.15825728,0.1,0,0,0 1129,Oc1c(CO)c(cnc1C)CO,Vitamin B6,0,Zhu Calibration,0,Fourches,,,,,,,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,0/5,Zhu Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,24.920723,0,0,1,1,4,0,6,0,23,3,7,12,8,37.233288,1.6188387,0,0,8,0,0,11,0,1,3,0,0,2.6170022,-2.3676884,-0.61088532,0.66312599,2.3723109,-2.2562613,-0.59132522,0.58089173,2.5084975,-2.105444,-0.4126929,0.82390565,2.6349783,13.345277,2,0.16666667,6,23,0,12,3,2,0.16666667,17,0,9.1378279,6.7804184,4.9915638,5.4307213,5.7019072,3.5836499,2.2457819,2.8020952,0,0,0.77375305,6,0,-0.78810817,-0.42872486,0.11587641,2.2377346,-0.78201151,-0.35701299,-0.0013456972,2.3554318,-0.4979749,-0.22535171,0.24783219,2.4945457,10.083333,4.296875,2.0408163,8.0459042,3.3511446,1.5631479,2.2469158,4,3,1,0,-0.426,0.37977999,4.4394855,0,1,6,1,1,2,0,2.8,-2.8,1.4154644,-1.4154644,0.15358967,0.2757799,33.959152,66.387589,0,0,30.972517,0,0,18.747677,0,0,0,0,5.6825762,23.30262,0.66513824,0.26658645,0.16188133,0.33486179,0.73341352,0.17298044,119.09441,47.732876,28.985197,59.957714,131.31926,30.972517,0.5,1,2.8,-2.8,0.16071428,0.24285714,0.4981333,0.18655056,0.16188133,0.5018667,0.81344944,0.33998537,89.191833,33.402275,28.985197,89.860298,145.64986,60.875103,3,0,1,0.16071428,0.24285714,1,0.61302,76.155678,16.78553,0,0,9.1278973,0,0,17.214357,0,80.421959,4.2894402,0,92.941208,0,14.371325,0,59.066875,0,33.326015,73.580002,0.65002245,4.5849624,2.3217623,6.889935,179.05214,218.64856,5.6825762,0,0,0,113.40005,0,46.383339,169.17999,186,18,56,0.16321999,0.0040027867,0.0,0,0,0 1130,Oc1c(O)c(O)ccc1C(=O)c1cc(O)c(O)c(O)c1,Exifone,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,35.16193,0,0,2,3,7,0,12,0,30,6,13,20,12,46.230236,1.5410079,0,0,13,0,0,10,0,0,7,0,0,2.0316317,-2.2304173,-0.83878839,0.85678941,2.2848158,-2.1267498,-0.77821541,0.85217452,2.4825904,-1.9275764,-0.65075302,1.025492,2.5860188,11.89007,2,0.095238097,12,31,1,21,1,2,0.095238097,18,0,15.02458,9.9009314,6.809401,8.02458,9.324275,5.3611488,3.8153841,5.2828231,0,0,0.86783814,10,0,-0.75542027,-0.52186626,0.2229048,2.3415499,-0.77919477,-0.36494112,0.17926982,2.5139897,-0.43390426,-0.26841488,0.32904804,2.6254728,16.371881,6.405827,3.2766211,12.084268,4.6461635,2.3462009,2.8072741,7,6,1,1,1.637,-1.28599,6.5447373,0,1,12,1,2,2,1,4.362,-4.362,2.5368319,-2.5368319,0.085737534,0.14081077,2.2085397,19.270084,50.751118,8.458519,61.945034,0,0,49.019615,0,0,0,0,13.566921,46.60524,0.51507133,0.43360171,0.23894429,0.48492867,0.56639832,0.24598439,129.70787,109.19178,60.172161,122.1172,142.6333,61.945034,0.5,1,4.362,-4.362,0.10316369,0.130674,0.48148245,0.43360171,0.23894429,0.51851755,0.56639832,0.27957326,121.24936,109.19178,60.172161,130.57571,142.6333,70.403557,5,1,2,0.10316369,0.130674,1,1.1512001,152.31136,5.6876111,0,0,30.233366,0,0,70.572739,0,31.460569,6.6305299,23.862217,152.31136,0,37.831718,0,70.572739,5.6876111,0,138.45,0.48464775,5.3923173,3.0571086,8.3581305,251.82507,320.58511,13.566921,0,0,0,118.40218,8.458519,94.968445,278.216,788,35,104,0.087291151,0.0044886423,0.0,0,0,1 1131,Oc1c(O)c(O)ccc1CNNC(=O)[C@@H](N)CO,Benserazide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.911896,0,0,2,4,7,0,6,0,33,7,14,18,9,58.27784,1.7659951,0,0,10,0,0,15,0,3,5,0,0,2.2795908,-2.5069396,-0.61886328,0.70950043,2.5128937,-2.8255916,-0.65874255,0.60275871,2.5162292,-2.245645,-0.50912094,0.80235523,2.7520311,16.696104,5,0.27777779,6,33,1,18,5,6,0.33333334,26,0,13.706742,9.4207172,5.6462646,6.2925286,8.4684334,5.0892196,2.7111604,3.4663265,1,0,0.83443433,11,0,-0.86422992,-0.44096631,0.18227676,2.3439047,-1.3637893,-0.43456095,0.092243582,2.4214497,-0.50988376,-0.25000852,0.25605562,2.5999818,16.055555,7.5555553,4.5659928,12.824219,5.9489746,3.5570564,4.2383862,8,8,1,1,-1.317,0.36873001,6.1615472,0,1,6,1,1,5,1,5.3400002,-5.3400002,2.6501448,-2.6501448,0.095833316,0.14828619,23.931637,36.278225,54.378559,8.6190128,41.296692,12.949531,0,12.254904,12.254904,0,0,3.8753545,17.442276,37.721279,0.5659613,0.32010713,0.22620067,0.4340387,0.6798929,0.20783804,147.71724,83.548721,59.03891,113.28513,177.45366,54.246223,0.45454547,0.83333331,5.3400002,-5.3400002,0.10655431,0.18539326,0.31398797,0.32856888,0.22620067,0.68601203,0.67143112,0.45981136,81.951607,85.757256,59.03891,179.05077,175.24512,120.01185,6,1,1,0.10655431,0.18539326,1,-1.4898,170.21455,5.2587838,27.844185,20.926258,3.185575,0,0,35.286369,0,34.169861,6.1684999,23.862217,101.54091,35.776459,22.897827,32.897186,53.725948,26.185041,0,148.07001,0.50325835,5.1699252,3.2278631,8.0081472,261.00238,308.28787,13.566921,0,0,9.4210396,108.25862,12.949531,104.41917,257.246,693,26,84,0.04431444,0.016793907,0.0,0,0,0 1132,Oc1c([N+](=O)[O-])cc(cc1O)C(=O)c1ccc(cc1)C,Tolcapone,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,37.084724,1,1,0,0,3,0,12,0,31,2,5,20,14,50.613728,1.6327009,0,0,14,0,0,11,0,1,5,0,0,1.9817082,-2.286694,-0.64728242,0.69916117,2.3115549,-2.1730633,-0.53807992,0.80591482,2.4534445,-1.9922929,-0.49986199,0.85431087,2.5943055,14.239277,3,0.14285715,12,32,2,21,2,3,0.14285715,18,0,14.861443,10.530487,7.9641018,9.2840929,9.3967543,5.7161608,4.4760675,6.1766701,0,0,0.81607401,10,0,-0.76142019,-0.41825923,0.13448738,2.3728211,-0.81028515,-0.26386139,0.16445385,2.4945567,-0.49104086,-0.21605732,0.2387428,2.6462359,16.371881,6.8400002,3.8144045,11.392,4.6599464,2.5586371,2.6543057,6,2,1,0,3.108,-3.9979401,7.0563874,1,1,12,1,2,3,0,3.7179999,-3.7179999,1.8386073,-1.8386073,0.16517781,0.19422267,29.468142,29.62035,8.458519,16.917038,20.648346,0,6.6995511,31.002581,51.228157,0,0,0,47.497971,15.535081,0.64842677,0.56506222,0.24519253,0.35157323,0.43493778,0.1063807,166.69479,145.26379,63.033051,90.380943,111.81194,27.347897,0.5,1,3.7179999,-3.7179999,0.24394836,0.15330823,0.62591588,0.53980595,0.24519253,0.37408412,0.46019405,0.12889159,160.90779,138.77101,63.033051,96.167946,118.30472,33.134899,5,1,2,0.24394836,0.15330823,1,2.5454199,50.770454,12.773228,0,50.935009,33.418941,0,0,105.85911,0,46.569618,7.1037502,30.947832,50.770454,50.935009,20.043581,2.7567475,105.85911,5.6876111,33.326015,103.35,0.48464775,5.3923173,3.1139429,8.3531466,257.07574,334.82745,13.566921,0,0,0,158.52966,42.389568,40.700764,273.24399,809,32,102,0.52530712,0.041214421,0.0,0,0,1 1133,Oc1c([N+](=O)[O-])cc(cc1O)\C=C(\C(=O)N(CC)CC)/C#N,Entacapone,1,Zhu LD,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,,,,0,Ekins,,,,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Positive,1,41.951897,0,0,2,3,4,0,6,0,37,2,6,22,13,64.47892,1.7426735,0,0,14,0,0,15,0,3,5,0,0,2.7105737,-2.5853021,-0.38786542,0.58893764,2.5059659,-2.6513965,-0.37049004,0.46788529,2.4833877,-2.3076046,-0.24170323,0.70952606,2.7783306,21.252106,6,0.27272728,6,37,3,22,6,7,0.31818181,27,1,16.861443,12.107078,8.6462641,9.7067423,10.348973,6.4660263,4.1462646,5.2719517,0,0,0.8046,10,0,-0.85045522,-0.41825923,0.14226671,2.4318223,-0.96250021,-0.33207718,0.044072244,2.5060337,-0.51657993,-0.16350573,0.23959793,2.6877432,20.045454,9.333333,5.2631578,14.166013,6.477015,3.6044707,4.1706128,8,2,1,0,1.523,-3.0385499,7.7851639,1,1,7,1,1,6,0,4.369,-4.369,2.1844127,-2.1844127,0.13897549,0.16347657,81.293411,16.824192,30.966566,8.458519,20.648346,12.949531,6.6995511,64.213699,0,0,17.742489,0,47.497971,15.535081,0.67992228,0.44912037,0.19525191,0.32007769,0.55087966,0.12482578,219.49889,144.98924,63.033051,103.33047,177.84012,40.297428,0.5,1,4.369,-4.369,0.207599,0.15106432,0.48862889,0.36409405,0.25021127,0.51137108,0.63590592,0.26115984,157.74376,117.54025,80.775536,165.0856,205.28911,84.310066,5,1,1,0.207599,0.15106432,1,1.781384,50.770454,15.468714,23.862217,135.47527,3.185575,3.185575,0,35.286369,17.643185,79.89563,7.7944002,30.947832,84.954124,50.935009,33.459751,2.7567475,35.286369,59.781124,66.652031,130.38,0.43949699,5.4594316,3.2057149,8.6419821,322.82935,379.43076,31.30941,0,0,0,178.90309,67.180084,58.443253,305.29001,1078,35,104,0.4642961,0.081354998,0.0,0,0,1 1134,Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C,Butylated hydroxytoluene,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,43.205032,0,0,1,1,1,0,6,0,40,1,2,16,15,44.234665,1.1058667,0,0,15,0,0,24,0,0,1,0,0,2.9298363,-2.6560557,0.023804927,0.027753504,2.6111701,-2.5568435,0.123,0.123,2.7230341,-2.3916724,0.1057,0.19810699,2.8829145,26.236967,0,0,6,40,0,16,4,2,0.125,34,0,12.723615,11.601914,11.1547,11.723615,7.0317106,5.8783073,5.6547008,6.4543605,0,0,0.61680353,6,0,-0.79381323,-0.18595222,-0.13224649,2.7186193,-0.76345092,-0.090018868,-0.037,2.8547931,-0.52642059,-0.054299999,-0.050160687,2.9778836,14.0625,4.3491125,3.25,12.021921,3.6763413,2.7240686,2.7622929,1,1,1,0,4.9640002,-4.9091101,6.865664,0,1,6,1,1,2,0,1.2640001,-1.2640001,0.93379134,-0.93379134,0.23274651,0.38472539,89.573105,16.989292,0,0,10.324173,0,0,25.373297,136.99588,0,0,0,0,7.7675405,0.93696779,0.59276277,0.027062405,0.063032217,0.40723723,0.035969809,268.93158,170.1367,7.7675405,18.091713,116.88657,10.324173,0.33333334,0.5,1.2640001,-1.2640001,0.35601267,0.42088607,0.93696779,0.13553941,0.027062405,0.063032217,0.86446059,0.035969809,268.93158,38.902966,7.7675405,18.091713,248.12032,10.324173,4,0,1,0.35601267,0.42088607,0,4.29562,25.385227,0,0,0,9.5567245,0,0,35.286369,0,238.52553,7.0243802,0,25.385227,0,14.800153,0,35.286369,0,233.2821,20.23,0.54356444,5,2.5098557,7.7498035,287.02328,357.25476,0,0,0,0,252.56027,0,13.566921,220.35599,392,25,84,0.28941005,0.0076901424,0.0,0,0,1 1135,Oc1c(cccc1C(C)C)C(C)C,Propofol,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,3/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,33.924274,0,0,1,1,1,0,6,0,31,1,2,13,12,35.501884,1.1452221,0,0,12,0,0,18,0,0,1,0,0,2.6282084,-2.5656872,-0.35760164,0.48118311,2.5215297,-2.4014781,-0.29330131,0.44190437,2.6915472,-2.3018684,-0.21904299,0.59740454,2.794178,19.677727,2,0.15384616,6,31,0,13,4,2,0.15384616,25,0,10.008072,8.8339653,8.3867512,9.0080719,6.036581,4.8543749,4.6307683,5.4592309,0,0,0.6278013,6,0,-0.78530598,-0.31050372,0.027316008,2.4777522,-0.76212394,-0.19434766,-0.015624896,2.6472328,-0.52217674,-0.14928514,0.13392663,2.7424016,11.076923,4.4814816,2.4793389,9.1026993,3.6170094,1.9706492,2.5326576,1,1,1,0,3.8800001,-3.4047501,5.5979009,0,1,6,1,1,2,0,1.27,-1.27,0.83414561,-0.83414561,0.26054966,0.43070641,59.715405,21.254677,0,0,10.324173,0,0,4.4170794,111.75542,0,0,0,0,7.7675405,0.9159441,0.57583779,0.036088768,0.084055901,0.42416221,0.047967136,197.14258,123.94004,7.7675405,18.091713,91.29425,10.324173,0.5,1,1.27,-1.27,0.35433072,0.41889763,0.9159441,0.22742347,0.036088768,0.084055901,0.77257651,0.047967136,197.14258,48.949333,7.7675405,18.091713,166.28496,10.324173,3,0,1,0.35433072,0.41889763,0,3.6389999,25.385227,0,0,0,6.37115,0,8.8215923,52.929554,0,138.54749,5.62848,0,25.385227,0,20.436171,0,52.929554,0,133.30406,20.23,0.6193822,4.7004399,2.440851,7.1213942,215.2343,283.96722,0,0,0,0,182.35196,0,13.566921,178.27499,234,19,62,0.31714067,0.0044277031,0.0,0,0,0 1136,Oc1c(cccc1N)C(O)=O,Aminosalycilate,,,,,,,,,,,,,severe hepatotoxic,1,LiuZ_OBrien,,,,,,,,,1/1,LiuZ_OBrien,Positive,1,20.493551,0,0,1,1,3,0,6,0,18,4,7,11,6,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.5577297,-2.2291605,-0.63913494,0.68528575,2.2242002,-2.3263941,-0.5542081,0.72331846,2.3746362,-1.90009,-0.46465665,0.82275087,2.5376325,7.950449,1,0.090909094,6,18,1,11,2,1,0.090909094,11,0,8.4307213,5.6120768,3.7320509,4.4307213,5.1258979,2.9340298,1.9940169,2.8164966,0,0,0.82246053,5,0,-0.80354857,-0.48203984,0.15861785,2.0613813,-1.3342149,-0.31829911,0.18106349,2.1943436,-0.42515123,-0.23330988,0.26555884,2.3540168,9.090909,3.5999999,1.9753087,6.1692924,2.3357639,1.2304688,1.3100009,4,4,1,0,0.59899998,-0.71320999,3.8693159,0,1,6,1,1,1,0,3.102,-3.102,1.3916872,-1.3916872,0.21109964,0.25688797,6.6995511,15.004698,25.696545,0,20.648346,14.708499,0,24.509808,12.254904,0,0,0,13.566921,22.186199,0.54203993,0.46702698,0.23025608,0.45796007,0.53297305,0.22770399,84.165504,72.51783,35.75312,71.109962,82.757637,35.356846,0.40000001,0.66666669,3.102,-3.102,0.20438427,0.29013538,0.43102416,0.46702698,0.23025608,0.56897587,0.53297305,0.33871976,66.927483,72.51783,35.75312,88.347992,82.757637,52.594872,3,0,1,0.20438427,0.29013538,1,0.67259997,58.282413,7.7454643,0,25.385227,27.047791,0,0,52.929554,0,8.0001755,3.94785,23.862217,25.385227,25.385227,8.4290028,2.7567475,85.826744,7.7454643,0,83.550003,0.68403846,4.4594316,2.2090006,6.6298118,155.27547,186.19373,0,0,0,17.742489,64.792091,14.708499,58.443253,153.13699,146,15,52,0.1119392,0.0051137507,0.0,0,0,1 1137,Oc1c-2c(CC3N(CCc4c3c-2ccc4)C)ccc1O,Apomorphine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Fourches LiuR LiuZ_SIDER,Negative,0,43.95948,1,1,0,0,3,0,12,0,37,2,5,20,17,51.776039,1.3993524,0,0,17,0,0,17,0,1,2,0,0,1.67405,-2.717521,-0.60633588,0.66616988,2.6446657,-2.711611,-0.51281917,0.72584248,2.7208765,-2.4280727,-0.4478561,0.81986791,2.9345198,20.56452,0,0,12,40,0,23,2,0,0,28,0,13.853006,11.427063,10.085422,11.275657,9.6647034,7.0275846,5.5587306,7.1910715,1,1,0.7164188,8,0,-0.85111302,-0.43047345,0.0869973,2.7769635,-0.92760342,-0.28638041,0.13668463,2.9060259,-0.51395923,-0.21006842,0.20920841,3.0643167,13.648394,5.0253062,2.0369823,10.602254,3.8478136,1.5432782,2.0397749,3,2,1,0,3.2260001,-3.32655,7.731041,0,1,20,1,4,0,0,3.056,-3.056,1.4081347,-1.4081347,0.15441918,0.25371185,56.935299,25.592316,16.917038,0,20.648346,0,0,61.730377,49.019615,0,0,0,0,15.535081,0.85313863,0.51256621,0.063053824,0.14686139,0.48743379,0.083807558,210.19464,126.28507,15.535081,36.183426,120.093,20.648346,0.5,1,3.056,-3.056,0.14725131,0.26505235,0.69250345,0.3386471,0.063053824,0.30749652,0.66135293,0.24444269,170.61768,83.435219,15.535081,75.760399,162.94286,60.225319,4,0,4,0.14725131,0.26505235,0,2.9453399,50.770454,3.1243138,0,18.439579,9.5567245,70.633995,0,94.587074,3.9819686,10.486856,7.8097601,0,53.894768,0,24.025549,6.37115,125.95274,18.439579,32.897186,43.700001,0.51481563,5.523562,2.7479463,8.3957071,246.37807,373.14487,0,0,0,0,199.51772,0,27.133842,267.328,680,40,116,0.26757467,0.068465307,0.0,0,0,0 1138,Oc1c2NC(=O)C=Cc2c(cc1)[C@H](O)[C@@H](NC(C)C)CC,Procaterol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.435448,0,0,2,3,4,0,6,0,43,4,8,21,15,64.467003,1.4992325,0,0,16,0,0,22,0,2,3,0,0,2.0766733,-2.7066288,-0.50412422,0.57165897,2.6478798,-2.7918406,-0.44647479,0.58243138,2.6659498,-2.4408214,-0.34572703,0.70520234,2.9071031,26.328554,5,0.22727273,6,44,2,22,7,5,0.22727273,36,0,15.568549,12.551234,10.248559,11.154336,9.9347591,7.2267113,5.4634314,6.5697155,2,0,0.7184332,10,0,-0.84336871,-0.3887189,0.073384747,2.7040842,-1.152961,-0.31501919,0.12711185,2.780704,-0.52451098,-0.21300292,0.16856197,2.9665213,17.355371,7.5130072,4.0500002,13.767032,5.8856325,3.1423767,3.8584614,5,4,1,0,2.3080001,-2.5746,8.1181889,0,1,11,1,2,5,0,3.987,-3.987,1.9789263,-1.9789263,0.12594344,0.19485857,76.205383,41.389931,8.6190128,8.6190128,33.597878,0,0,72.915016,31.002581,0,0,0,13.566921,15.808863,0.7912876,0.44177169,0.09735959,0.20871238,0.55822831,0.11135279,238.75093,133.29338,29.375784,62.97366,168.43121,33.597878,0.5,1,3.987,-3.987,0.15450214,0.22573364,0.69704646,0.26714408,0.09735959,0.30295354,0.73285592,0.20559396,210.31606,80.603935,29.375784,91.408539,221.12065,62.032753,5,0,2,0.15450214,0.22573364,0.42857143,2.263,68.781204,23.269535,31.826153,0,6.37115,0,0,52.929554,42.98024,107.97822,8.3191996,23.862217,50.770454,18.01075,26.047165,20.767498,71.797958,22.901968,99.978043,81.589996,0.46827638,5.4594316,3.0855384,8.5121412,301.72461,404.16144,13.566921,0,0,5.6825762,208.70059,12.949531,52.065914,290.36301,896,34,106,0.26309276,0.13193479,0.0,0,0,0 1139,Oc1c2c(C(=O)c3c(C2=O)c(NCCNCCO)ccc3NCCNCCO)c(O)cc1,Mitoxantrone,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,5/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,66.602203,0,0,3,5,8,0,12,0,60,8,16,32,20,98.190224,1.6365038,0,0,22,0,0,28,0,4,6,0,0,1.7283894,-2.6030478,-0.70524973,0.74691701,2.5209372,-2.7896121,-0.67326242,0.67481601,2.495271,-2.3191199,-0.55654764,0.86931974,2.8084784,35.165794,12,0.35294119,12,62,2,34,8,12,0.35294119,48,0,23.087212,17.571606,12.966255,14.258784,15.506437,10.430605,6.3213673,7.9663267,0,0,0.77190232,17,0,-0.84350061,-0.44834378,0.14633988,2.7650239,-1.1539607,-0.4536812,0.16129963,2.8162203,-0.51532823,-0.24463889,0.24467991,3.0539289,26.602076,13.185255,6.3720703,21.469973,10.563748,5.0787988,7.087606,10,8,1,1,-0.53600001,-1.88282,11.746985,0,1,16,0,3,12,3,7.7020001,-7.7020001,3.4173558,-3.4173558,0.063598841,0.11522224,143.73769,89.776871,34.476051,16.917038,41.296692,0,0,49.019615,0,0,0,0,27.407623,31.343943,0.76946104,0.24833471,0.13537991,0.23053895,0.75166529,0.095159031,333.92728,107.77118,58.751568,100.04826,326.20435,41.296692,0.47058824,0.8888889,7.7020001,-7.7020001,0.058426384,0.11685277,0.39974061,0.24833471,0.13537991,0.60025942,0.75166529,0.46487948,173.47763,107.77118,58.751568,260.49789,326.20435,201.74632,9,1,3,0.058426384,0.11685277,1,-0.1392,137.56241,47.396725,0,152.48999,60.466732,0,0,70.572739,0,16.000351,11.9969,47.724434,101.54091,36.0215,23.229156,41.534996,70.572739,163.8652,0,163.17999,0.35236704,6.0874629,3.6855123,9.7179117,433.97552,575.83447,27.133842,0,0,11.365152,268.29828,16.917038,104.13183,444.48798,2996,55,160,0.096617654,0.050472442,0.3,0,0,1 1140,Oc1c2c(ccc1C(O)=O)cccc2,Xinafoate,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/1,LiuR,Negative,0,27.100344,1,1,0,0,3,0,10,0,22,3,6,14,10,31.298861,1.4226755,0,0,11,0,0,8,0,0,3,0,0,2.0540438,-2.2190135,-0.61845386,0.67923868,2.2244594,-2.1010602,-0.52943903,0.70374364,2.4140034,-1.8823802,-0.44624084,0.82131404,2.5565491,9.7036562,1,0.06666667,11,23,1,15,1,1,0.06666667,11,0,10.129392,7.266777,5.9641018,7.1293921,6.6983771,4.1393714,3.4880338,4.9663267,0,0,0.77269566,7,0,-0.7550146,-0.48013416,0.1237188,2.2441783,-0.85423535,-0.32099527,0.19268951,2.4228926,-0.42536679,-0.23234111,0.24139091,2.5642564,10.515555,4.2448978,2.0204082,7.16224,2.7959728,1.2968163,1.4303877,3,2,1,0,2.493,-2.8702099,5.1919289,0,1,11,1,2,1,0,2.652,-2.652,1.2872654,-1.2872654,0.22819863,0.2784549,2.2085397,36.259377,0,0,20.648346,14.708499,0,14.463444,61.274521,0,0,0,13.566921,15.535081,0.63921893,0.58679724,0.16288611,0.36078104,0.41320276,0.19789495,114.20588,104.83997,29.102001,64.458847,73.82476,35.356846,0.42857143,0.75,2.652,-2.652,0.23906486,0.24509804,0.63921893,0.57443589,0.16288611,0.36078104,0.42556414,0.19789495,114.20588,102.63142,29.102001,64.458847,76.033302,35.356846,4,0,2,0.23906486,0.24509804,1,2.2435999,25.385227,7.7454643,0,25.385227,27.047791,0,0,111.00504,0,5.2434282,5.2572098,23.862217,25.385227,25.385227,8.4290028,5.1459289,105.85911,7.7454643,0,57.529999,0.61744827,4.9068904,2.545428,7.3294754,178.66472,243.5396,0,0,0,0,109.9351,14.708499,40.700764,188.18199,280,22,72,0.23357214,0.010440751,0.0,0,0,0 1141,Oc1c2c3c(c4c5c(C(=O)c6c7c(c8c(c(C2=O)c(O)cc8O)c3c57)c(O)cc6O)c(O)cc4C)c(c1)C,Hypericin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,69.884689,0,0,4,5,8,0,26,0,54,6,14,38,28,75.557205,1.3992076,0,0,30,0,0,16,0,0,8,0,0,1.4015546,-2.3680913,-0.92841929,0.93385088,2.3999782,-2.2078626,-0.73665261,0.88901097,2.6030316,-2.0322163,-0.57576609,1.1539966,2.7591715,19.407312,0,0,31,61,2,45,2,0,0,28,0,26.684834,19.809179,16.309401,18.684834,18.03949,11.80929,10.059402,13.420687,0,0,0.82376456,9,0,-0.76174301,-0.56657279,0.21060182,3.0668495,-0.77793235,-0.36455083,0.16961339,3.2676997,-0.48023763,-0.22994201,0.40663341,3.4136264,25.689877,8.301939,2.950052,18.317383,5.8612809,2.0684311,2.8253508,8,6,0,3,5.9699998,-10.40504,13.108936,1,1,35,0,8,0,4,5.2199998,-5.2199998,2.9529102,-2.9529102,0.073602378,0.12161649,43.260632,76.64682,0,16.917038,61.945034,0,0,95.349129,0,0,0,0,27.133842,46.60524,0.63115054,0.45965654,0.20045544,0.36884943,0.54034346,0.168394,232.17361,169.08821,73.739082,135.68411,198.76953,61.945034,0.44444445,0.80000001,5.2199998,-5.2199998,0.086206898,0.1091954,0.58516258,0.34571999,0.20045544,0.41483742,0.65428001,0.21438199,215.25658,127.17578,73.739082,152.60115,240.68196,78.862076,5,1,8,0.086206898,0.1091954,0.10526316,5.39184,152.31136,11.375222,0,0,66.837883,0,0,96.302383,0,98.112595,14.02998,47.724434,152.31136,0,50.574017,25.729645,70.572739,11.375222,66.652031,155.52,0.3366133,6.4918532,3.0461836,10.302007,367.85773,612.37152,27.133842,0,0,0,208.13863,16.917038,108.53537,504.44998,3295,100,242,0.33235383,0.04902114,0.6,4,4,1 1142,Oc1c2ncccc2ccc1,Oxyquinoline Sulfate,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,22.409552,1,1,0,0,2,0,10,0,18,1,3,11,9,26.87784,1.4932134,0,0,9,0,0,7,0,1,1,0,0,2.0351064,-2.1779611,-0.70728427,0.74331772,2.1532257,-1.9965744,-0.62320006,0.78265452,2.3692155,-1.8430812,-0.54142594,0.89940065,2.4931853,8.9724493,0,0,11,19,0,12,1,0,0,8,0,7.6817985,5.8585286,4.9641018,5.9746914,5.3770099,3.4047713,2.6993587,3.8914115,0,0,0.72459555,5,0,-0.75468707,-0.42998916,0.1398724,2.1082833,-0.76200068,-0.29326004,0.15903614,2.2975285,-0.42718968,-0.22454688,0.24906418,2.4302082,7.6388888,3.1640625,1.4512472,5.0309548,1.9848856,0.87101924,0.90780634,2,1,1,0,1.798,-1.61147,4.370698,0,1,11,1,2,0,0,1.902,-1.902,0.84499633,-0.84499633,0.2572813,0.42331043,18.954454,34.050835,6.6995511,0,10.324173,0,0,24.509808,36.764713,0,0,0,5.6825762,7.7675405,0.83576035,0.51621938,0.092917286,0.16423965,0.48378065,0.071322367,120.97936,74.724632,13.450116,23.774288,70.029015,10.324173,0.40000001,0.66666669,1.902,-1.902,0.23659305,0.32597265,0.78947794,0.51621938,0.092917286,0.21052209,0.48378065,0.1176048,114.27981,74.724632,13.450116,30.473841,70.029015,17.023724,3,0,2,0.23659305,0.32597265,1,1.9404,25.385227,16.78553,0,0,0,0,0,110.14738,0,5.2434282,4.3407798,0,42.170757,0,5.2434282,4.7171016,105.43027,0,0,33.119999,0.71860999,4.5849624,2.1648667,6.6281958,144.75365,200.33382,5.6825762,0,0,0,116.70859,0,19.249496,145.161,140,15,56,0.3699905,0.0077605709,0.0,0,0,1 1143,Oc1cc(N(CC=2NCCN=2)c2ccc(cc2)C)ccc1,Phentolamine,0,Zhu LD,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,-1,0,Chen,2/6,Zhu Fourches LiuZ_SIDER LiuZ_OBrien Ekins Chen,Negative,0,46.691067,1,0,0,1,2,0,12,0,40,2,4,21,16,57.924744,1.4481187,0,0,17,0,0,19,0,3,1,0,0,1.6436627,-2.4683774,-0.6455735,0.67701763,2.5136802,-2.6514633,-0.53807992,0.77275229,2.4850829,-2.1525061,-0.47519323,0.85431087,2.8157232,24.730932,4,0.17391305,12,42,1,23,2,4,0.17391305,29,0,14.656489,12.081763,10.240123,11.664926,10.220346,7.1267238,4.9962878,6.751585,0,0,0.69598907,9,0,-0.86128885,-0.4014011,0.073264472,2.5521829,-1.1669924,-0.36375862,0.15493375,2.6614847,-0.50484097,-0.20847112,0.19305076,2.859319,15.879017,7.5130072,4.260355,11.57998,5.3850331,3.0132051,2.969456,4,2,1,0,2.8069999,-3.6643,8.3732157,0,1,17,1,3,4,0,3.96,-3.96,1.6728874,-1.6728874,0.1299036,0.22148882,39.387585,94.558571,11.190562,8.6190128,10.324173,0,0,80.022194,38.973251,0,0,0,5.6825762,7.9044313,0.91939932,0.44691363,0.045799565,0.080600649,0.55308634,0.034801088,272.75119,132.58246,13.587008,23.91118,164.07991,10.324173,0.44444445,0.80000001,3.96,-3.96,0.11363637,0.20681818,0.71921706,0.38371831,0.045799565,0.28078294,0.61628169,0.23498337,213.36464,113.83478,13.587008,83.297729,182.82759,69.710724,5,0,3,0.11363637,0.20681818,1,2.84042,46.52029,2.3279202,0,55.318733,3.185575,16.78553,0,141.14548,0,44.082939,8.6596498,0,42.170757,21.135065,8.4290028,5.513495,141.14548,57.646656,33.326015,47.860001,0.48250595,5.523562,3.0340953,8.5196276,296.66235,404.25775,5.6825762,0,0,5.6825762,240.84108,11.190562,24.932074,281.35901,911,28,108,0.14791651,0.28679582,0.0,0,0,0 1144,Oc1cc(N)ccc1C(O)=O,Para-Aminosalicylic acid,,,1,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,4/4,Fourches LiuZ_Pfizer Ekins Chen,Positive,1,20.493551,0,0,1,1,3,0,6,0,18,4,7,11,6,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.4838595,-2.2278676,-0.70253873,0.74203092,2.2178993,-2.3275638,-0.62431377,0.76513892,2.3651969,-1.8969164,-0.51644361,0.88534015,2.5316508,7.950449,1,0.090909094,6,18,1,11,2,1,0.090909094,11,0,8.4307213,5.6120768,3.7320509,4.4307213,5.1090608,2.9280467,1.9880339,2.7996597,0,0,0.82246053,6,0,-0.81176996,-0.50217211,0.17701066,2.0551431,-1.3342938,-0.35865223,0.19482632,2.1881013,-0.42794508,-0.24990316,0.28601706,2.3481224,9.090909,3.5999999,2.2145329,6.1692924,2.3357639,1.3794875,1.3100009,4,4,1,0,0.63800001,-0.71320999,3.8655775,1,1,6,1,1,1,0,3.102,-3.102,1.3496437,-1.3496437,0.21763808,0.26599801,6.6995511,23.463217,17.238026,0,20.648346,14.708499,0,36.764713,0,0,0,0,13.566921,22.186199,0.54203993,0.46702698,0.23025608,0.45796007,0.53297305,0.22770399,84.165504,72.51783,35.75312,71.109962,82.757637,35.356846,0.5,1,3.102,-3.102,0.20438427,0.29013538,0.43102416,0.46702698,0.23025608,0.56897587,0.53297305,0.33871976,66.927483,72.51783,35.75312,88.347992,82.757637,52.594872,3,0,1,0.20438427,0.29013538,1,0.67259997,58.282413,7.7454643,0,25.385227,27.047791,0,0,52.929554,0,8.0001755,3.94785,23.862217,25.385227,25.385227,8.4290028,2.7567475,85.826744,7.7454643,0,83.550003,0.68403846,4.4594316,2.3280098,6.6127062,155.27547,186.19373,0,0,0,17.742489,64.792091,14.708499,58.443253,153.13699,150,14,52,0.17916794,0.0012066576,0.0,0,0,1 1145,Oc1cc(NC(=O)C)ccc1,3-Acetamidophenol (AMAP),,,,,,,,,,,,,,,,0,Ekins,,,,,,,0/1,Ekins,Negative,0,22.785137,1,1,0,0,2,0,6,0,20,2,4,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2611735,-2.2997715,-0.5849638,0.58662945,2.2797334,-2.3486488,-0.54186928,0.62245375,2.3906043,-1.9825575,-0.41211236,0.74372858,2.5916085,11.456863,1,0.090909094,6,20,1,11,2,2,0.18181819,13,0,8.2675848,6.1648631,4.809401,5.5604777,5.1815405,3.2490981,2.3213673,3.2103434,0,0,0.74203622,6,0,-0.81333911,-0.45680034,0.07703492,2.0753174,-0.9973802,-0.35098633,0.11358592,2.2258244,-0.46826476,-0.22712958,0.20625925,2.375982,9.090909,4.1326532,3.2653062,6.1692924,2.6813617,2.0340402,1.5038276,3,2,1,0,0.926,-1.23238,4.2307181,0,1,6,1,1,1,0,2.2490001,-2.2490001,1.0951097,-1.0951097,0.20284322,0.32852072,38.243385,25.520063,0,8.6190128,23.273705,0,0,36.764713,12.254904,0,0,0,13.566921,7.9044313,0.73069018,0.42426834,0.12923095,0.26930982,0.57573169,0.14007887,121.40208,70.490967,21.471352,44.745056,95.656166,23.273705,0.5,1,2.2490001,-2.2490001,0.25300133,0.25344598,0.67881441,0.42426834,0.12923095,0.32118562,0.57573169,0.19195466,112.78307,70.490967,21.471352,53.364067,95.656166,31.892717,3,0,1,0.25300133,0.25344598,1,1.3506,25.385227,23.269535,23.862217,0,0,0,0,70.572739,0,41.326191,4.2410498,23.862217,25.385227,0,5.2434282,20.767498,70.572739,5.2587838,33.326015,49.330002,0.68403846,4.4594316,2.4822767,6.5867591,166.14714,203.71646,13.566921,0,0,5.6825762,107.8005,12.949531,32.816418,151.16499,162,11,50,0.30832478,0.0044798283,0.0,0,0,0 1146,Oc1cc(NC(=O)C2=CNc3c(cccc3)C2=O)c(cc1C(C)(C)C)C(C)(C)C,Ivacaftor,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,65.516205,0,0,2,3,3,0,12,0,57,3,6,29,22,81.074806,1.422365,0,0,24,0,0,28,0,2,3,0,0,1.702144,-2.6561494,-0.48041829,0.53254622,2.6104305,-2.5618026,-0.40023559,0.5701865,2.7197847,-2.3904908,-0.32481039,0.68500233,2.8850834,33.845795,2,0.064516127,12,59,3,31,4,5,0.16129032,44,0,21.560114,17.805162,15.541451,17.145901,13.391884,9.6912565,8.0207262,9.9350882,0,0,0.70007813,13,0,-0.81018299,-0.35132593,0.017117092,2.8339815,-0.99796188,-0.24249029,0.092571825,2.9483156,-0.5264222,-0.17931604,0.14395094,3.1091607,23.658689,8.859375,5.2577777,17.744116,6.5713978,3.868165,4.0208149,5,3,1,1,4.6900001,-6.9639902,11.38491,0,1,17,1,3,4,1,4.0570002,-4.0570002,2.1577656,-2.1577656,0.1209561,0.16659664,92.38459,40.524761,8.6190128,8.6190128,18.782692,12.949531,0,70.18261,136.99588,0,0,0,27.270733,7.9044313,0.84228635,0.57127452,0.08291468,0.15771368,0.42872548,0.074799001,357.32587,242.35365,35.175163,66.907387,181.87959,31.732224,0.46153846,0.85714287,4.0570002,-4.0570002,0.15183634,0.14789253,0.80165297,0.30612308,0.08291468,0.19834705,0.69387692,0.11543237,340.08783,129.86758,35.175163,84.145416,294.36566,48.970249,7,0,3,0.15183634,0.14789253,1,5.118,25.385227,46.967896,23.862217,0,33.418941,3.185575,0,123.07346,0,210.71301,11.66147,47.724434,25.385227,0,17.985727,41.534996,123.07346,10.946395,199.95609,78.43,0.3796615,5.9541965,3.4834523,9.4373837,424.23325,560.65027,27.133842,0,0,11.365152,322.29294,21.408051,52.065914,392.49899,2200,51,158,0.47049481,0.31232393,0.8,2,3,0 1147,Oc1cc(O)cc(O)c1,Phloroglucinol,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,16.966759,1,1,0,0,3,0,6,0,15,3,6,9,6,22.828922,1.5219281,0,0,6,0,0,6,0,0,3,0,0,2.4033213,-2.177753,-1.0150869,0.98987037,2.1598094,-1.9750819,-0.97846073,0.88805085,2.4253383,-1.870653,-0.82157677,1.1517563,2.4630837,6.5592418,0,0,6,15,0,9,1,0,0,9,0,6.8533711,4.5736914,3.2320509,3.8533711,4.1815405,2.4028711,1.7320508,2.4494898,0,0,0.81658751,4,0,-0.76291806,-0.55474633,0.29286933,1.9393755,-0.76453787,-0.40593895,0.17370628,2.1732485,-0.43065318,-0.31138712,0.39380601,2.221756,7.1111112,2.7222223,2,5.2900672,1.9397933,1.3662045,1.1401819,3,3,1,0,1.0930001,-0.29903001,3.1457329,0,1,6,1,1,0,0,2.046,-2.046,1.0850214,-1.0850214,0.20028724,0.33148411,0,38.171715,0,0,30.972517,0,0,36.764713,0,0,0,0,0,23.30262,0.57995141,0.46487582,0.1803447,0.42004859,0.53512418,0.23970391,74.936432,60.067333,23.30262,54.275139,69.144234,30.972517,0.25,0.33333334,2.046,-2.046,0.21994135,0.26001954,0.57995141,0.46487582,0.1803447,0.42004859,0.53512418,0.23970391,74.936432,60.067333,23.30262,54.275139,69.144234,30.972517,3,0,1,0.21994135,0.26001954,1,0.80339998,76.155678,0,0,0,0,0,0,52.929554,0,15.730285,3.14364,0,76.155678,0,15.730285,0,52.929554,0,0,60.689999,0.7642045,4.1699252,1.9591479,6.0257225,129.21156,154.4366,0,0,0,0,72.801041,0,40.700764,126.111,84,9,42,0.35745612,0.00085771951,0.0,0,0,1 1148,Oc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,Dinitrophenol,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,19.437172,1,1,0,0,1,0,6,0,17,1,2,13,8,32.367455,1.9039679,0,0,6,0,0,4,0,2,5,0,0,2.5586171,-2.1044836,-0.74978143,0.7128284,2.2940743,-2.0348711,-0.64332825,0.69715291,2.4131684,-1.8974265,-0.48813856,0.88953316,2.4869926,6.8848281,2,0.15384616,6,17,2,13,1,2,0.15384616,9,0,10.008072,6.2066846,3.2320509,3.8533711,6.0029078,3.133168,1.7320508,2.4494898,0,0,0.99411845,6,0,-0.75556451,-0.47239324,0.17537995,2.1085813,-0.81282771,-0.31357574,0.13724469,2.223551,-0.49550107,-0.20987381,0.32543042,2.3140271,11.076923,4.4814816,3,7.5857816,2.960686,1.9217477,1.7276244,7,1,1,0,1.579,-2.60339,3.8725793,1,1,6,1,1,2,0,3.062,-3.062,1.3927003,-1.3927003,0.20107152,0.25805596,24.509808,41.565651,0,0,10.324173,13.399102,0,0,0,0,0,0,67.862099,7.7675405,0.39942035,0.45717454,0.45717454,0.60057962,0.54282546,0.14340512,66.075455,75.629639,75.629639,99.352913,89.798729,23.723274,0.33333334,0.5,3.062,-3.062,0.29621163,0.17374265,0.43171853,0.67941397,0.45717454,0.56828147,0.320586,0.11110695,71.418495,112.39435,75.629639,94.00988,53.034019,18.380241,4,1,1,0.29621163,0.17374265,0,1.2086,25.385227,14.171232,0,101.87002,0,0,0,52.929554,0,10.756924,4.1415601,14.171232,25.385227,101.87002,5.2434282,5.513495,52.929554,0,0,111.87,0.6193822,4.7004399,2.4780464,7.1144409,165.42838,185.19624,0,0,0,0,77.339172,67.862099,13.566921,184.10699,240,17,62,0.29174185,0.0023151555,0.0,0,0,1 1149,Oc1cc(cc(O)c1)C(O)CNC(C)(C)C,Terbutaline,,,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/5,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,37.295067,0,0,2,3,4,0,6,0,35,4,8,16,12,51.039845,1.4582813,0,0,12,0,0,19,0,1,3,0,0,2.3900514,-2.7031112,-0.38309714,0.49956125,2.6268821,-2.7885222,-0.39561912,0.4110263,2.6309016,-2.4328299,-0.28571078,0.5919376,2.8915262,21.430933,3,0.1875,6,35,0,16,7,4,0.25,29,0,12.344935,9.8581486,8.0165081,8.6378279,7.2766757,5.2379403,3.9289742,4.6910715,1,1,0.71001846,8,0,-0.84427679,-0.32030249,0.055762906,2.5126419,-1.1526089,-0.30851668,-0.015094932,2.5839877,-0.52299827,-0.18208496,0.12905408,2.7564309,14.0625,5.5576558,5.2644629,12.021921,4.6979332,4.4125409,3.5298865,4,4,1,0,1.819,-1.18057,6.2104983,0,1,6,1,1,4,0,3.2379999,-3.2379999,1.6232847,-1.6232847,0.13387348,0.23773608,60.111572,38.883511,8.6190128,0,30.972517,0,0,95.216286,0,0,0,0,0,23.439512,0.78847957,0.46126062,0.09111838,0.21152045,0.53873938,0.12040207,202.83038,118.65579,23.439512,54.412029,138.58661,30.972517,0.5,1,3.2379999,-3.2379999,0.13897468,0.27794936,0.68462318,0.24262238,0.09111838,0.31537682,0.75737762,0.22425845,176.11412,62.412762,23.439512,81.128296,194.82965,57.688786,4,0,1,0.13897468,0.27794936,1,1.6148,94.166428,0,0,18.439579,3.185575,0,0,52.929554,6.4686494,110.4649,6.25981,0,76.155678,18.01075,20.141081,0,52.929554,18.439579,99.978043,72.720001,0.54356444,5,2.9289589,7.6875272,257.2424,317.29877,0,0,0,0,183.53444,0,46.383339,225.28799,468,19,78,0.32910329,0.025966983,0.0,0,0,0 1150,Oc1cc(cc(O)c1)C(O)CNC(C)C,Metaproterenol,,,,,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,-1,0,Chen,2/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,34.201481,0,0,2,3,4,0,6,0,32,4,8,15,11,47.704498,1.4907656,0,0,11,0,0,17,0,1,3,0,0,2.3529406,-2.6404383,-0.57238162,0.65784222,2.5648637,-2.7464685,-0.59074008,0.58310664,2.5629864,-2.3700616,-0.46493444,0.74945766,2.8272884,19.244518,4,0.26666668,6,32,0,15,7,4,0.26666668,26,0,11.422285,8.9354992,7.0938582,7.7151785,6.9860711,4.9313159,3.5836747,4.3457718,1,1,0.72134835,8,0,-0.84524292,-0.38081351,0.12100529,2.4214087,-1.1526303,-0.36110926,0.09168902,2.5037177,-0.52060562,-0.23793668,0.18237385,2.6703622,13.066667,5.915,4.5714288,11.045362,4.9353037,3.7737973,3.6341479,4,4,1,0,1.4119999,-0.85336,5.7912889,0,1,6,1,1,4,0,3.2379999,-3.2379999,1.5837345,-1.5837345,0.13721666,0.24367307,54.726761,38.883511,8.6190128,0,30.972517,0,0,76.468605,0,0,0,0,0,23.439512,0.76658207,0.428588,0.10055133,0.23341791,0.57141197,0.13286658,178.69789,99.908119,23.439512,54.412029,133.2018,30.972517,0.5,1,3.2379999,-3.2379999,0.13897468,0.27794936,0.63847846,0.26773962,0.10055133,0.36152154,0.73226035,0.26097021,148.83566,62.412762,23.439512,84.274254,170.69716,60.834743,4,0,1,0.13897468,0.27794936,1,1.2247,94.166428,0,3.9819686,18.439579,3.185575,0,0,52.929554,6.4686494,77.138885,5.79811,0,76.155678,18.01075,24.123049,0,52.929554,18.439579,66.652031,72.720001,0.56650949,4.9068904,2.8943014,7.4969978,233.10992,292.8696,0,0,0,0,160.82553,0,46.383339,211.261,394,18,70,0.11103906,0.017099183,0.0,0,0,0 1151,Oc1cc(cc(O)c1)C(O)CNC(Cc1ccc(O)cc1)C,Fenoterol HBr,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,48.230652,0,0,3,4,5,0,12,0,43,5,10,22,17,63.603851,1.4791594,0,0,17,0,0,21,0,1,4,0,0,1.6591135,-2.651485,-0.64308631,0.7033931,2.5844615,-2.7674119,-0.6331234,0.80591482,2.5684476,-2.3797829,-0.49986199,0.85431087,2.8501823,23.617348,6,0.26086956,12,44,0,23,7,6,0.26086956,32,0,16.11252,12.39922,10.110366,11.405413,10.435561,7.1607413,5.5894933,7.2179112,2,2,0.72858548,13,0,-0.84279567,-0.39273036,0.14097497,2.5805583,-1.1530255,-0.36022308,0.16445385,2.6576681,-0.51852894,-0.25090718,0.20119779,2.8374567,18.340265,8.7408953,6.2040815,14.602181,6.8785152,4.8409681,4.565515,5,5,1,0,2.6389999,-1.99357,8.4460192,0,1,12,1,2,6,0,4.5139999,-4.5139999,2.126256,-2.126256,0.10220536,0.18149905,50.461372,64.403572,8.6190128,0,41.296692,0,0,93.140587,24.509808,0,0,0,0,31.207052,0.76882994,0.47461534,0.099500194,0.23117007,0.52538466,0.13166988,241.13435,148.85745,31.207052,72.503746,164.78065,41.296692,0.46153846,0.85714287,4.5139999,-4.5139999,0.099689856,0.19937971,0.67361754,0.3870973,0.099500194,0.32638243,0.6129027,0.22688225,211.27213,121.40846,31.207052,102.36597,192.22964,71.15892,7,0,2,0.099689856,0.19937971,1,2.15307,119.55166,0,3.9819686,18.439579,6.37115,18.868406,0,123.50229,6.4686494,49.056297,8.4117899,0,101.54091,18.01075,32.552052,0,142.3707,18.439579,33.326015,92.949997,0.4530769,5.523562,3.5227122,8.5856009,313.63809,416.36569,0,0,0,0,221.12662,0,59.95026,303.358,1240,29,108,0.1199258,0.10051663,0.0,0,0,1 1152,Oc1cc(cc(O)c1)\C=C\c1ccc(O)cc1,Resveratrol,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/1,LiuR,Negative,0,35.047516,1,1,0,0,3,0,12,0,29,3,6,17,14,39.804043,1.3725532,0,0,14,0,0,12,0,0,3,0,0,1.6830695,-2.2421679,-0.88335669,0.89401513,2.2001853,-2.0355687,-0.77571368,0.86266267,2.4326785,-1.9010875,-0.68042058,1.0825676,2.5475972,13.118484,2,0.11111111,12,30,1,18,1,2,0.11111111,17,0,12.250712,9.0377932,7.6961522,9.2507124,8.1310301,5.134922,4.4641018,6.3989797,0,0,0.73070109,10,0,-0.76555717,-0.50863588,0.20696896,2.2536378,-0.76453787,-0.33293939,0.17100464,2.4606862,-0.43065318,-0.25631353,0.34474564,2.5721667,13.432098,6.25,4.3017831,9.4206142,4.2764616,2.8856475,2.3698173,3,3,1,0,3.697,-3.1732099,6.534194,0,1,13,1,2,2,0,3.0020001,-3.0020001,1.450683,-1.450683,0.14980178,0.24804322,0,63.764034,0,0,30.972517,0,0,65.691597,49.019615,0,0,0,0,23.30262,0.7668097,0.5929693,0.1001185,0.23319033,0.4070307,0.13307182,178.47525,138.01384,23.30262,54.275139,94.736549,30.972517,0.5,1,3.0020001,-3.0020001,0.14990006,0.17721519,0.7668097,0.57399154,0.1001185,0.23319033,0.42600843,0.13307182,178.47525,133.59676,23.30262,54.275139,99.153633,30.972517,5,0,2,0.14990006,0.17721519,1,2.9737999,76.155678,0,0,0,6.37115,0,0,123.50229,35.286369,15.730285,6.6806402,0,76.155678,0,22.101435,0,123.50229,35.286369,0,60.689999,0.54234898,5.1699252,3.1518939,7.8374891,232.75038,312.36713,0,0,0,0,172.06909,0,40.700764,228.24699,582,21,84,0.35263735,0.025752919,0.0,0,0,0 1153,Oc1cc(ccc1)C1(CCN(CC1)C)C(=O)CC,Ketobemidone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,43.106651,1,0,0,1,3,0,6,0,39,1,4,18,14,53.288662,1.3663759,0,0,15,0,0,21,0,1,2,0,0,2.1422665,-2.7835658,-0.44095603,0.38390079,2.7524555,-2.8220034,-0.35448489,0.42721161,2.7442849,-2.5184376,-0.25396147,0.57634509,3.0125484,25.895348,3,0.15789473,6,40,1,19,5,3,0.15789473,33,0,13.173362,11.147611,9.8449354,10.596012,8.5813522,6.5965343,5.0891342,6.0328054,0,0,0.68242389,8,0,-0.85978508,-0.35849053,-0.045825776,2.7789533,-0.95327318,-0.29222336,0.011740604,2.8239241,-0.52079397,-0.17861857,0.10317769,3.0270798,14.409972,5.9698215,2.9629629,11.878983,4.8613086,2.3909576,3.208189,3,1,1,0,2.8099999,-1.79783,7.2604289,0,1,12,1,2,5,0,2.655,-2.6559999,1.2885572,-1.2885572,0.16864865,0.27924529,76.947487,25.520063,8.458519,0,10.324173,0,0,93.744316,43.257484,0,0,0,13.566921,7.7675405,0.88676625,0.56632298,0.076307192,0.11323377,0.43367702,0.036926579,247.92787,158.33626,21.334461,31.658634,121.25024,10.324173,0.5,1,2.655,-2.6559999,0.16949153,0.30496988,0.67902422,0.25953546,0.076307192,0.32097575,0.74046451,0.24466857,189.84601,72.562614,21.334461,89.740494,207.0239,68.406029,4,1,2,0.16949153,0.30496988,0,2.3347001,25.385227,8.8119249,23.862217,36.879158,3.185575,32.897186,0,70.572739,56.605217,38.569443,7.1813798,23.862217,28.509541,0,8.4290028,0,127.17796,42.566769,66.223206,40.540001,0.52150291,5.2479277,2.7746511,8.0802059,279.58652,362.4404,13.566921,0,0,0,225.23344,8.458519,27.133842,247.338,558,30,92,0.062881254,0.041422587,0.0,0,0,0 1154,Oc1cc(ccc1)[C@@H](O)CNC,Phenylephrine,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,27.212309,1,1,0,0,3,0,6,0,25,3,6,12,9,37.461365,1.4984546,0,0,9,0,0,13,0,1,2,0,0,2.3161678,-2.5417521,-0.60760009,0.66995484,2.4879818,-2.6717396,-0.5982179,0.70461386,2.5091259,-2.2731957,-0.48119453,0.80056262,2.7455156,14.871691,3,0.25,6,25,0,12,6,3,0.25,19,0,8.9746914,6.9882855,5.5938582,6.2675848,5.736382,3.8536496,2.5182905,3.3745749,1,0,0.71004581,7,0,-0.84672499,-0.38106063,0.12294642,2.2688434,-1.1524684,-0.34570155,0.14662813,2.3608508,-0.51225704,-0.23410192,0.18862808,2.5306075,10.083333,4.8888888,3.1141868,8.1382713,3.8612704,2.417886,2.6186721,3,3,1,0,0.84299999,-0.56089002,4.7624087,0,1,6,1,1,3,0,2.8559999,-2.8559999,1.2662522,-1.2662522,0.17161939,0.30476928,34.519257,34.69038,8.6190128,0,20.648346,0,0,49.957035,24.509808,0,0,0,0,15.671971,0.8074376,0.47789639,0.083089389,0.19256242,0.52210361,0.10947303,152.29549,90.138817,15.671971,36.320316,98.47699,20.648346,0.42857143,0.75,2.8559999,-2.8559999,0.15756303,0.31512606,0.54258728,0.35468993,0.083089389,0.45741275,0.64531004,0.37432334,102.34054,66.900124,15.671971,86.275276,121.71568,70.603302,4,0,1,0.15756303,0.31512606,1,0.74049997,68.781204,0,0,18.439579,3.185575,32.897186,0,70.572739,6.4686494,5.2434282,4.7104301,0,50.770454,18.01075,14.897653,0,70.572739,18.439579,32.897186,52.490002,0.65002245,4.5849624,2.6053088,6.8477259,188.61581,235.48903,0,0,0,0,136.55852,0,32.816418,167.20799,206,14,54,0.24176341,0.016951177,0.0,0,0,1 1155,Oc1cc(ccc1)[C@@H](O)CNCC,Etilefrine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,30.305895,1,0,0,1,3,0,6,0,28,3,6,13,10,40.783298,1.4565463,0,0,10,0,0,15,0,1,2,0,0,2.2557964,-2.5839739,-0.60071123,0.65654373,2.5163093,-2.7068288,-0.58793861,0.68015414,2.5209038,-2.3133242,-0.47374663,0.78858876,2.7765985,17.058105,4,0.30769232,6,28,0,13,7,4,0.30769232,22,0,9.681798,7.6953921,6.3009648,6.9746914,6.236382,4.41431,3.2253973,4.0816817,1,0,0.69727701,8,0,-0.84603423,-0.37830058,0.11738808,2.3268549,-1.1524477,-0.34487456,0.14662796,2.4075477,-0.515185,-0.23022299,0.18356259,2.5833809,11.076923,5.671875,3.7037036,9.1026993,4.5777774,2.9438095,3.205395,3,3,1,0,1.184,-0.88810003,5.22685,0,1,6,1,1,4,0,2.8559999,-2.8559999,1.3072581,-1.3072581,0.16623604,0.2952092,43.050026,34.69038,8.6190128,0,20.648346,0,0,39.910671,43.257484,0,0,0,0,15.671971,0.8235575,0.48016101,0.07613375,0.1764425,0.51983899,0.10030875,169.52757,98.840126,15.671971,36.320316,107.00777,20.648346,0.5,1,2.8559999,-2.8559999,0.15756303,0.31512606,0.62968332,0.32499787,0.07613375,0.37031668,0.67500216,0.29418293,129.61899,66.900124,15.671971,76.228905,138.94777,60.556938,4,0,1,0.15756303,0.31512606,1,1.1306,68.781204,0,0,36.879158,3.185575,0,0,70.572739,6.4686494,38.569443,5.1721301,0,50.770454,18.01075,14.897653,0,70.572739,36.879158,33.326015,52.490002,0.6193822,4.7004399,2.7923551,7.0695062,205.84789,259.91821,0,0,0,0,152.36702,0,32.816418,181.235,268,15,58,0.37844452,0.023530008,0.0,0,0,0 1156,Oc1cc(ccc1)[C@@H](O)[C@@H](N)C,Metaraminol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,27.212309,1,1,0,0,3,0,6,0,25,3,6,12,9,37.461365,1.4984546,0,0,9,0,0,13,0,1,2,0,0,2.4224958,-2.5775414,-0.587614,0.65353924,2.5469718,-2.7136452,-0.51461476,0.72947729,2.5652287,-2.3230808,-0.45374772,0.79318982,2.7950368,13.551691,2,0.16666667,6,25,0,12,5,2,0.16666667,19,0,9.1378279,6.9358792,5.4641018,6.1378284,5.6090608,3.835865,3.020726,3.8770101,2,0,0.71495134,6,0,-0.82974631,-0.36470672,0.080285639,2.3126507,-1.3634231,-0.32146409,0.14553119,2.4052312,-0.51807028,-0.21455404,0.17767608,2.5693166,10.083333,4.296875,2.7777777,8.1382713,3.3936946,2.1566947,2.3015673,3,4,1,0,0.77999997,-0.81252003,4.7093225,0,1,6,1,1,2,0,2.9460001,-2.9460001,1.3060611,-1.3060611,0.16638839,0.29527396,20.207504,34.69038,17.238026,0,20.648346,0,0,45.466026,24.509808,0,0,0,0,22.186199,0.76839465,0.49831784,0.11996023,0.23160532,0.50168216,0.1116451,142.11174,92.162033,22.186199,42.834545,92.784256,20.648346,0.5,1,2.9460001,-2.9460001,0.15274949,0.33604887,0.63165814,0.39694959,0.11996023,0.36834186,0.60305041,0.24838163,116.82283,73.414352,22.186199,68.123459,111.53193,45.93726,3,0,1,0.15274949,0.33604887,0.16666667,0.86830002,83.667641,0,3.9819686,0,3.185575,0,0,70.572739,6.4686494,38.569443,4.6827002,0,50.770454,0,18.879622,32.897186,70.572739,0,33.326015,66.480003,0.65002245,4.5849624,2.4735358,6.8644905,184.94629,233.87326,0,0,0,0,118.46756,0,44.876331,167.20799,197,15,56,0.25693974,0.011880425,0.0,0,0,0 1157,Oc1cc(ccc1O)C(O)CN,Norepinephrine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,1/3,Fourches LiuZ_SIDER Chen,Negative,0,24.920723,0,0,2,2,4,0,6,0,23,4,8,12,8,37.233288,1.6188387,0,0,8,0,0,11,0,1,3,0,0,2.423876,-2.4878232,-0.72315925,0.77920771,2.4592776,-2.6506817,-0.70282006,0.73580718,2.5137811,-2.2286243,-0.57409555,0.91022527,2.7119803,11.365277,2,0.16666667,6,23,0,12,5,2,0.16666667,17,0,9.1378279,6.4354987,4.5165076,5.1378284,5.6470656,3.5486181,2.4349573,3.2079082,1,1,0.77617502,7,0,-0.83017629,-0.44945696,0.1821577,2.23086,-1.3632812,-0.34223706,0.12849237,2.3566892,-0.5112226,-0.25410575,0.26292682,2.4935772,10.083333,4.296875,2.4930749,8.1382713,3.3936946,1.9356483,2.3015673,4,5,1,0,0.0080000004,-0.12336,4.402832,0,1,6,1,1,2,0,3.3280001,-3.3280001,1.5495152,-1.5495152,0.14031592,0.24905951,21.723097,21.966473,34.155064,0,30.972517,0,0,26.718348,12.254904,0,0,0,0,29.953741,0.65722495,0.3877877,0.16852167,0.34277505,0.6122123,0.17425337,116.81789,68.926994,29.953741,60.926258,108.81715,30.972517,0.42857143,0.75,3.3280001,-3.3280001,0.13521634,0.29747596,0.45842639,0.3877877,0.16852167,0.54157358,0.6122123,0.37305194,81.482605,68.926994,29.953741,96.261536,108.81715,66.3078,4,0,1,0.13521634,0.29747596,1,0.18539999,109.05286,0,0,18.439579,3.185575,0,0,52.929554,6.4686494,10.486856,4.3896799,0,76.155678,0,20.141081,32.897186,52.929554,18.439579,0,86.709999,0.65002245,4.5849624,2.5309045,6.8564463,177.74414,217.96629,0,0,0,0,95.30909,0,58.443253,169.17999,198,16,56,0.04585154,0.003689131,0.0,0,0,0 1158,Oc1cc(ccc1O)C(O)CNC,Epinephrine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,1/3,Fourches LiuZ_SIDER Chen,Negative,0,28.014309,0,0,2,2,4,0,6,0,26,4,8,13,9,40.821503,1.5700579,0,0,9,0,0,13,0,1,3,0,0,2.3793886,-2.5414813,-0.67931008,0.71414715,2.4891865,-2.6716969,-0.67779064,0.65286928,2.5241427,-2.2732832,-0.54172057,0.82963407,2.7463384,14.871691,3,0.23076923,6,26,0,13,6,3,0.23076923,20,0,9.8449354,7.3581486,5.5165076,6.1378284,6.1470656,3.9939232,2.4349573,3.2079082,1,1,0.75081372,8,0,-0.84669477,-0.43545276,0.1504582,2.2914422,-1.1524692,-0.34077325,0.10907655,2.3998179,-0.51227039,-0.24782118,0.21918397,2.5504069,11.076923,5.0242214,3,9.1026993,4.0550556,2.3844857,2.839381,4,4,1,0,0.53299999,-0.19893999,4.894176,0,1,6,1,1,3,0,3.2379999,-3.2379999,1.5540004,-1.5540004,0.13991095,0.24833633,34.519257,21.966473,25.536053,0,30.972517,0,0,49.957035,12.254904,0,0,0,0,23.439512,0.72608513,0.43117687,0.11799654,0.2739149,0.56882316,0.15591834,144.23372,85.651451,23.439512,54.412029,112.9943,30.972517,0.5,1,3.2379999,-3.2379999,0.13897468,0.27794936,0.4746075,0.31419128,0.11799654,0.52539247,0.68580872,0.40739596,94.278763,62.412762,23.439512,104.36699,136.23299,80.927475,4,0,1,0.13897468,0.27794936,1,0.4461,94.166428,0,0,18.439579,3.185575,32.897186,0,52.929554,6.4686494,10.486856,4.8769102,0,76.155678,18.01075,20.141081,0,52.929554,18.439579,32.897186,72.720001,0.6193822,4.7004399,2.709851,7.0807304,198.64575,244.01125,0,0,0,0,129.20854,0,46.383339,183.207,256,17,60,0.096960798,0.0092483182,0.0,0,0,0 1159,Oc1cc(ccc1O)C(O)CNC(C)C,Isoproterenol,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,-1,0,Chen,1/6,Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Negative,0,34.201481,0,0,2,3,4,0,6,0,32,4,8,15,11,47.704498,1.4907656,0,0,11,0,0,17,0,1,3,0,0,2.3167915,-2.6405439,-0.55840421,0.64558506,2.5645618,-2.7465007,-0.56001598,0.58206624,2.5626028,-2.3700488,-0.45249718,0.73696971,2.8271754,19.244518,4,0.26666668,6,32,0,15,7,4,0.26666668,26,0,11.422285,8.9354992,7.0938582,7.7151785,7.0029078,4.9372988,3.5896578,4.3626084,1,1,0.72134835,9,0,-0.84522015,-0.37413031,0.11575735,2.4191754,-1.1526297,-0.33410442,0.091743551,2.5012565,-0.52059948,-0.22954074,0.17904304,2.668134,13.066667,5.915,4.1652894,11.045362,4.9353037,3.4385221,3.6341479,4,4,1,0,1.336,-0.85336,5.7950273,0,1,6,1,1,4,0,3.2379999,-3.2379999,1.6329907,-1.6329907,0.13314323,0.23632374,54.726761,21.966473,25.536053,0,30.972517,0,0,64.213699,12.254904,0,0,0,0,23.439512,0.76658207,0.428588,0.10055133,0.23341791,0.57141197,0.13286658,178.69789,99.908119,23.439512,54.412029,133.2018,30.972517,0.44444445,0.80000001,3.2379999,-3.2379999,0.13897468,0.27794936,0.63847846,0.26773962,0.10055133,0.36152154,0.73226035,0.26097021,148.83566,62.412762,23.439512,84.274254,170.69716,60.834743,5,0,1,0.13897468,0.27794936,1,1.2247,94.166428,0,3.9819686,18.439579,3.185575,0,0,52.929554,6.4686494,77.138885,5.79811,0,76.155678,18.01075,24.123049,0,52.929554,18.439579,66.652031,72.720001,0.56650949,4.9068904,2.9652777,7.4863939,233.10992,292.8696,0,0,0,0,160.82553,0,46.383339,211.261,400,19,70,0.082857579,0.013089414,0.0,0,0,0 1160,Oc1cc(ccc1O)CC(C(Cc1cc(O)c(O)cc1)C)C,Nordihydroguaiaretic acid,0,Zhu LD,1,Fourches,,,,,,,,,,,,,,I ,0,Rodgers,,,,1/3,Zhu Fourches Rodgers,Negative,0,49.557446,0,0,4,5,4,0,12,0,44,4,8,22,18,59.048847,1.3420192,0,0,18,0,0,22,0,0,4,0,0,1.7417469,-2.7208736,-0.67003149,0.7092672,2.6664441,-2.6508291,-0.59395152,0.75203007,2.7439249,-2.467011,-0.52240682,0.84911585,2.923784,24.050554,5,0.2173913,12,45,0,23,5,5,0.2173913,33,0,16.275656,12.82187,11.033015,12.275657,10.363081,7.3821321,6.4877048,8.0536804,2,2,0.71228379,13,0,-0.79922974,-0.43146104,0.11674429,2.6912649,-0.76661044,-0.30178681,0.14950585,2.8182673,-0.53570884,-0.23837537,0.22775474,2.9430897,18.340265,8.203125,5.2631578,14.602181,6.4553256,4.1067772,4.2846289,4,4,1,0,4.48,-4.4892602,8.5465517,0,1,12,1,2,5,0,3.316,-3.316,1.988054,-1.988054,0.10936406,0.17971072,51.184631,25.592316,33.834076,0,41.296692,0,0,70.839325,62.005161,0,0,0,0,31.070162,0.77086216,0.51900899,0.098378599,0.22913784,0.48099101,0.13075924,243.45551,163.91464,31.070162,72.366852,151.90771,41.296692,0.46153846,0.85714287,3.316,-3.316,0.13570566,0.16043426,0.77086216,0.34518349,0.098378599,0.22913784,0.65481651,0.13075924,243.45551,109.01666,31.070162,72.366852,206.80569,41.296692,7,0,2,0.13570566,0.16043426,1,3.56634,101.54091,0,0,0,15.192742,37.736813,0,105.85911,0,87.62574,8.5279198,0,101.54091,8.8215923,27.344862,0,143.59592,0,66.652031,80.919998,0.4530769,5.523562,3.4578464,8.5947771,315.82236,424.50775,0,0,0,0,227.95309,0,54.267685,302.37,1189,32,110,0.062766574,0.0072237654,0.2,1,1,0 1161,Oc1cc(ccc1O)CC(N)C(O)=O,Levodopa,,,1,Fourches,0,1,LiuR_2015,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/5,Zhu Fourches LiuR LiuZ_Pfizer Ekins,Negative,0,27.482723,0,0,2,3,5,0,6,0,25,5,10,14,8,41.513332,1.6605333,0,0,9,0,0,11,0,1,4,0,0,2.3459485,-2.4796262,-0.72912878,0.78971833,2.50634,-2.7318888,-0.68548989,0.79554653,2.470031,-2.2291598,-0.58251387,0.91537446,2.7499163,12.323277,3,0.21428572,6,25,1,14,4,3,0.21428572,18,0,10.715178,7.3437471,5.0165076,5.7151785,6.5029078,3.9967885,2.7885108,3.6161563,1,1,0.80956817,8,0,-0.81081915,-0.48173141,0.1842486,2.2848492,-1.3634712,-0.412056,0.16542514,2.3620329,-0.49916703,-0.25246677,0.28364262,2.5441172,12.071428,5.1855955,3.5918367,9.3661032,3.9374435,2.682368,2.6341789,5,5,1,0,-2.10373,-0.38321,4.9376984,0,1,6,1,1,3,0,3.868,-3.868,1.7842343,-1.7842343,0.15517105,0.20023973,8.5307722,20.207504,34.155064,0,30.972517,14.708499,0,35.419662,12.254904,0,0,0,13.566921,29.953741,0.55347717,0.45650205,0.21785429,0.44652283,0.54349792,0.22866853,110.56791,91.195229,43.52066,89.201675,108.57436,45.681019,0.5,1,3.868,-3.868,0.17037229,0.25594622,0.45143968,0.4129453,0.21785429,0.54856032,0.58705467,0.33070603,90.183922,82.493912,43.52066,109.58566,117.27567,66.065002,4,0,1,0.17037229,0.25594622,1,0.052170001,83.667641,7.7454643,27.844185,25.385227,3.185575,18.868406,0,52.929554,0,10.486856,4.90868,23.862217,50.770454,25.385227,17.6544,32.897186,71.797958,7.7454643,0,103.78,0.59167278,4.8073549,2.813458,7.2928128,199.76958,243.5743,0,0,0,0,89.059105,14.708499,72.01017,197.19,321,18,66,0.021479953,0.0049688704,0.0,0,0,0 1162,Oc1cc(ccc1O)CCN,Dopamine,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,24.118723,1,1,0,0,3,0,6,0,22,3,6,11,8,34.053749,1.5478976,0,0,8,0,0,11,0,1,2,0,0,2.3101289,-2.4812517,-0.75645959,0.80008495,2.417254,-2.6658361,-0.68841684,0.8201108,2.4668438,-2.2078369,-0.59403539,0.94868475,2.6908786,11.365277,2,0.18181819,6,22,0,11,4,2,0.18181819,16,0,8.2675848,6.118042,4.6462646,5.2675848,5.236382,3.4470491,2.5915873,3.3745749,0,0,0.73136944,7,0,-0.83923024,-0.45616448,0.1784725,2.1893551,-1.3632277,-0.31517491,0.16547732,2.3205357,-0.50854105,-0.25213388,0.28132838,2.461899,9.090909,4.1326532,2.5,7.1800485,3.1784728,1.8774369,2.0746899,3,4,1,0,0.66900003,-0.38736999,4.275435,0,1,6,1,1,2,0,2.648,-2.648,1.2172136,-1.2172136,0.17862244,0.29351839,17.061544,12.796158,34.155064,0,20.648346,0,0,48.611984,12.254904,0,0,0,0,22.186199,0.74459797,0.49520606,0.13228576,0.25540203,0.50479394,0.12311626,124.87965,83.053093,22.186199,42.834545,84.66111,20.648346,0.42857143,0.75,2.648,-2.648,0.16993958,0.37386706,0.56315631,0.3646647,0.13228576,0.43684372,0.63533527,0.30455798,94.449303,61.159451,22.186199,73.264893,106.55475,51.078697,4,0,1,0.16993958,0.37386706,1,0.59897,83.667641,0,0,18.439579,3.185575,18.868406,0,52.929554,0,10.486856,4.2529998,0,50.770454,0,13.672431,32.897186,71.797958,18.439579,0,66.480003,0.68403846,4.4594316,2.5117786,6.5841622,167.7142,209.44408,0,0,0,0,102.65907,0,44.876331,153.181,160,13,50,0.07684315,0.0063757701,0.0,0,0,0 1163,Oc1cc(ccc1O)CCNC(CCc1ccc(O)cc1)C,Dobutamine ,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,-1,0,Chen,1/6,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Negative,0,50.52224,0,0,3,4,4,0,12,0,45,4,8,22,18,63.277927,1.4061762,0,0,18,0,0,23,0,1,3,0,0,1.5172908,-2.68238,-0.6812095,0.7353192,2.6033216,-2.7744792,-0.58829653,0.81089687,2.6169548,-2.4099348,-0.53143579,0.88590878,2.8716073,25.803761,7,0.30434781,12,46,0,23,7,7,0.30434781,34,0,15.949383,12.78887,10.947229,12.242276,10.541714,7.5651555,6.2521062,7.9014149,1,1,0.6972127,15,0,-0.85025412,-0.40780544,0.11148158,2.5909841,-1.1530688,-0.31885076,0.1647936,2.6722684,-0.52314502,-0.22812752,0.22100739,2.847019,18.340265,9.333333,6.5743942,14.602181,7.3447256,5.1299186,4.8749552,4,4,1,0,3.6659999,-2.4593501,8.7831116,0,1,12,1,2,7,0,3.8340001,-3.8340001,1.8899834,-1.8899834,0.11503892,0.19038916,67.522919,38.316223,25.536053,0,30.972517,0,0,98.288315,36.764713,0,0,0,0,23.439512,0.83040774,0.49399206,0.073056646,0.16959228,0.50600791,0.096535638,266.42822,158.49254,23.439512,54.412029,162.3477,30.972517,0.46666667,0.875,3.8340001,-3.8340001,0.11737089,0.23474178,0.7526204,0.35419783,0.073056646,0.24737959,0.64580214,0.17432295,241.47092,113.64091,23.439512,79.369331,207.19933,55.929817,8,0,2,0.11737089,0.23474178,0.31818181,2.9567399,94.166428,0,3.9819686,18.439579,6.37115,37.736813,0,123.50229,18.868406,49.056297,8.7368097,0,76.155678,18.01075,26.083403,0,180.10751,18.439579,33.326015,72.720001,0.4530769,5.523562,3.6737688,8.5625687,320.84024,432.27264,0,0,0,0,244.2851,0,46.383339,301.38599,1346,28,106,0.22256333,0.088094994,0.0,0,0,0 1164,Oc1cc(ccc1O)C[C@](N)(C(O)=O)C,Methyldopa,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,NA ,,Rodgers,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,30.576309,0,0,2,3,5,0,6,0,28,5,10,15,9,45.280941,1.6171764,0,0,10,0,0,13,0,1,4,0,0,2.4803779,-2.5710919,-0.61580402,0.66611087,2.6001499,-2.7890465,-0.6255157,0.60816932,2.5283949,-2.3271534,-0.43065622,0.777978,2.8387053,14.509691,3,0.2,6,28,1,15,4,3,0.2,21,0,11.637828,8.2663965,5.9391575,6.6378284,6.8262043,4.3587604,3.1951406,4.0168033,1,0,0.78811288,8,0,-0.80973303,-0.48029286,0.18119456,2.4017119,-1.3634696,-0.32238689,0.12397403,2.4546092,-0.50851089,-0.25235981,0.27391174,2.6519229,13.066667,4.8884296,3.5,10.32718,3.7928848,2.674763,2.6113203,5,5,1,0,-1.69673,-0.71042001,5.3683043,0,1,6,1,1,3,0,3.868,-3.868,1.8158267,-1.8158267,0.15406665,0.19675589,21.326929,12.796158,34.155064,0,30.972517,14.708499,0,54.167339,12.254904,0,0,0,13.566921,29.953741,0.60160404,0.4910312,0.19437364,0.39839596,0.50896883,0.2040223,134.70039,109.9429,43.52066,89.201675,113.95917,45.681019,0.5,1,3.868,-3.868,0.17037229,0.25594622,0.52461493,0.36843747,0.19437364,0.47538507,0.63156253,0.28101143,117.46237,82.493912,43.52066,106.4397,141.40816,62.919044,4,0,1,0.17037229,0.25594622,0,0.44227001,83.667641,7.7454643,23.862217,25.385227,3.185575,18.868406,0,52.929554,0,43.81287,5.3703799,23.862217,50.770454,25.385227,13.672431,32.897186,71.797958,7.7454643,33.326015,103.78,0.56650949,4.9068904,2.8088794,7.5069323,223.90207,268.00348,0,0,0,0,111.76801,14.708499,72.01017,211.217,374,21,74,0.05847878,0.0088871801,0.0,0,0,1 1165,Oc1cc(ccc1O)C[C@](NN)(C(O)=O)C,Carbidopa,0,Zhu Calibration,,,0,1,LiuR_2015,,,,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,1,1,Chen,2/6,Zhu LiuR LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Negative,0,32.343102,0,0,2,4,6,0,6,0,30,6,12,16,9,50.684467,1.6894822,0,0,10,0,0,14,0,2,4,0,0,2.54983,-2.5901625,-0.64714849,0.68745822,2.6162231,-2.8485167,-0.63563073,0.65395051,2.534657,-2.3439312,-0.46915993,0.80743271,2.8518863,14.942898,4,0.25,6,30,1,16,5,4,0.25,23,0,12.344935,8.7663965,5.9391575,6.6378284,7.3868647,4.6087604,3.1951406,4.0168033,1,0,0.79805684,8,0,-0.86139148,-0.48570117,0.17766821,2.4443107,-1.4444604,-0.36457083,0.13533291,2.4794014,-0.51014835,-0.25432646,0.25942916,2.6925302,14.0625,5.5576558,3.495199,11.292948,4.392468,2.7294412,3.1002445,6,6,1,1,0.347,-0.69035,5.6926274,1,1,6,1,1,4,1,4.2280002,-4.2280002,2.0101526,-2.0101526,0.13988701,0.17773508,30.028244,12.796158,42.774078,0,30.972517,14.708499,0,45.466026,12.254904,0,0,3.8753545,23.956503,23.30262,0.5968287,0.45330939,0.21294063,0.40317127,0.54669058,0.19023064,143.31941,108.85541,51.13448,96.815498,131.2795,45.681019,0.5,1,4.2280002,-4.2280002,0.15586565,0.17029329,0.4891516,0.37523794,0.21294063,0.5108484,0.62476206,0.29790777,117.46237,90.107727,51.13448,122.67254,150.02718,71.538055,4,1,1,0.15586565,0.17029329,0,-0.053130001,101.43335,7.7454643,23.862217,25.385227,3.185575,18.868406,0,52.929554,0,43.81287,5.6839499,23.862217,50.770454,43.273457,13.672431,32.774666,71.797958,7.7454643,33.326015,115.81,0.54356444,5,2.8438807,7.7047524,240.1349,283.47855,0,0,0,0,111.76801,14.708499,85.169678,226.23199,442,24,78,0.020953555,0.010168146,0.0,0,0,0 1166,Oc1cc(ccc1O)[C@@H](O)[C@@H](NC(C)C)CC,Isoetarine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,40.388653,0,0,2,3,4,0,6,0,38,4,8,17,13,54.321976,1.4295257,0,0,13,0,0,21,0,1,3,0,0,2.5334656,-2.7060788,-0.52032781,0.60662884,2.6459947,-2.7915998,-0.51679188,0.56287837,2.6621256,-2.4405489,-0.41861761,0.69971567,2.9036479,23.617348,5,0.29411766,6,38,0,17,7,5,0.29411766,32,0,12.999636,10.512849,8.6712084,9.2925291,7.9515963,5.9128609,4.6300979,5.403049,2,0,0.7003085,9,0,-0.84332687,-0.36039641,0.082903698,2.6008475,-1.1529464,-0.31097218,0.083508119,2.6737819,-0.52451426,-0.22122549,0.15790968,2.8420594,15.058824,6.8052931,4.3017831,13.001166,5.8177919,3.6487999,4.4492989,4,4,1,0,2.4119999,-1.38234,6.7123995,0,1,6,1,1,5,0,3.2379999,-3.2379999,1.7311603,-1.7311603,0.12559302,0.22275783,61.74194,21.966473,25.536053,0,30.972517,0,0,72.915016,31.002581,0,0,0,0,23.439512,0.79664689,0.47596952,0.087600082,0.20335314,0.52403051,0.11575305,213.16206,127.35711,23.439512,54.412029,140.21698,30.972517,0.44444445,0.80000001,3.2379999,-3.2379999,0.13897468,0.27794936,0.72258937,0.23325413,0.087600082,0.27741063,0.76674587,0.18981053,193.34619,62.412762,23.439512,74.22789,205.16133,50.78838,5,0,1,0.13897468,0.27794936,0.29411766,2.0033,94.166428,0,7.9639373,0,3.185575,0,0,52.929554,25.337055,110.4649,6.7193098,0,76.155678,18.01075,28.105019,0,71.797958,0,99.978043,72.720001,0.52255934,5.0874629,2.9657774,7.8820238,267.5741,341.72797,0,0,0,0,192.44252,0,46.383339,239.31499,534,24,80,0.20139234,0.018423298,0.0,0,0,0 1167,Oc1cc(ccc1O)[C@@H](O)[C@H](N)C(O)=O,Droxidopa,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,28.284723,0,0,2,3,6,0,6,0,26,6,12,15,8,44.018719,1.6930276,0,0,9,0,0,11,0,1,5,0,0,2.5198035,-2.4857509,-0.72145009,0.77729183,2.5433748,-2.7171497,-0.69967026,0.73255211,2.5177038,-2.2478995,-0.56538767,0.90820068,2.7676671,12.323277,3,0.2,6,26,1,15,5,3,0.2,19,0,11.585422,7.6612043,4.8867512,5.585422,6.930428,4.1151943,2.6487174,3.4663265,2,0,0.8456642,8,0,-0.80446112,-0.48413962,0.19113083,2.3272107,-1.363524,-0.42387637,0.12847263,2.3999202,-0.50432789,-0.25958803,0.27392274,2.5766571,13.066667,5.3650794,3.2256,10.32718,4.1627126,2.4650617,2.8659389,6,6,1,1,-2.76473,-0.1192,5.0576701,0,1,6,1,1,3,1,4.5479999,-4.5479999,2.1308353,-2.1308353,0.13113734,0.18073212,0,21.326929,42.205956,0,41.296692,14.708499,0,26.718348,12.254904,0,0,0,13.566921,37.721279,0.48859087,0.43022716,0.24446291,0.5114091,0.56977284,0.26694623,102.50613,90.261452,51.2882,107.29339,119.53807,56.005188,0.5,1,4.5479999,-4.5479999,0.14489886,0.2176781,0.36805239,0.43022716,0.24446291,0.63194758,0.56977284,0.3874847,77.217224,90.261452,51.2882,132.58231,119.53807,81.294106,4,0,1,0.14489886,0.2176781,1,-0.36140001,109.05286,7.7454643,27.844185,25.385227,3.185575,0,0,52.929554,6.4686494,10.486856,5.0453601,23.862217,76.155678,25.385227,24.123049,32.897186,52.929554,7.7454643,0,124.01,0.56650949,4.9068904,2.7924902,7.5137072,209.79953,252.09651,0,0,0,0,81.709129,14.708499,85.577095,213.189,370,22,72,0.051605821,0.0086361421,0.0,0,0,1 1168,Oc1cc2CCC3C4CCC(=O)[C@]4(CCC3c2cc1)C,Estrone,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Fourches LiuZ_Pfizer Ekins,Positive,1,47.953445,0,0,1,1,2,0,6,0,42,1,3,20,17,51.311188,1.2216949,0,0,18,0,0,22,0,0,2,0,0,1.5691407,-2.8700118,-0.57500052,0.5580678,2.9055552,-2.7837393,-0.48361903,0.6034199,2.9821727,-2.6172185,-0.42335659,0.70419341,3.1596904,25.008554,0,0,6,45,1,23,2,0,0,38,0,13.905413,12.062204,11.206742,11.905413,9.5931721,7.9451866,7.5174561,8.4384718,4,3,0.69320309,10,0,-0.7877866,-0.39617342,0.041031398,3.0578723,-0.83775645,-0.29399142,0.092831656,3.1551912,-0.5352177,-0.23056428,0.15707804,3.2977931,13.648394,4.75,1.9608401,11.485277,3.958528,1.6225274,2.2732396,2,1,1,0,3.24,-4.1125798,7.8591242,0,1,20,1,4,0,0,1.84,-1.84,1.1748465,-1.1748465,0.18497175,0.30627292,85.478264,21.254677,8.458519,0,10.324173,0,0,72.433456,31.002581,0,0,0,13.566921,7.7675405,0.87351024,0.49851143,0.08524029,0.12648977,0.50148857,0.04124948,218.62749,124.77049,21.334461,31.658634,125.51563,10.324173,0.5,1,1.84,-1.84,0.24456522,0.30978259,0.83971483,0.24977913,0.08524029,0.16028516,0.75022089,0.075044878,210.16898,62.516251,21.334461,40.117153,187.76988,18.782692,5,1,4,0.24456522,0.30978259,1,3.8173699,25.385227,5.6876111,23.862217,0,15.192742,18.868406,4.4107962,52.929554,94.342026,38.569443,7.7730799,23.862217,25.385227,8.8215923,16.025373,0,166.13998,5.6876111,33.326015,37.299999,0.51481563,5.523562,2.957881,8.3559732,250.28613,390.03287,13.566921,0,0,0,191.18611,8.458519,27.133842,270.37198,724,39,118,0.70633715,0.049671333,0.0,0,0,1 1169,Oc1cc2CCC3C4CC[C@@](O)(C#C)[C@]4(CCC3c2cc1)C,Ethinyl estradiol,0,Zhu LD,1,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/4,Zhu Fourches LiuZ_Pfizer Ekins,Positive,1,52.807034,0,0,1,1,2,0,6,0,46,2,4,22,20,55.60619,1.2088301,0,0,20,0,0,24,0,0,2,0,0,1.5814986,-2.8824177,-0.57627642,0.63652807,2.9363711,-2.8057826,-0.61267513,0.64595401,3.0056298,-2.6298041,-0.43044993,0.77529645,3.1828749,26.236967,0,0,6,49,0,25,3,1,0.039999999,42,1,15.53517,13.17852,12.284093,13.53517,10.483112,8.5033445,8.0561314,9.4057617,5,3,0.68229443,11,0,-0.79152739,-0.3964678,0.05747506,3.1384826,-0.88819593,-0.32358333,0.11626016,3.2301691,-0.53540993,-0.2291801,0.17923997,3.3753328,15.5232,5.25,2.1111112,13.008226,4.3601103,1.7418888,2.5780592,2,2,1,0,4.223,-5.1370401,8.6531601,0,1,21,1,4,1,0,2.3269999,-2.3269999,1.4663695,-1.4663695,0.14819826,0.25640723,76.776947,21.254677,4.2653861,0,20.648346,0,0,81.134766,46.811077,25.854858,0,0,0,15.535081,0.87620336,0.57935923,0.053151157,0.12379665,0.42064074,0.070645496,256.09772,169.33578,15.535081,36.183426,122.94536,20.648346,0.45454547,0.83333331,2.3269999,-2.3269999,0.20627417,0.29222175,0.87620336,0.33659449,0.053151157,0.12379665,0.66340548,0.070645496,256.09772,98.380226,15.535081,36.183426,193.90091,20.648346,6,0,4,0.20627417,0.29222175,0.31818181,3.6125779,50.770454,0,0,17.030573,46.680923,18.868406,4.4107962,52.929554,94.342026,38.569443,8.6506596,0,50.770454,8.8215923,33.055946,0,166.13998,31.488184,33.326015,40.459999,0.47938794,5.643856,3.0712955,8.6308546,292.28113,434.43121,0,0,0,0,236.40306,0,27.133842,296.41,941,46,130,0.82533681,0.079424955,1.0,2,1,1 1170,Oc1cc2[C@@]34CCCC[C@@]3(O)[C@H](N(CC4)CC3CCC3)Cc2cc1,Butorphanol,1,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,1/3,Zhu LiuZ_SIDER Rodgers,Negative,0,59.000996,0,0,2,2,3,0,6,0,53,2,5,24,21,68.459671,1.2916919,0,0,21,0,0,29,0,1,2,0,0,1.4850994,-2.9467697,-0.57109654,0.61709058,2.9158492,-2.9899378,-0.50080705,0.67963219,2.9246702,-2.6890571,-0.43391007,0.76162505,3.169194,33.683002,2,0.071428575,6,57,0,28,3,2,0.071428575,51,0,16.363596,14.506567,13.164926,13.786246,11.622759,9.9117842,8.5739155,9.3955784,3,0,0.68988472,11,0,-0.85932159,-0.38933268,0.033342104,3.2198269,-0.96076322,-0.31785125,0.10960802,3.2600219,-0.58726293,-0.22777903,0.15305643,3.4587994,16.193878,5.75,2.2642014,14.622926,5.1680827,2.0282538,3.1488538,3,2,1,0,3.7590001,-3.4502101,9.429081,0,1,24,1,5,2,1,2.76,-2.76,1.6122768,-1.6122768,0.13478667,0.23949642,131.89987,21.254677,0,0,20.648346,0,0,81.134766,38.358845,0,0,0,0,15.535081,0.88283765,0.43722436,0.050302759,0.11716232,0.56277567,0.066859566,272.64816,135.02869,15.535081,36.183426,173.8029,20.648346,0.45454547,0.83333331,2.76,-2.76,0.16304348,0.29347825,0.78721726,0.18364984,0.050302759,0.21278276,0.81635016,0.16248,243.11755,56.716873,15.535081,65.714035,252.11472,50.178955,6,0,5,0.16304348,0.29347825,0,3.3655701,50.770454,3.1243138,3.9819686,36.879158,10.781946,18.868406,0,52.929554,150.94725,5.2434282,9.4225597,0,53.894768,4.4107962,15.596547,0,222.74521,36.879158,0,43.700001,0.46012789,5.8073549,3.0552919,8.9095345,308.83157,474.67062,0,0,0,0,252.08464,0,27.133842,327.46799,1145,50,144,0.20614311,0.085017145,0.0,1,0,0 1171,Oc1cc2[C@@]34[C@H]([C@H](N(CC3)C)Cc2cc1)CCCC4,Levorphanol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.158237,0,0,1,1,2,0,6,0,42,1,3,19,17,52.94854,1.2606795,0,0,17,0,0,23,0,1,1,0,0,1.7161062,-2.9382241,-0.53403825,0.56799221,2.8838289,-2.9318047,-0.45202491,0.64615858,2.9371269,-2.6719322,-0.37730885,0.72378206,3.1495526,27.12376,0,0,6,45,0,22,2,0,0,39,0,13.03517,11.730926,10.836499,11.457819,9.2051439,7.7324462,6.4871993,7.3088617,3,0,0.67318416,8,0,-0.85774308,-0.38598382,0.014453603,3.0778282,-0.95593268,-0.30013239,0.093846977,3.1488113,-0.53046191,-0.2028861,0.14615153,3.3252034,12.719008,4.5,1.7716264,11.162702,3.9190159,1.5336353,2.3024633,2,1,1,0,3.2920001,-3.21205,7.640553,0,1,20,1,4,0,0,2.0799999,-2.0799999,1.1199769,-1.1199769,0.19403385,0.32127756,84.188293,21.254677,0,0,10.324173,0,0,100.16315,29.65753,0,0,0,0,7.7675405,0.92859155,0.54306418,0.030658675,0.071408443,0.45693582,0.04074977,235.26366,137.58823,7.7675405,18.091713,115.76714,10.324173,0.5,1,2.0799999,-2.0799999,0.21634616,0.38942307,0.77238023,0.19320424,0.030658675,0.22761975,0.80679578,0.19696108,195.68668,48.949333,7.7675405,57.668686,204.40604,49.901146,4,0,4,0.21634616,0.38942307,1,3.0803699,25.385227,3.1243138,3.9819686,18.439579,10.781946,51.765594,0,52.929554,94.342026,5.2434282,7.64818,0,28.509541,4.4107962,15.596547,0,166.13998,18.439579,32.897186,23.469999,0.53475124,5.4594316,2.64663,8.2511978,253.35536,382.32776,0,0,0,0,218.25911,0,13.566921,257.37698,578,39,112,0.50800037,0.06389872,0.0,0,0,0 1172,Oc1cc2c(CC3N(CC[C@]2(C)C3C)C\C=C(\C)/C)cc1,Pentazocine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,53.345409,0,0,1,1,2,0,6,0,48,1,3,21,19,58.985615,1.2288669,0,0,19,0,0,27,0,1,1,0,0,1.7566972,-2.887804,-0.20359015,0.24426669,2.8296576,-2.9087241,-0.14651389,0.28953975,2.8433816,-2.6171725,-0.033656292,0.37055123,3.09881,31.49659,2,0.086956523,6,50,1,23,4,2,0.086956523,43,0,15.198306,13.686956,12.792529,13.620955,9.9145393,8.1139326,6.999671,8.1873589,3,2,0.64991724,11,0,-0.85064268,-0.29994833,-0.07911332,3.0165694,-0.95584702,-0.24734287,-7.5577438e-005,3.0775156,-0.52358878,-0.11349376,0.041649722,3.2688262,15.879017,5.8938775,2.8125,13.563805,4.9924636,2.3670506,3.2246096,2,1,1,0,3.7160001,-3.44068,8.6812286,0,1,16,1,3,2,0,2.6440001,-2.6440001,1.2629895,-1.2629895,0.17206272,0.28489819,123.3691,25.520063,0,0,10.324173,0,0,83.824867,64.213699,0,0,0,0,7.7675405,0.94256955,0.49459204,0.024657335,0.057430465,0.50540799,0.032773126,296.92773,155.80611,7.7675405,18.091713,159.21333,10.324173,0.45454547,0.83333331,2.6440001,-2.6440001,0.17019667,0.30635402,0.8029145,0.20129797,0.070570193,0.1970855,0.79870206,0.12651531,252.93369,63.412773,22.230984,62.085766,251.60667,39.854782,6,0,3,0.17019667,0.30635402,0,3.88257,25.385227,3.1243138,3.9819686,36.879158,10.781946,22.05398,0,70.572739,18.868406,138.54749,8.7735796,0,28.509541,4.4107962,18.782122,0,108.30955,36.879158,133.30406,23.469999,0.48250595,5.523562,3.1042089,8.4918747,315.01944,439.18051,0,0,0,0,277.07602,0,13.566921,285.431,870,39,116,0.18020479,0.057252955,0.0,0,0,0 1173,Oc1cc2c(C[C@H]3CCCCC[C@@]2(C)[C@H]3N)cc1,Dezocine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu Rodgers,Negative,0,45.398239,0,0,1,1,2,0,6,0,41,2,4,18,16,51.617706,1.2589685,0,0,16,0,0,23,0,1,1,0,0,1.8891999,-2.8611703,-0.5445413,0.59119958,2.8133225,-2.8917384,-0.462542,0.67345595,2.8783684,-2.5986238,-0.40488455,0.73697346,3.0774963,24.483761,0,0,6,43,0,20,3,0,0,37,0,12.750712,11.153955,10.129392,10.750712,8.6100092,7.1905856,6.6336455,7.4553084,3,0,0.66573668,8,0,-0.83473617,-0.37386441,0.033903114,2.9949436,-1.3639377,-0.2837033,0.11238068,3.0779536,-0.53334832,-0.21050657,0.15369496,3.2407649,13.005,4.8355556,2.1768708,11.325955,4.174819,1.8673698,2.6268785,2,3,1,0,3.3640001,-3.1838901,7.3522534,0,1,17,1,3,2,0,2.26,-2.26,1.2258861,-1.2258861,0.17727047,0.29352108,75.657524,21.254677,17.238026,0,10.324173,0,0,55.030827,57.106522,0,0,0,0,14.418659,0.9014349,0.50414616,0.0574379,0.098565079,0.49585387,0.041127179,226.28757,126.55601,14.418659,24.742832,124.4744,10.324173,0.5,1,2.26,-2.26,0.19911504,0.4380531,0.82023364,0.22148891,0.0574379,0.17976634,0.77851111,0.12232845,205.90359,55.600452,14.418659,45.12682,195.42996,30.708158,4,0,3,0.19911504,0.4380531,0,3.11357,58.282413,0,3.9819686,0,10.781946,18.868406,0,52.929554,94.342026,38.569443,7.3713198,0,25.385227,4.4107962,15.596547,32.897186,166.13998,0,33.326015,46.25,0.53921634,5.321928,2.6377759,8.0911541,251.03041,368.56314,0,0,0,0,193.4686,0,31.30941,245.366,513,36,100,0.33733812,0.088710926,0.0,0,0,0 1174,Oc1ccc(N)cc1C(O)=O,Mesalazine,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,8,1,,,moderate hepatotoxic,1,LiuZ_OBrien,,,I ,0,Rodgers,,,,3/3,Zhu Fourches LiuZ_SIDER LiuZ_OBrien Rodgers,Positive,1,20.493551,0,0,1,1,3,0,6,0,18,4,7,11,6,31.000793,1.7222663,0,0,7,0,0,7,0,1,3,0,0,2.5185201,-2.2279639,-0.6891439,0.74265337,2.2197061,-2.3307903,-0.61877692,0.75986779,2.3628151,-1.897175,-0.50796998,0.88271731,2.5335209,7.950449,1,0.090909094,6,18,1,11,2,1,0.090909094,11,0,8.4307213,5.6120768,3.7320509,4.4307213,5.1090608,2.9280467,1.9880339,2.7996597,0,0,0.82246053,5,0,-0.81250143,-0.49308228,0.17640068,2.0574436,-1.3342918,-0.34615678,0.18741892,2.1880281,-0.42845571,-0.24563538,0.28174925,2.3505466,9.090909,3.5999999,2.2145329,6.1692924,2.3357639,1.3794875,1.3100009,4,4,1,0,0.63800001,-0.71320999,3.8655775,0,1,6,1,1,1,0,3.102,-3.102,1.348148,-1.348148,0.21791551,0.26632968,6.6995511,23.463217,17.238026,0,20.648346,14.708499,0,36.764713,0,0,0,0,13.566921,22.186199,0.54203993,0.46702698,0.23025608,0.45796007,0.53297305,0.22770399,84.165504,72.51783,35.75312,71.109962,82.757637,35.356846,0.40000001,0.66666669,3.102,-3.102,0.20438427,0.29013538,0.43102416,0.46702698,0.23025608,0.56897587,0.53297305,0.33871976,66.927483,72.51783,35.75312,88.347992,82.757637,52.594872,3,0,1,0.20438427,0.29013538,1,0.67259997,58.282413,7.7454643,0,25.385227,27.047791,0,0,52.929554,0,8.0001755,3.94785,23.862217,25.385227,25.385227,8.4290028,2.7567475,85.826744,7.7454643,0,83.550003,0.68403846,4.4594316,2.2397416,6.6242061,155.27547,186.19373,0,0,0,17.742489,64.792091,14.708499,58.443253,153.13699,148,14,52,0.13367708,0.0016914614,0.0,0,0,1 1175,Oc1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1C(O)=O,Olsalazine,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,6,1,,,,,,,,I ,0,Rodgers,,,,2/3,Zhu LiuZ_SIDER Rodgers,Positive,1,38.319931,0,0,3,5,8,0,12,0,32,6,14,22,12,55.967976,1.7489992,0,0,14,0,0,10,0,2,6,0,0,1.7878479,-2.183352,-0.69450331,0.71780223,2.2258601,-2.0958898,-0.58812642,0.77703583,2.4068003,-1.8781812,-0.50724989,0.88608843,2.5241244,14.16807,4,0.17391305,12,33,3,23,1,4,0.17391305,18,0,16.275656,10.96388,7.4641018,8.8614426,10.379918,5.9259567,3.9760678,5.5993195,0,0,0.855865,11,0,-0.75808376,-0.50000978,0.15957761,2.2671905,-0.85450351,-0.35199332,0.20602551,2.4407058,-0.42819268,-0.24490465,0.29241148,2.5569711,18.340265,8.203125,4.9967127,12.616021,5.5328369,3.3222387,3.1728356,8,4,1,0,2.72,-2.4925799,7.4469261,1,1,13,1,2,4,0,4.7620001,-4.7620001,2.3509378,-2.3509378,0.12497126,0.15272687,0,60.325535,0,0,41.296692,29.416998,0,73.529427,0,18.842079,0,0,27.133842,31.070162,0.54221964,0.53468621,0.20667954,0.45778036,0.46531382,0.25110081,152.69704,150.5755,58.204002,128.91769,131.03923,70.713692,0.45454547,0.83333331,4.7620001,-4.7620001,0.13313733,0.13649727,0.54221964,0.53468621,0.20667954,0.45778036,0.46531382,0.25110081,152.69704,150.5755,58.204002,128.91769,131.03923,70.713692,6,1,2,0.13313733,0.13649727,1,2.9096,50.770454,15.490929,0,50.770454,54.095581,33.326015,0,105.85911,0,16.000351,7.43082,47.724434,84.096466,50.770454,16.858006,5.513495,105.85911,15.490929,0,139.78,0.4530769,5.523562,3.3698223,8.6017275,281.61475,353.14215,18.842079,0,0,0,129.58418,29.416998,100.24361,302.242,1165,33,110,0.30963856,0.0028301065,0.0,0,0,1 1176,Oc1ccc(NC(=O)C)cc1,Acetaminophen,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,,,,7/7,Zhu Fourches LiuR LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers,Positive,1,22.785137,1,1,0,0,2,0,6,0,20,2,4,11,7,31.909237,1.5954618,0,0,8,0,0,9,0,1,2,0,0,2.2054572,-2.2998581,-0.61590123,0.62525588,2.2784643,-2.3489609,-0.55154735,0.67019856,2.3865898,-1.9821142,-0.44730929,0.78438872,2.5906546,11.456863,1,0.090909094,6,20,1,11,2,2,0.18181819,13,0,8.2675848,6.1648631,4.809401,5.5604777,5.1815405,3.2490981,2.3213673,3.2103434,0,0,0.74203622,7,0,-0.81409049,-0.45780459,0.082701199,2.0724747,-0.99736053,-0.31261334,0.12389528,2.2220063,-0.46823248,-0.23143777,0.20670979,2.373507,9.090909,4.1326532,3.2653062,6.1692924,2.6813617,2.0340402,1.5038276,3,2,1,0,0.889,-1.23238,4.2307181,0,1,6,1,1,1,0,2.2490001,-2.2490001,1.091136,-1.091136,0.20358108,0.32977641,38.243385,25.520063,0,8.6190128,23.273705,0,0,49.019615,0,0,0,0,13.566921,7.9044313,0.73069018,0.42426834,0.12923095,0.26930982,0.57573169,0.14007887,121.40208,70.490967,21.471352,44.745056,95.656166,23.273705,0.42857143,0.75,2.2490001,-2.2490001,0.25300133,0.25344598,0.67881441,0.42426834,0.12923095,0.32118562,0.57573169,0.19195466,112.78307,70.490967,21.471352,53.364067,95.656166,31.892717,4,0,1,0.25300133,0.25344598,1,1.3506,25.385227,23.269535,23.862217,0,0,0,0,70.572739,0,41.326191,4.2410498,23.862217,25.385227,0,5.2434282,20.767498,70.572739,5.2587838,33.326015,49.330002,0.68403846,4.4594316,2.5872664,6.5690522,166.14714,203.71646,13.566921,0,0,5.6825762,107.8005,12.949531,32.816418,151.16499,166,11,50,0.30991867,0.0026951781,0.0,0,0,1 1177,Oc1ccc(cc1)/C(/C(=C/C)/c1ccc(O)cc1)=C\C,Dienestrol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,45.286274,0,0,1,1,2,0,12,0,38,2,4,20,18,47.303944,1.2448406,0,0,18,0,0,18,0,0,2,0,0,1.97051,-2.3458874,-0.64218366,0.70369303,2.2937341,-2.144459,-0.53807992,0.80591482,2.5027225,-2.0150526,-0.49986199,0.85431087,2.6499274,19.677727,3,0.14285715,12,39,2,21,3,3,0.14285715,25,0,14.53517,11.66793,10.773502,12.53517,9.6513968,6.5719986,6.1247854,8.4966965,0,0,0.67315388,11,0,-0.76839608,-0.3866871,0.082962707,2.4787898,-0.76178998,-0.26386139,0.16445385,2.671906,-0.48065388,-0.21605732,0.19780798,2.7994337,16.371881,7.8520408,4.25,11.633225,5.4697871,2.9177625,3.1815631,2,2,1,0,4.6259999,-5.32868,8.2060223,0,1,14,1,2,3,1,2.8959999,-2.8959999,1.365249,-1.365249,0.15917481,0.26356518,25.592316,59.5709,0,0,20.648346,0,0,95.349129,73.529427,0,0,0,0,15.535081,0.8753264,0.63541567,0.053527676,0.12467362,0.36458433,0.071145944,254.04176,184.41364,15.535081,36.183426,105.81156,20.648346,0.45454547,0.83333331,2.8959999,-2.8959999,0.15538675,0.18370166,0.79087538,0.49100217,0.13797867,0.20912462,0.50899786,0.071145944,229.53197,142.50121,40.044888,60.693233,147.724,20.648346,6,0,2,0.15538675,0.18370166,0,4.6046,50.770454,0,0,0,6.37115,0,0,182.80299,0,77.138885,8.3515596,0,50.770454,0,16.858006,6.37115,176.43184,0,66.652031,40.459999,0.48464775,5.3923173,3.1173522,8.360673,290.22519,395.65991,0,0,0,0,242.65305,0,27.133842,266.34,814,30,98,0.41025802,0.0027770239,0.1,4,0,0 1178,Oc1ccc(cc1)C(O)C(NCCc1ccc(O)cc1)C,Ritodrine hydrochloride,,,0,Fourches,,,,,,,,,,,,,,A ,1,Rodgers,,,,2/3,Zhu Fourches Rodgers,Positive,1,47.428654,0,0,2,3,4,0,12,0,42,4,8,21,17,59.99691,1.4284979,0,0,17,0,0,21,0,1,3,0,0,1.6131296,-2.6506398,-0.65138537,0.70938194,2.5954943,-2.7646379,-0.59086096,0.80591482,2.5895698,-2.3832774,-0.51315069,0.85431087,2.8544917,23.617348,6,0.27272728,12,43,0,22,7,6,0.27272728,31,0,15.242276,12.029357,10.187716,11.53517,10.058551,7.0432878,5.6956468,7.4182515,2,2,0.70458156,14,0,-0.84227842,-0.39803335,0.10662747,2.5717847,-1.1530176,-0.32411036,0.16445385,2.6420348,-0.51860148,-0.23057838,0.20205276,2.8288734,17.355371,8.5850182,5.6055365,13.657548,6.6689563,4.3112845,4.3372188,4,4,1,0,2.836,-2.35552,8.3172321,0,1,12,1,2,6,0,4.132,-4.132,1.8874135,-1.8874135,0.11513814,0.204322,50.461372,60.210442,8.6190128,0,30.972517,0,0,80.885689,49.019615,0,0,0,0,23.439512,0.82078207,0.50507474,0.077203169,0.17921795,0.49492526,0.10201477,249.19614,153.34482,23.439512,54.412029,150.26335,30.972517,0.5,1,4.132,-4.132,0.1089061,0.2178122,0.72242427,0.41466549,0.077203169,0.27757573,0.58533454,0.20037256,219.33391,125.89582,23.439512,84.274254,177.71234,60.834743,7,0,2,0.1089061,0.2178122,1,2.4474699,94.166428,0,3.9819686,18.439579,6.37115,18.868406,0,141.14548,6.4686494,43.81287,8.2453098,0,76.155678,18.01075,27.308624,0,160.01389,18.439579,33.326015,72.720001,0.46827638,5.4594316,3.530153,8.4403524,303.60815,407.84348,0,0,0,0,228.47659,0,46.383339,287.35898,1114,28,102,0.20375095,0.051985733,0.1,0,0,1 1179,Oc1ccc(cc1)C1(c2c(NC1=O)cccc2)c1ccc(O)cc1,Oxyphenisatin,,,1,Fourches,1,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,3/3,Fourches LiuR Chen,Positive,1,48.707893,0,0,2,2,3,0,18,0,39,3,6,24,19,56.333878,1.4444584,0,0,20,0,0,15,0,1,3,0,0,1.6663399,-2.3888257,-0.67556006,0.74471802,2.552108,-2.434078,-0.58861268,0.80591482,2.5674715,-2.0994387,-0.523094,0.90227139,2.8519301,18.016106,2,0.074074075,18,42,1,27,2,2,0.074074075,23,0,16.733841,12.730879,10.928204,13.026733,11.619064,7.6214223,6.4700847,9.0705166,0,0,0.74095529,10,0,-0.81459635,-0.4541499,0.1180736,2.7043216,-1.0077671,-0.34526554,0.16445385,2.8092344,-0.43697032,-0.23061407,0.23373796,3.0058622,17.415638,6.9575,2.9198506,11.848846,4.6469316,1.9243259,2.2941992,4,3,1,0,4.2870002,-4.3318601,9.1262636,0,1,22,1,4,2,0,4.4120002,-4.4130001,1.9210178,-1.9210178,0.12733991,0.18731339,6.6995511,68.101669,0,8.6190128,33.597878,0,0,67.900139,85.784325,0,0,0,13.566921,15.671971,0.7905032,0.60986352,0.097481996,0.20949677,0.39013648,0.11201478,237.10471,182.92336,29.238892,62.836769,117.01811,33.597878,0.5,1,4.4120002,-4.4130001,0.12896645,0.12916383,0.76176757,0.60986352,0.097481996,0.23823242,0.39013648,0.14075042,228.48569,182.92336,29.238892,71.45578,117.01811,42.216888,5,0,4,0.12896645,0.12916383,1,3.3843,50.770454,23.269535,23.862217,0,9.5567245,0,0,211.71822,0,13.243604,9.1167297,23.862217,50.770454,0,20.043581,20.767498,211.71822,5.2587838,0,69.559998,0.44886449,5.7548876,2.9934597,8.9276514,299.94147,428.29034,13.566921,0,0,5.6825762,219.94414,12.949531,46.383339,317.34399,1152,45,134,0.20228831,0.078933127,0.7,1,0,1 1180,Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC)COC(C)(C)C,Buserelin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,190.9702,0,0,3,5,16,0,20,0,175,17,33,89,48,284.78403,1.6273373,0,0,60,0,0,86,0,16,13,0,0,1.2069014,-2.6912036,-0.55694252,0.5440197,2.7434173,-2.8910038,-0.53807992,0.57496309,2.6979196,-2.4400072,-0.39604306,0.70056689,2.9965498,116.0718,33,0.35106382,21,180,11,94,7,43,0.45744681,148,0,64.950081,51.087894,37.730957,40.473232,42.316032,29.953487,18.432648,21.009937,9,9,0.75860125,31,0,-0.86278963,-0.40162051,0.062095396,3.2730124,-1.3710234,-0.40313694,0.054200001,3.1923006,-0.53359562,-0.2308788,0.17047866,3.507786,78.000908,39.412544,26.071463,58.537716,29.476213,19.452291,19.387306,29,17,0,3,-0.33000001,-9.7007999,32.842453,0,1,32,0,6,35,5,20.096001,-20.097,10.131262,-10.131262,0.024334598,0.038739748,315.42407,157.7019,32.579029,144.96677,150.14366,0,0,168.38039,98.769875,0,0,5.6825762,147.86601,26.332647,0.73552454,0.35824224,0.14415328,0.26447546,0.64175773,0.12032218,917.82202,447.03149,179.88124,330.0249,800.81543,150.14366,0.48387095,0.9375,20.096001,-20.097,0.028314093,0.042294871,0.52241212,0.25019798,0.16272262,0.47758788,0.74980199,0.31486523,651.89038,312.20877,203.05292,595.95654,935.63812,392.90363,16,0,6,0.028314093,0.042294871,1,-1.45952,263.77515,74.396774,319.03082,97.171249,13.538693,56.605217,0,228.74878,132.07884,205.19952,32.560009,249.62206,70.680298,249.76132,50.209045,37.614288,381.04376,151.65817,199.95609,438.26999,0.16192341,7.5545888,4.7096977,12.707658,1247.8469,1633.8584,138.17296,0,0,80.250824,697.60583,169.96741,274.66528,1239.447,49061,132,448,0.31163442,0.98257971,0.5,3,4,0 1181,Oc1ccc(cc1)C[C@H](N)C(O)=O,Tyrosine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,26.680723,0,0,2,2,4,0,6,0,24,4,8,13,8,38.701141,1.6125475,0,0,9,0,0,11,0,1,3,0,0,2.2403944,-2.4804223,-0.67507982,0.73735213,2.504669,-2.7320037,-0.60534281,0.79800713,2.4388275,-2.2288933,-0.53415185,0.87637556,2.7487428,12.323277,3,0.23076923,6,24,1,13,4,3,0.23076923,17,0,9.8449354,6.9738841,5.0938582,5.8449349,6.0922241,3.8565152,2.8718441,3.7828231,1,0,0.77085465,8,0,-0.81080383,-0.42354771,0.12500541,2.2592084,-1.3634683,-0.38733348,0.16517168,2.3149345,-0.49905485,-0.23677507,0.22828107,2.5214736,11.076923,5.0242214,3.7037036,8.4107523,3.7183318,2.6816823,2.4056897,4,4,1,0,-1.83073,-0.74515998,4.8144789,0,1,6,1,1,3,0,3.4860001,-3.4860001,1.4963291,-1.4963291,0.18502715,0.24047676,8.5307722,32.931412,17.238026,0,20.648346,14.708499,0,35.419662,24.509808,0,0,0,13.566921,22.186199,0.62522346,0.50428361,0.18843253,0.37477654,0.49571639,0.186344,118.62968,95.682587,35.75312,71.109962,94.057053,35.356846,0.5,1,3.4860001,-3.4860001,0.18904188,0.28399312,0.51779211,0.45842436,0.18843253,0.48220789,0.54157561,0.29377535,98.245689,86.981277,35.75312,91.49395,102.75837,55.740829,4,0,1,0.18904188,0.28399312,1,0.34656999,58.282413,7.7454643,27.844185,25.385227,3.185575,18.868406,0,70.572739,0,5.2434282,4.7421999,23.862217,25.385227,25.385227,12.410972,32.897186,89.441139,7.7454643,0,83.550003,0.6193822,4.7004399,2.7945561,7.0638723,189.73964,235.05208,0,0,0,0,96.409081,14.708499,58.443253,181.19099,268,15,60,0.047474705,0.0044005276,0.0,0,0,0 1182,Oc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1[nH]cnc1)Cc1c2c([nH]c1)cccc2)CO)C(=O)N[C@H](Cc1ncn(c1)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC,Histrelin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,202.92819,0,0,3,5,16,0,31,0,182,17,33,96,53,296.75165,1.6305035,0,0,66,0,0,86,0,18,12,0,0,1.0153835,-2.6874843,-0.58893955,0.63163769,2.7433417,-2.8855708,-0.53807992,0.66051733,2.6979141,-2.4358296,-0.44159201,0.75567305,2.9965148,117.4558,35,0.33980581,32,189,11,103,7,44,0.42718446,146,0,68.838982,53.822632,39.979515,43.78479,46.136711,32.181583,19.839113,23.551178,9,0,0.75815248,31,0,-0.86278963,-0.39761716,0.074479081,3.2820942,-1.3710235,-0.4022744,0.14112245,3.2084923,-0.53336036,-0.23152962,0.18948558,3.5224638,81.666512,42.222221,26.229628,59.45808,30.631323,18.983194,18.971663,30,17,0,3,0.292,-10.82495,35.598873,0,1,43,0,8,36,5,21.297001,-21.298,10.551197,-10.551197,0.023366086,0.037197914,324.20593,196.27942,36.844418,144.96677,150.14366,0,0,114.34589,160.04439,0,0,11.365152,147.86601,23.828892,0.74562478,0.34922791,0.13975218,0.25437525,0.65077209,0.11462305,976.68683,457.45035,183.06006,333.2037,852.44019,150.14366,0.48387095,0.9375,21.297001,-21.298,0.026717378,0.039909851,0.53116518,0.30202264,0.17022617,0.46883485,0.69797736,0.29860866,695.76819,395.61658,222.97766,614.12231,914.27393,391.14465,16,0,8,0.026717378,0.039909851,1,-0.52074999,263.77515,93.081398,308.03094,76.244995,19.481016,75.473625,0,350.9646,132.07884,123.66105,35.157509,238.62216,89.364922,249.76132,56.151367,37.614288,540.56757,130.73192,99.978043,446.85999,0.15445249,7.6865005,4.7096,12.940658,1309.8905,1745.7279,141.35179,0,0,80.250824,731.68005,194.75792,277.84409,1323.528,58739,143,488,0.2801241,0.98816597,0.6,3,4,0 1183,Oc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1nc[nH]c1)Cc1c2c([nH]c1)cccc2)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N,Gonadorelin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,175.93547,0,0,3,5,16,0,20,0,160,18,34,85,42,268.77972,1.6798732,0,0,55,0,0,75,0,17,13,0,0,1.1242268,-2.6849325,-0.58113682,0.60107809,2.7433207,-2.8786092,-0.5622502,0.63891768,2.6975114,-2.4335856,-0.40642637,0.74001735,2.9959803,102.42853,32,0.35555556,21,165,12,90,7,41,0.45555556,132,0,61.742973,47.087894,33.153606,35.973232,40.576736,27.825525,16.235723,18.877745,8,0,0.77942514,32,0,-0.86278921,-0.43891829,0.079475001,3.1712339,-1.3710837,-0.41324383,0.12298179,3.0858138,-0.53326565,-0.24412648,0.19110358,3.4105394,74.044441,38.249454,24.771545,53.771824,27.664755,17.866543,17.500992,30,19,0,3,-3.1489999,-8.5278797,30.75367,0,1,32,0,6,33,6,20.875999,-20.877001,10.238533,-10.238533,0.024079639,0.038333863,235.81679,180.1002,29.433069,162.20479,163.09319,0,0,93.389671,98.769875,0,0,5.6825762,161.43294,30.480011,0.68916947,0.33587903,0.1702818,0.31083053,0.66412097,0.14054874,799.71442,389.75507,197.59552,360.68872,770.64807,163.09319,0.5,1,20.875999,-20.877001,0.02725618,0.040714663,0.44071174,0.29297528,0.19890809,0.55928826,0.70702469,0.36038017,511.40329,339.96942,230.81357,648.99982,820.43365,418.18625,16,0,6,0.02725618,0.040714663,1,-4.1778202,296.67233,79.655556,327.91119,94.68457,13.538693,56.605217,0,228.74878,132.07884,71.895454,30.44945,262.48438,70.680298,249.76132,46.227074,70.511475,381.04376,154.43028,66.652031,472.13,0.16820349,7.4918532,4.7784667,12.558908,1160.4031,1516.9012,149.23613,0,0,97.993317,571.51349,182.91693,303.47092,1182.311,46023,125,426,0.17632286,0.98262596,0.3,2,4,0 1184,Oc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc1nc[nH]c1)Cc1c2c([nH]c1)cccc2)CO)C(=O)N[C@H](Cc1c2c([nH]c1)cccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N,Triptorelin,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,197.54303,0,0,3,5,16,0,29,0,177,19,35,95,51,293.28256,1.6569636,0,0,64,0,0,82,0,18,13,0,0,1.0117263,-2.687638,-0.58718985,0.61655629,2.7435277,-2.8854613,-0.56343263,0.66223192,2.6976275,-2.4358079,-0.42408118,0.75878793,2.9962299,110.74097,34,0.33333334,31,184,12,102,7,43,0.42156863,141,0,68.295013,52.551994,38.11771,41.818169,45.526226,31.36227,19.298674,23.010738,9,0,0.77070576,32,0,-0.8628,-0.43443793,0.079208218,3.2849472,-1.3710841,-0.40657645,0.14247529,3.216064,-0.53335595,-0.23781528,0.19039598,3.5291624,80.682426,40.893616,25.110971,58.1819,29.380287,17.995291,17.993694,31,20,0,3,-0.78600001,-10.64715,34.781246,0,1,42,0,8,35,5,22.110001,-22.112,10.826215,-10.826215,0.022772519,0.036252979,278.70288,183.96942,32.579029,170.82381,163.09319,0,0,107.85311,135.53459,0,0,5.6825762,161.43294,30.616903,0.71594989,0.34725979,0.15565945,0.28405014,0.65274018,0.12839067,909.46283,441.12012,197.73241,360.82559,829.16833,163.09319,0.5,1,22.110001,-22.112,0.025734961,0.038440667,0.47703344,0.32641646,0.19488446,0.52296656,0.67358357,0.32808211,605.97003,414.64307,247.55948,664.31842,855.64539,416.75891,16,0,8,0.025734961,0.038440667,1,-2.0852499,296.67233,79.655556,348.67868,76.244995,16.724268,75.473625,0,321.25299,132.07884,71.895454,34.541821,262.48438,70.680298,266.54684,53.394619,75.228577,487.69928,135.99071,66.652031,487.92001,0.155821,7.6724253,4.7344327,12.902716,1270.2885,1701.652,149.23613,0,0,103.6759,668.37213,182.91693,309.1535,1311.473,57234,144,486,0.28239441,0.97893471,0.5,2,3,1 1185,Oc1ccc(cc1)C[C@](N)(C(O)=O)C,Metirosine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,-1,0,Chen,0/4,Zhu LiuZ_SIDER Rodgers Chen,Negative,0,29.774309,0,0,2,2,4,0,6,0,27,4,8,14,9,42.302078,1.5667436,0,0,10,0,0,13,0,1,3,0,0,2.3900721,-2.5716121,-0.62485087,0.67823094,2.5993221,-2.7891335,-0.56776685,0.67389542,2.516346,-2.3270693,-0.45361984,0.80323023,2.8382239,14.509691,3,0.21428572,6,27,1,14,4,3,0.21428572,20,0,10.767585,7.8965335,6.0165076,6.7675848,6.4155207,4.2184868,3.2784741,4.1834698,1,0,0.75233948,8,0,-0.80972469,-0.42274657,0.11853969,2.3812163,-1.3634666,-0.32343784,0.13743486,2.4163985,-0.50844026,-0.23137233,0.22083308,2.6333735,12.071428,4.6799998,3.5918367,9.3661032,3.5535426,2.682368,2.3773463,4,4,1,0,-1.42373,-1.0723701,5.2424846,0,1,6,1,1,3,0,3.4860001,-3.4860001,1.5279213,-1.5279213,0.18309735,0.23550449,21.326929,25.520063,17.238026,0,20.648346,14.708499,0,54.167339,24.509808,0,0,0,13.566921,22.186199,0.66751176,0.53504056,0.16717054,0.33248824,0.46495944,0.16531768,142.76216,114.43027,35.75312,71.109962,99.441864,35.356846,0.5,1,3.4860001,-3.4860001,0.18904188,0.28399312,0.5869121,0.40669757,0.16717054,0.4130879,0.59330243,0.24591736,125.52414,86.981277,35.75312,88.347992,126.89085,52.594872,4,0,1,0.18904188,0.28399312,1,0.73667002,58.282413,7.7454643,23.862217,25.385227,3.185575,18.868406,0,70.572739,0,38.569443,5.2038999,23.862217,25.385227,25.385227,8.4290028,32.897186,89.441139,7.7454643,33.326015,83.550003,0.59167278,4.8073549,2.7885756,7.2952738,213.87213,259.48126,0,0,0,0,119.11798,14.708499,58.443253,195.218,315,18,68,0.19030116,0.008097834,0.0,0,0,0 1186,Oc1ccc(cc1)[C@@H](O)[C@H](N1CCC(CC1)Cc1ccccc1)C,Ifenprodil,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,57.667412,0,0,2,3,3,0,12,0,51,2,5,24,21,66.673065,1.307315,0,0,21,0,0,27,0,1,2,0,0,1.4009056,-2.8267238,-0.61089486,0.66878504,2.7525477,-2.8382766,-0.53807992,0.7401247,2.779387,-2.5591905,-0.47963202,0.79181033,3.015691,31.49659,5,0.1923077,12,53,0,26,5,5,0.1923077,41,0,16.940947,14.305378,12.963737,14.363597,11.63103,8.8821678,7.5097079,9.3264999,2,0,0.67137051,15,0,-0.85002244,-0.38421443,0.080414437,2.8546667,-0.95236784,-0.27529311,0.15406577,2.9178963,-0.53019434,-0.22071886,0.17940378,3.0982888,18.781065,9.087347,5.25,15.258987,7.3122406,4.1952,4.6490579,3,2,1,0,4.2309999,-3.79058,9.811595,0,1,18,1,3,7,0,3.6600001,-3.6600001,1.7605491,-1.7605491,0.12343494,0.21904135,67.126747,56.017307,0,0,20.648346,0,0,100.16315,85.784325,0,0,0,0,15.535081,0.89520401,0.58354235,0.04499336,0.10479597,0.41645765,0.059802614,309.09155,201.48256,15.535081,36.183426,143.7924,20.648346,0.46666667,0.875,3.6600001,-3.6600001,0.12295082,0.22131148,0.79547036,0.37722483,0.04499336,0.20452964,0.62277514,0.15953629,274.65601,130.24629,15.535081,70.618965,215.02867,55.083885,8,0,3,0.12295082,0.22131148,0.58333331,3.86427,50.770454,3.1243138,3.9819686,36.879158,10.781946,18.868406,0,158.78867,44.20546,38.569443,9.7082596,0,53.894768,4.4107962,22.065195,0,215.39388,36.879158,33.326015,43.700001,0.43739632,5.7004399,3.6234267,8.8313322,345.27496,484.75766,0,0,0,0,289.9516,0,27.133842,325.452,1542,35,122,0.18848006,0.35918254,0.2,0,0,1 1187,Oc1ccc(cc1)[C@@H](O)[C@H](N[C@H](CCc1ccccc1)C)C,Buphenine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,52.813824,0,0,1,2,3,0,12,0,47,3,6,22,19,62.258648,1.3246521,0,0,19,0,0,25,0,1,2,0,0,1.6505151,-2.7096217,-0.61503941,0.68043226,2.644068,-2.7967339,-0.53807992,0.74514633,2.6446023,-2.4414153,-0.48426563,0.81752759,2.9062974,27.990175,7,0.30434781,12,48,0,23,8,7,0.30434781,36,0,15.949383,13.236844,11.842417,13.242276,10.558551,7.8297176,6.7705617,8.5873537,3,0,0.66806698,14,0,-0.84287691,-0.37974069,0.081555016,2.6814144,-1.1529781,-0.28469545,0.14774705,2.7480352,-0.52363896,-0.21605732,0.18680376,2.9310319,18.340265,9.333333,6.2040815,14.602181,7.3447256,4.8409681,4.8749552,3,3,1,0,4.0479999,-3.2464499,9.0809736,0,1,12,1,2,7,0,3.75,-3.75,1.747668,-1.747668,0.12434471,0.22065973,57.476555,56.017307,8.6190128,0,20.648346,0,0,83.824867,85.784325,0,0,0,0,15.671971,0.88928163,0.56480861,0.047774225,0.11071836,0.43519139,0.062944137,291.72208,185.28117,15.671971,36.320316,142.76122,20.648346,0.5,1,3.75,-3.75,0.12,0.23999999,0.82887524,0.39745834,0.047774225,0.17112477,0.60254163,0.12335055,271.90622,130.38318,15.671971,56.136181,197.65919,40.464207,7,0,2,0.12,0.23999999,0.54545456,3.5204699,68.781204,0,7.9639373,0,6.37115,18.868406,0,158.78867,25.337055,71.895454,9.0000296,0,50.770454,18.01075,26.047165,0,196.52547,0,66.652031,52.490002,0.4530769,5.523562,3.5505486,8.5859385,328.04239,448.17963,0,0,0,0,267.44357,0,32.816418,299.414,1247,29,106,0.32672185,0.22934915,0.0,1,0,0 1188,Oc1ccc(cc1C(=O)N)C(O)CNC(CCc1ccccc1)C,Labetalol,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,I ,0,Rodgers,1,1,Chen,8/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,54.04903,0,0,3,5,4,0,12,0,48,4,8,24,18,70.573593,1.4702832,0,0,19,0,0,24,0,2,3,0,0,1.6518635,-2.6808946,-0.60679585,0.68794751,2.6116636,-2.7676098,-0.55328798,0.70659506,2.6215231,-2.4124629,-0.48529577,0.79971725,2.8753393,27.194967,8,0.31999999,12,49,1,25,8,8,0.31999999,36,0,17.526733,13.774849,11.394823,12.819627,11.469234,8.0516262,6.434793,8.251585,2,2,0.70773906,14,0,-0.84420753,-0.38451314,0.095339566,2.6348896,-1.3703693,-0.31651852,0.14717856,2.6942947,-0.523265,-0.22303033,0.19392478,2.8893769,20.313601,10.222222,6.6824455,15.457772,7.679389,4.9738679,4.9460936,5,5,1,0,2.5639999,-3.17136,9.4877338,0,1,12,1,2,8,0,4.9699998,-4.9699998,2.2910023,-2.2910023,0.10999487,0.16844825,58.992146,53.960461,8.6190128,17.238026,20.648346,12.949531,0,65.077194,73.529427,0,0,0,13.566921,22.323092,0.79969138,0.50301105,0.10345801,0.20030861,0.49698892,0.096850604,277.41626,174.49663,35.890011,69.487885,172.40752,33.597878,0.5,1,4.9699998,-4.9699998,0.10945674,0.18108653,0.66391826,0.39880273,0.10345801,0.33608171,0.60119724,0.23262371,230.31601,138.34633,35.890011,116.58814,208.55783,80.698128,7,0,2,0.10945674,0.18108653,1,2.23087,101.67839,5.2587838,3.9819686,18.439579,33.418941,18.868406,0,141.14548,25.337055,38.569443,9.3923197,23.862217,50.770454,18.01075,25.250771,32.897186,178.88228,23.698362,33.326015,95.580002,0.42571631,5.643856,3.6489365,8.8359604,346.90414,464.02979,13.566921,0,0,17.742489,238.03511,12.949531,64.125832,328.41199,1607,33,116,0.28162688,0.10083436,0.2,0,0,1 1189,Oc1ccc(cc1C(CCN(C(C)C)C(C)C)c1ccccc1)C,Tolterodine,,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Fourches LiuR LiuZ_SIDER,Negative,0,61.292583,0,0,2,3,2,0,12,0,55,1,3,24,22,66.287201,1.2052219,0,0,22,0,0,31,0,1,1,0,0,2.0720696,-2.7604659,-0.51472658,0.57924479,2.6634357,-2.7852111,-0.41488263,0.67580545,2.6968822,-2.48124,-0.38823494,0.71324492,2.9372258,35.869415,7,0.28,12,56,0,25,7,7,0.28,44,0,17.689871,15.659493,14.765066,16.11252,11.396754,8.9999495,7.943717,9.7444897,1,1,0.63257062,9,0,-0.85780323,-0.34001544,0.058330595,2.8558583,-0.9532088,-0.22806308,0.13767377,2.9567578,-0.52516997,-0.17990276,0.15655322,3.1138916,20.313601,9.6297579,5.7619047,16.504122,7.7486978,4.6042562,5.3285604,2,1,1,1,5.7610002,-4.58284,10.254863,0,1,12,1,2,7,1,2.973,-2.974,1.465799,-1.465799,0.14826384,0.24528714,113.32274,42.581608,0,0,10.324173,0,0,119.11169,87.992867,0,0,0,0,7.7675405,0.9525277,0.56381989,0.020381862,0.047472276,0.43618014,0.027090412,363.00891,214.87209,7.7675405,18.091713,166.22852,10.324173,0.44444445,0.80000001,2.973,-2.974,0.15136226,0.27236044,0.90140146,0.29502022,0.020381862,0.098598525,0.70497978,0.078216664,343.52466,112.43239,7.7675405,37.575958,268.66821,29.808418,5,0,2,0.15136226,0.27236044,1,5.3414202,25.385227,3.1243138,7.9639373,18.439579,9.5567245,0,4.4107962,141.14548,18.868406,171.8735,10.27238,0,28.509541,0,27.174887,0,160.01389,18.439579,166.63008,23.469999,0.42571631,5.643856,3.1174152,8.9200974,381.10062,514.56073,0,0,0,0,340.31,0,13.566921,325.496,1311,36,118,0.13062833,0.081225611,0.1,2,0,0 1190,Oc1ccc(cc1CO)C(O)CNC(C)(C)C,Albuterol,,,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,-1,0,Chen,0/6,Zhu Fourches LiuR LiuZ_SIDER Rodgers Chen,Negative,0,40.388653,0,0,2,3,4,0,6,0,38,4,8,17,13,54.321976,1.4295257,0,0,13,0,0,21,0,1,3,0,0,2.4028761,-2.7033775,-0.46420214,0.57967085,2.6268654,-2.788614,-0.44657934,0.49500498,2.6308038,-2.432929,-0.34696501,0.68077034,2.8917997,23.617348,4,0.23529412,6,38,0,17,7,5,0.29411766,32,0,13.052042,10.565255,8.7236147,9.3449354,7.8315172,5.6900973,4.2885108,5.1161566,1,1,0.7003085,9,0,-0.84426451,-0.34357473,0.079186715,2.5540538,-1.1526082,-0.28501239,-0.014278845,2.6227014,-0.52303308,-0.19722997,0.16027828,2.8005259,15.058824,6.25,5.0176001,13.001166,5.3430762,4.25596,4.0862484,4,4,1,0,1.529,-1.31354,6.6941223,0,1,6,1,1,5,0,3.53,-3.53,1.736784,-1.736784,0.12513123,0.22474431,62.32011,53.907059,8.6190128,0,30.972517,0,0,82.96138,12.254904,0,0,0,0,23.439512,0.80175924,0.43230173,0.08539778,0.19824076,0.5676983,0.11284297,220.06247,118.65579,23.439512,54.412029,155.8187,30.972517,0.44444445,0.80000001,3.53,-3.53,0.12747875,0.2549575,0.64995074,0.23543645,0.08539778,0.35004926,0.76456356,0.26465148,178.39491,64.6213,23.439512,96.07959,209.8532,72.640076,5,0,1,0.12747875,0.2549575,1,1.6679,94.166428,0,0,18.439579,6.37115,0,0,52.929554,6.4686494,126.14773,6.70611,0,76.155678,18.01075,18.083227,0,73.855812,18.439579,99.978043,72.720001,0.52255934,5.0874629,3.0564995,7.8599992,274.47449,341.72797,0,0,0,0,199.34293,0,46.383339,239.31499,560,22,82,0.2222058,0.024032855,0.0,0,0,0 1191,Oc1ccc(cc1CO)C(O)CNCCCCCCOCCCCc1ccccc1,Salmeterol,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,72.97934,0,0,4,5,5,0,12,0,67,4,9,30,25,89.581795,1.3370417,0,0,25,0,0,37,0,1,4,0,0,1.3150004,-2.6935346,-0.64940667,0.69729149,2.6309104,-2.7300138,-0.55239946,0.67684174,2.7293174,-2.4392836,-0.49986199,0.82402879,2.8820307,43.024658,16,0.51612902,12,68,0,31,16,16,0.51612902,56,0,21.4431,17.931322,15.681434,17.028887,14.702708,11.135239,9.0527477,10.840901,1,1,0.67689866,22,0,-0.84526294,-0.39002743,0.11352224,2.6868548,-1.1526042,-0.30570683,0.13827541,2.7675512,-0.53198856,-0.22480641,0.19305076,2.9213939,26.253902,16.607742,11.448351,22.283039,14.012111,9.6184063,10.407747,5,4,1,0,4.7649999,-3.8279901,12.277093,0,1,12,1,2,16,1,4.9840002,-4.9840002,2.608995,-2.608995,0.083298706,0.14961022,122.0804,92.295532,8.6190128,0,30.972517,0,0,85.625778,90.932053,0,0,0,0,25.943268,0.87531281,0.44362551,0.056834731,0.1246872,0.55637449,0.067852467,399.55276,202.5011,25.943268,56.915787,253.96747,30.972517,0.5,1,4.9840002,-4.9840002,0.090288922,0.18057784,0.68962097,0.2861273,0.056834731,0.310379,0.71387267,0.25354427,314.79031,130.60812,25.943268,141.67825,325.86044,115.73499,11,0,2,0.090288922,0.18057784,0.60000002,4.4692702,94.166428,0,10.999887,78.731674,9.5567245,18.868406,0,141.14548,119.67908,26.169687,12.08421,10.999887,76.155678,18.01075,21.268803,0,294.15057,78.731674,0,81.949997,0.36176345,5.9541965,4.2995348,9.4331808,456.46857,613.93829,2.503756,0,0,0,367.44452,0,48.887096,415.57401,3802,37,136,0.3493214,0.71104926,0.8,1,2,0 1192,Oc1ccc(nc1CO)C(O)CNC(C)(C)C,Pirbuterol ,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,39.061859,0,0,2,3,5,0,6,0,37,4,9,17,12,56.536774,1.528021,0,0,12,0,0,20,0,2,3,0,0,2.4028761,-2.7012851,-0.53769761,0.63791907,2.6281552,-2.7887692,-0.55725133,0.52623796,2.6276441,-2.4325132,-0.42842996,0.731511,2.8903229,23.844139,4,0.23529412,6,37,0,17,7,5,0.29411766,31,0,13.052042,10.435119,8.1462641,8.6378279,7.8315172,5.5599608,3.7111604,4.2996597,1,1,0.72238469,9,0,-0.84399658,-0.35739031,0.11014783,2.5214505,-1.1526436,-0.31351241,-0.0071602059,2.5620582,-0.52302337,-0.2296346,0.1788757,2.7581408,15.058824,6.25,5.0176001,12.901025,5.2990956,4.2191267,4.0213981,5,4,1,0,0.182,-0.36124,6.5362406,0,1,6,1,1,5,0,3.7119999,-3.7119999,1.894196,-1.894196,0.11476601,0.20526491,60.111572,58.135845,13.523942,0,30.972517,0,0,80.752838,0,0,0,5.6825762,0,23.439512,0.77956545,0.40303504,0.10682347,0.22043456,0.59696496,0.11361109,212.5242,109.87493,29.122087,60.094604,162.74388,30.972517,0.44444445,0.80000001,3.7119999,-3.7119999,0.12122845,0.2424569,0.62672359,0.19672853,0.10682347,0.37327641,0.80327147,0.26645294,170.85664,53.631897,29.122087,101.76217,218.98691,72.640076,5,0,1,0.12122845,0.2424569,0.58823532,1.0628999,94.166428,16.78553,0,18.439579,5.513495,0,0,35.286369,6.4686494,126.14773,6.48561,0,92.941208,18.01075,17.225573,0,56.212627,18.439579,99.978043,85.610001,0.52255934,5.0874629,3.0564995,7.8599992,272.6188,332.6524,5.6825762,0,0,0,192.51646,0,52.065914,240.30299,560,22,82,0.40024331,0.046677019,0.0,0,0,0 1193,Oc1ccccc1-c1nc(nn1-c1ccc(cc1)C(O)=O)-c1ccccc1O,Deferasirox,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,5,1,,,,,,,,,,,1,1,Chen,4/4,Zhu Fourches LiuR LiuZ_SIDER Chen,Positive,1,53.469894,0,0,4,6,6,0,23,0,43,4,10,28,18,69.732475,1.6216854,0,0,21,0,0,15,0,3,4,0,0,1.4812565,-2.2233105,-0.64219666,0.70369714,2.2638159,-2.1429086,-0.53807992,0.80591482,2.4268079,-1.8996919,-0.49986199,0.90509206,2.5837102,20.656105,4,0.12903225,23,46,1,31,1,4,0.12903225,22,0,19.672998,14.519733,11.428204,13.681434,13.541714,8.4190464,6.2260675,8.9326534,0,0,0.77631474,12,0,-0.79417408,-0.49379998,0.10771709,2.5285864,-0.88525194,-0.36532778,0.1791783,2.6626582,-0.42894074,-0.23778225,0.2682271,2.8334808,21.240376,9.4276857,4.6944447,14.239378,6.2180619,3.060431,3.1621907,7,3,1,0,3.471,-6.3180699,10.327324,0,1,23,1,4,4,0,5.3800001,-5.3790002,2.4320064,-2.4320064,0.1197519,0.14766641,4.4170794,77.009758,0,22.381124,30.972517,14.708499,0,98.03923,49.019615,9.4210396,0,5.6825762,13.566921,23.30262,0.74683553,0.5710761,0.12209342,0.25316447,0.4289239,0.13107106,260.28784,199.032,42.552116,88.233131,149.48898,45.681019,0.5,1,5.3800001,-5.3790002,0.11784387,0.13143706,0.68769532,0.59029889,0.14912491,0.31230468,0.40970111,0.16317979,239.67625,205.73155,51.973156,108.84473,142.78943,56.871578,6,0,4,0.11784387,0.13143706,1,3.7107,50.770454,42.970573,0,25.385227,27.047791,0,0,225.50195,0,10.486856,10.25199,23.862217,85.99556,25.385227,13.672431,13.783738,211.71822,7.7454643,0,108.47,0.39893496,5.9541965,3.3800168,9.3514795,348.521,480.94928,15.103616,0,0,0,219.94414,37.089626,69.3713,373.36798,1976,46,150,0.14776233,0.17645703,0.9,0,1,1 1194,Oc1ccccc1C(OC)=O,Methyl Salicylic Acid,0,Zhu LD,0,Fourches,,,,,,,,,,,,,,,,,,,,0/2,Zhu Fourches,Negative,0,21.820345,1,1,0,0,2,0,6,0,19,1,3,11,7,27.955736,1.4713545,0,0,8,0,0,8,0,0,3,0,0,2.4459701,-2.2186117,-0.52398127,0.59170949,2.240828,-2.2508409,-0.42669097,0.6801126,2.3400176,-1.9535363,-0.39895332,0.7216633,2.520752,11.619656,1,0.090909094,6,19,1,11,2,2,0.18181819,12,0,8.2675848,6.0731111,4.809401,5.5604777,5.2532187,3.1174536,2.0773504,2.9831634,0,0,0.76807731,6,0,-0.76008773,-0.41827404,0.061946489,2.050653,-0.8313266,-0.22879349,0.13887712,2.1647911,-0.48260203,-0.18297696,0.16052788,2.3284199,9.090909,4.1326532,2.2145329,6.5231295,2.8546913,1.4780163,1.6928656,3,1,1,0,1.5369999,-1.40466,4.0857267,0,1,6,1,1,1,0,2.132,-2.132,1.1305853,-1.1305853,0.26185706,0.31758153,24.997658,40.524761,0,0,10.324173,14.708499,0,24.509808,24.509808,0,0,0,13.566921,10.271297,0.7009362,0.44585112,0.14587718,0.2990638,0.55414891,0.1531866,114.54204,72.857834,23.838217,48.870888,90.555092,25.032671,0.5,1,2.132,-2.132,0.29737335,0.26735461,0.54796386,0.44585112,0.14587718,0.45203614,0.55414891,0.30615896,89.54438,72.857834,23.838217,73.868546,90.555092,50.030331,3,0,1,0.29737335,0.26735461,1,1.1788,25.385227,7.7454643,10.999887,0,27.047791,35.383869,0,70.572739,0,5.2434282,3.9446299,34.862103,25.385227,0,8.4290028,0,70.572739,7.7454643,35.383869,46.529999,0.68403846,4.4594316,2.3361123,6.6155171,163.41292,198.09073,13.566921,0,0,0,109.55946,17.212255,27.133842,152.149,152,14,50,0.22013989,0.0055735172,0.0,0,0,0 1195,P(O)(O)(=O)C(O)=O,Foscarnet,0,Zhu LD,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,A ,1,Rodgers,,,,1/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,11.400379,0,0,2,3,5,0,0,0,10,5,10,7,0,16.854753,1.6854753,0,0,1,0,0,3,0,0,5,1,0,3.6027832,-2.16275,-0.6419459,0.69892079,2.4002545,-2.2676322,-1.2316056,0.72155833,2.4616144,-1.8849291,-0.47695038,0.7979427,2.6545124,12.675621,0,0,0,9,1,6,4,1,0.16666667,8,0,6.0773501,3.9997783,0.5,0.57735026,2.9433756,2.8462739,0,0,0,0,1.2467314,3,0,-0.70935625,-0.44398901,0.24014676,1.7075473,-1.2940823,-0.74014181,0.0067596338,1.7498418,-0.40096727,-0.23812246,0.29198533,1.9334921,7,1.8518518,2.6666667,7.8455815,2.1199758,3.1242328,2.3760631,5,3,1,0,-1.434,1.02718,2.0933831,0,1,0,1,0,1,0,3.4619999,-3.4619999,1.3576859,-1.3576859,0.33913928,0.24372622,0,0,20.648346,0,10.324173,0,29.896011,0,0,0,0,29.296057,7.7675405,19.859512,0.17529552,0.48325256,0.48325256,0.82470447,0.51674747,0.34145194,20.648346,56.923111,56.923111,97.143295,60.86853,40.220184,0.33333334,0.5,3.4619999,-3.4619999,0.38965917,0.22270364,0,0.48325256,0.48325256,1,0.51674747,0.51674747,0,56.923111,56.923111,117.79164,60.86853,60.86853,2,1,0,0.38965917,0.22270364,1,-1.2280999,65.047699,4.9162993,0,25.385227,0,0,0,0,0,38.661686,1.9382401,46.295982,42.613937,25.385227,0,0,0,4.9162993,14.799472,94.830002,0.80309099,3.5849626,1.5566567,5.2844763,117.79164,101.06747,0,0,0,0,0,29.896011,74.321251,126.004,42,6,30,0.30097911,0.00045141202,0.0,0,0,0 1196,P(O)(O)(=O)C(P(O)(O)=O)(O)CCCN,Alendronic acid,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,-1,0,Chen,3/5,Zhu LiuR LiuZ_SIDER Rodgers Chen,Positive,1,29.682308,0,0,2,4,8,0,0,0,27,8,16,14,4,50.624763,1.8749912,0,0,4,0,0,13,0,1,7,2,0,4.8737855,-2.6045997,-0.6946153,0.72764653,2.8304436,-2.7086504,-1.2129794,0.48919466,2.8524027,-2.4051628,-0.54677093,0.83503067,3.0173628,30.427691,5,0.38461539,0,26,0,13,8,5,0.38461539,26,0,11.621321,8.9345169,2.6213202,2.6213202,6.0606604,6.8224945,1.3535534,1.3535534,0,0,1.0340708,6,0,-0.84052843,-0.44166055,0.17957754,2.4968963,-1.3634253,-0.65023565,0.0067596338,2.5089576,-0.52251995,-0.24680202,0.26981887,2.6939368,14,4.2448978,2.994329,17.720049,5.4724298,3.9144378,6.9265513,8,7,1,1,-3.425,1.74422,5.0083604,0,1,0,1,0,5,1,6.1539998,-6.1539998,2.4190714,-2.4190714,0.14754954,0.13796534,25.592316,8.701313,58.534718,0,10.324173,0,27.333998,21.893639,0,0,0,31.458273,0,54.137684,0.48207355,0.4516823,0.35968298,0.51792645,0.54831773,0.15824349,114.72198,107.48959,85.595955,123.25413,130.48651,37.658169,0.5,1,6.1539998,-6.1539998,0.20181996,0.16087098,0.18066916,0.35968298,0.35968298,0.81933087,0.64031702,0.45964786,42.994942,85.595955,85.595955,194.98117,152.38016,109.38521,3,1,0,0.20181996,0.16087098,1,-3.4136,188.37782,0,0,18.439579,0,0,0,0,37.736813,29.598944,4.5953398,44.867531,110.6131,0,0,32.897186,37.736813,18.439579,29.598944,161.31,0.56466961,4.7004399,2.4513547,7.3518362,237.9761,240.88872,0,0,0,0,51.916496,27.333998,125.68423,249.09599,281,23,68,0.22935703,0.0025515133,0.0,0,0,1 1197,P(O)(O)(=O)C(P(O)(O)=O)(O)CCN(CCCCC)C,Ibandronic acid,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,45.150238,0,0,3,5,8,0,0,0,42,7,15,19,9,72.254601,1.7203475,0,0,9,0,0,23,0,1,7,2,0,4.5382214,-2.7060814,-0.598351,0.57927769,2.8318129,-2.751431,-0.78771126,0.27696508,2.8375945,-2.4552903,-0.42274681,0.7003637,3.0209677,43.99976,9,0.5,0,41,0,18,12,9,0.5,41,0,15.319991,12.9257,6.7426405,6.7426405,8.4545069,9.2010221,3.0606601,3.0606601,0,0,0.87158203,10,0,-0.85913527,-0.44085249,0.10959225,2.6877816,-1.3054259,-0.39776102,-0.026422851,2.7011888,-0.53081012,-0.22132492,0.22479872,2.8938451,19,7.1358023,5.4791913,22.59063,8.5670366,6.6277208,10.18604,8,5,1,0,-1.235,0.18004,7.4226151,0,1,0,1,0,9,0,5.974,-5.974,2.5877936,-2.5877936,0.13794543,0.12896988,89.969276,8.701313,41.296692,0,10.324173,0,27.333998,45.132328,36.150303,0,0,31.458273,0,47.486565,0.65487051,0.47425213,0.23366629,0.34512949,0.52574784,0.1114632,221.24991,160.22746,78.944839,116.603,177.62544,37.658169,0.5,1,5.974,-5.974,0.2079009,0.13558754,0.38575923,0.23366629,0.23366629,0.61424077,0.7663337,0.38057449,130.32988,78.944839,78.944839,207.52304,258.90808,128.5782,5,1,0,0.2079009,0.13558754,1,-1.6404001,155.48064,3.1243138,0,36.879158,0,32.897186,0,0,75.473625,62.924957,6.9303999,44.867531,113.73742,0,0,0,75.473625,36.879158,95.822144,138.53,0.46811688,5.1699252,3.1726589,8.1863337,337.85291,366.26614,0,0,0,0,167.1409,27.333998,107.94174,319.23099,756,29,90,0.44456843,0.021084473,0.0,0,0,0 1198,P(O)(O)(=O)C(P(O)(O)=O)(O)Cc1cccnc1,Risedronic acid,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,33.628723,0,0,2,4,8,0,6,0,28,7,15,17,7,55.249222,1.9731865,0,0,7,0,0,11,0,1,7,2,0,2.8497534,-2.5096276,-0.64148861,0.6754384,2.8077748,-2.6192446,-1.231959,0.72155833,2.8121245,-2.3162332,-0.4807843,0.79399085,2.9944725,30.221277,4,0.23529412,6,28,0,17,6,4,0.23529412,22,0,13.319991,10.199568,4.0165076,4.612884,7.5782981,7.528214,1.9511237,2.5782983,0,0,0.9994905,7,0,-0.74925202,-0.44246921,0.1888667,2.4946704,-1.3054259,-0.53011101,0.0067596338,2.5138216,-0.49269241,-0.22678891,0.26733077,2.7137654,15.058824,4.9382715,3.2632675,15.813609,5.2022424,3.4463356,4.83919,8,5,1,0,-2.75,1.26789,6.1686001,0,1,6,1,1,4,0,6.2280002,-6.2280002,2.4320812,-2.4320812,0.14688265,0.13722315,42.022602,17.061544,49.998005,0,10.324173,0,27.333998,14.463444,12.254904,0,0,31.458273,5.6825762,47.486565,0.52618295,0.43142876,0.32790384,0.47381705,0.56857121,0.14591321,135.80049,111.34576,84.627411,122.28558,146.74033,37.658169,0.42857143,0.75,6.2280002,-6.2280002,0.19942197,0.12379576,0.36617166,0.43142876,0.32790384,0.63382834,0.56857121,0.3059245,94.503807,111.34576,84.627411,163.58228,146.74033,78.954857,4,1,1,0.19942197,0.12379576,1,-2.5148301,155.48064,16.78553,0,0,3.185575,18.868406,0,69.71508,0,29.598944,5.5605998,44.867531,127.39863,0,3.185575,0,88.583488,0,29.598944,148.17999,0.52255934,5.0874629,2.6952744,7.9128428,258.08609,283.25732,5.6825762,0,0,0,90.233032,27.333998,113.62431,283.11301,478,28,88,0.32972267,0.012503624,0.0,0,0,1 1199,P(O)(O)(=O)C(P(O)(O)=O)(O)Cn1ccnc1,Zoledronic acid,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,30.541929,0,0,2,4,8,0,5,0,26,7,15,16,4,53.731026,2.0665779,0,0,5,0,0,10,0,2,7,2,0,2.8737929,-2.5088515,-0.66443527,0.82618034,2.8133645,-2.5989101,-1.2262387,0.60563725,2.8283784,-2.3161077,-0.53403753,0.97939968,2.9936798,31.10807,4,0.25,5,26,0,16,6,4,0.25,21,0,12.612885,9.5694313,2.9391575,3.3284271,7.0782981,7.0966029,0.68688673,0.85355341,0,0,1.0537809,6,0,-0.83468127,-0.44153842,0.20512673,2.4685295,-1.3054259,-0.67721123,0.0030994625,2.4827616,-0.49512914,-0.23120943,0.32460684,2.6792669,14.0625,4.3491125,2.8311112,15.072286,4.6837826,3.0599103,4.4122066,9,5,1,0,-3.651,1.54655,5.5666718,0,1,5,1,1,4,1,6.0320001,-6.0310001,2.6210322,-2.6210322,0.13968223,0.12731178,33.491833,38.29847,45.562077,13.192325,10.324173,0,27.333998,0,0,0,0,37.14085,0,47.486565,0.51633334,0.33472022,0.33472022,0.48366666,0.66527975,0.14894643,130.54471,84.627411,84.627411,122.28558,168.20287,37.658169,0.5,1,6.0320001,-6.0310001,0.20590186,0.12783949,0.23458333,0.40095407,0.40095407,0.76541668,0.59904593,0.36446261,59.309772,101.37333,101.37333,193.52051,151.45695,92.147186,3,1,1,0.20590186,0.12783949,1,-2.9893999,155.48064,18.684622,0,0,0,0,0,51.214245,0,48.038521,5.0096998,44.867531,129.29773,0,0,0,69.653824,0,29.598944,153.11,0.54356444,5,2.5366576,7.7439194,252.83029,258.20355,5.6825762,0,0,0,60.898518,52.124516,113.62431,272.09,397,25,84,0.066184103,0.011099604,0.0,0,0,1 1200,P(O)(O)(=O)C(P(O)(O)=O)NC1CCCCCC1,Incadronic acid,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.921066,0,0,2,4,7,0,0,0,36,7,14,17,8,63.896904,1.7749139,0,0,8,0,0,19,0,1,6,2,0,2.6532667,-2.6775522,-0.63563085,0.63579363,2.7910604,-2.7794187,-0.81377584,0.61790562,2.8532569,-2.4322343,-0.47085652,0.74995738,3.0301936,38.306934,4,0.23529412,0,36,0,17,6,4,0.23529412,36,0,13.104448,11.185974,5.3973413,5.3973413,7.7103434,8.9384851,3.3164966,3.3164966,0,0,0.90367013,7,0,-0.79899412,-0.44408825,0.10308541,2.7345777,-1.3054259,-0.41116557,0.0067596338,2.7886586,-0.53222501,-0.23704706,0.2227895,2.9528086,15.058824,5.7600002,5.0176001,18.276489,7.0767527,6.2243509,7.6081285,7,5,1,0,-0.72899997,0.55870998,6.6316018,0,1,7,1,1,7,0,5.3839998,-5.3839998,2.2688842,-2.2688842,0.15155374,0.14776167,58.595978,0,49.915703,4.2653861,0,6.1869864,27.333998,17.402626,34.805252,0,0,31.595163,0,39.719025,0.61146271,0.45779413,0.2643027,0.38853726,0.54220587,0.12423456,164.98495,123.52206,71.314186,104.83517,146.29805,33.520985,0.42857143,0.75,5.3839998,-5.3839998,0.23068351,0.16716196,0.41480702,0.2643027,0.2643027,0.58519298,0.73569727,0.32089025,111.92329,71.314186,71.314186,157.89684,198.50594,86.582649,4,1,1,0.23068351,0.16716196,1,-1.2026,148.10616,0,3.9819686,0,0,0,0,0,113.21043,29.598944,6.1128898,44.867531,85.227875,18.01075,3.9819686,0,113.21043,0,29.598944,127.09,0.52255934,5.0874629,2.7654054,7.9022403,269.82013,317.80292,0,0,0,0,111.2911,27.333998,100.0574,287.189,504,25,84,0.58618116,0.0088054184,0.0,0,0,0 1201,P(O)(O)(=O)COC(Cn1c2ncnc(N)c2nc1)C,Tenofovir,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,1,1,Chen,4/5,Zhu Fourches LiuR LiuZ_SIDER Chen,Positive,1,37.513103,0,0,2,4,7,0,9,0,33,4,11,19,5,65.023071,1.9703962,0,0,9,0,0,14,0,5,4,1,0,1.8011217,-2.5561936,-0.62364435,0.59134912,2.593426,-2.5677733,-0.77196509,0.42970246,2.6346493,-2.3245769,-0.40513298,0.75572574,2.8276753,30.938898,5,0.25,10,34,0,20,7,5,0.25,24,0,14.043606,11.065034,5.6462646,6.1378284,8.8659916,7.2385073,1.4855986,1.6522652,1,1,0.88456529,10,0,-0.82632947,-0.42741507,0.092507973,2.442914,-1.3347332,-0.4156515,0.022573089,2.4860706,-0.52025443,-0.21719551,0.22615483,2.695266,15.39,6.1854935,4.2314048,13.104628,5.2168722,3.5422571,3.5981667,9,4,1,0,-1.59694,-0.90391999,6.8816485,1,1,10,1,2,5,1,5.4549999,-5.454,2.5289268,-2.5289268,0.12263792,0.13452333,12.796158,52.130337,94.074959,27.662369,0,0,13.666999,18.747677,0,0,0,32.776863,6.6511192,22.363268,0.73134077,0.28674832,0.21999967,0.26865923,0.71325165,0.048659559,205.4115,80.538933,61.791252,75.458252,200.33083,13.666999,0.5,1,5.4549999,-5.454,0.22768103,0.1650165,0.33406597,0.21999967,0.21999967,0.66593403,0.78000033,0.44593436,93.829025,61.791252,61.791252,187.04073,219.07849,125.24947,5,1,2,0.22768103,0.1650165,1,-0.85500002,97.944893,52.25568,17.468536,18.097094,0,0,0,37.430504,0,68.892982,6.6711998,33.433655,94.869621,0,6.4686494,6.187367,84.907822,18.097094,48.125488,136.38,0.5023343,5.321928,3.1970551,8.1737041,280.86975,324.69736,19.551485,0,0,17.742489,88.445015,85.629158,84.481384,287.216,761,25,98,0.059530947,0.11776133,0.0,0,0,1 1202,P(O)(O)(O)=O,Phosphate,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,8.8383789,0,0,2,3,4,0,0,0,8,4,8,5,0,11.245112,1.4056391,0,0,0,0,0,3,0,0,4,1,0,3.0237157,-2.1551702,-0.86767918,0.82853425,2.2726049,-2.2209597,-1.2602367,0.52726036,2.4210892,-1.8815304,-0.70860052,0.93906152,2.5477874,11.717621,0,0,0,7,0,4,4,0,0,7,0,4.5,3.0915298,0,0,2,2.3477225,0,0,0,0,1.3081795,2,0,-0.67524415,-0.53423846,0.26079911,1.4955622,-1.2940127,-0.7534501,-0.014156179,1.5980314,-0.40552032,-0.32033601,0.32831094,1.7392356,5,1,0,7.1550317,1.5854893,0,2.2688451,4,3,1,0,-1.734,1.1696,1.5194881,0,1,0,1,0,0,0,3.0139999,-3.013,0.96303678,-0.96303678,0.4239063,0.28965256,0,0,0,30.972517,0,0,18.713068,0,0,15.729136,0,0,29.789268,0,0.49054304,0.47811446,0.31289935,0.50945699,0.52188551,0.19655761,46.701656,45.518406,29.789268,48.502338,49.685585,18.713068,0.5,1,3.0139999,-3.013,0.50232249,0.25589114,0,0.47811446,0.47811446,1,0.52188551,0.52188551,0,45.518406,45.518406,95.203995,49.685585,49.685585,1,1,0,0.50232249,0.25589114,1,-1.9988,86.354675,0,0,0,0,0,0,0,0,16.694841,1.35764,22.433765,63.920906,0,0,0,0,0,16.694841,77.760002,0.90438145,3,0.9709506,4.25,95.203995,74.908676,0,0,0,0,0,18.713068,62.916546,97.993996,16,0,20,0.32343861,0.00043860349,0.0,0,0,0 1203,P(OC(Cn1ncnc1)(Cn1ncnc1)c1ccc(F)cc1F)(O)(O)=O,Fosfluconazole,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,46.100307,0,0,2,4,8,0,16,0,39,3,11,26,11,84.409477,2.1643455,0,0,13,0,2,13,0,6,4,1,0,1.883992,-2.565325,-0.63178605,0.62516773,2.6471295,-2.4850678,-0.59437287,0.7287876,2.7602787,-2.341666,-0.44346333,0.79047161,2.868624,33.57169,7,0.25,16,41,0,28,6,7,0.25,25,0,18.786245,13.94744,7.4556656,8.5960121,12.273405,8.6707211,2.6951406,3.4621084,0,0,0.93409407,9,0,-0.82728428,-0.42585739,0.025458235,2.663604,-1.294126,-0.34301504,0.050199896,2.7426677,-0.50928015,-0.2134072,0.19901907,2.9039469,20.727041,8.56633,5.5177011,16.41666,6.717454,4.29598,4.2414675,10,2,1,0,-2.0109999,-2.1071401,8.9183054,0,1,16,1,3,7,1,6.3140001,-6.3109999,2.6819532,-2.6819532,0.15360914,0.10387806,14.463444,56.242352,120.05094,20.648346,0,0,18.713068,12.254904,12.254904,15.729136,18.842079,39.848396,19.859512,0,0.77523822,0.34046006,0.17112839,0.22476178,0.65953994,0.053633388,270.48611,118.78893,59.707909,78.420975,230.11815,18.713068,0.44444445,0.80000001,6.3140001,-6.3109999,0.2397846,0.12216765,0.48788151,0.38191363,0.20195019,0.51211852,0.61808634,0.3101683,170.22531,133.25238,70.461853,178.68176,215.65471,108.21992,5,1,3,0.2397846,0.12216765,0.57692307,0.62690002,65.047699,70.450218,25.163666,0,3.185575,0,0,120.07167,0,83.494225,8.1049604,29.355396,142.98438,18.242037,3.185575,0,156.95082,0,16.694841,128.17999,0.41210872,5.8073549,2.9744961,9.181385,348.90707,413.5076,34.873203,0,0,0,132.092,117.87514,82.060616,386.255,1475,36,138,0.19051023,0.086569197,0.4,0,0,1 1204,P(OC(OC(=O)CC)C(C)C)(=O)(CCCCc1ccccc1)CC(=O)N1CC(CC1C(O)=O)C1CCCCC1,Fosinopril,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,I ,0,Rodgers,,,,3/4,Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,93.816475,0,0,3,5,6,0,6,0,85,2,8,39,26,123.85618,1.4571315,0,0,30,0,0,46,0,1,7,1,0,1.6751444,-2.8270643,-0.51615423,0.57980216,2.8433602,-2.7268052,-0.46377704,0.59017378,2.9141378,-2.5753176,-0.38983917,0.71222848,3.093437,67.411522,15,0.36585367,6,87,3,41,10,16,0.39024389,78,0,28.415638,24.651449,19.965891,20.924074,18.614012,16.632088,11.329735,12.44429,4,3,0.72712171,17,0,-0.8328076,-0.39526835,0.058697753,3.1246405,-1.2945318,-0.32915354,0.10026686,3.1576085,-0.53461748,-0.21605732,0.17032896,3.3484361,33.501488,16.588648,10.650519,30.192478,14.907804,9.5519123,11.541117,8,1,0,2,5.4239998,-6.4225898,15.602008,0,1,17,0,3,17,3,5.5949998,-5.5949998,3.4192848,-3.4192848,0.082590155,0.12090218,166.91676,57.141071,39.231194,0,10.324173,36.278957,0,54.41642,143.62149,0,15.729136,0,27.133842,28.504189,0.82350826,0.46505499,0.096044011,0.17649171,0.53494501,0.080447704,477.05609,269.40509,55.638031,102.24117,309.89215,46.60313,0.47058824,0.8888889,5.5949998,-5.5949998,0.1735478,0.12511171,0.72350639,0.23278244,0.12319611,0.27649361,0.76721758,0.15329751,419.12524,134.85022,71.367165,160.172,444.44702,88.804825,9,0,3,0.1735478,0.12511171,0.64102566,5.0510702,22.433765,23.874025,102.01664,75.903282,16.417963,18.868406,0,88.215919,169.81564,112.88215,14.99468,111.94193,3.1243138,38.617615,15.694046,0,276.89996,71.267769,112.88215,110.21,0.30278754,6.3575521,3.8338296,10.318009,579.29724,775.20996,47.52895,0,0,0,395.84399,68.199715,74.662788,563.672,5262,57,194,0.4811441,0.95431846,0.9,4,4,1 1205,P(OC1C(O)C(OC1CO)n1c2cc(C)c(cc2nc1)C)(OC(CNC(=O)CC[C@]1(/C=2/NC([C@@]3(N=C(\C(=C\4/N=C(\C=C\5/N=C(\C=2\C)C(CCC(=O)N)C/5(C)C)C(CCC(=O)N)[C@@]/4(CC(=O)N)C)\C)C(CCC(=O)N)[C@@]3(CC(=O)N)C)C)C1CC(=O)N)C)C)(O)=O,Hydroxocobalamin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,198.28937,0,0,3,5,18,0,9,0,180,12,30,90,50,293.69794,1.6316551,0,0,62,0,0,90,0,13,14,1,0,1.1183337,-2.7927425,-0.5191071,0.46546137,2.9051754,-2.8544436,-0.50444114,0.39413732,2.892035,-2.5625975,-0.35050261,0.64086449,3.1549146,123.90063,26,0.26804122,10,187,13,97,8,27,0.2783505,164,0,66.705284,54.149475,40.275291,42.263973,41.829678,32.064163,21.437159,23.596863,15,11,0.76677465,30,0,-0.83636814,-0.41530976,0.049500521,3.8460348,-1.3711646,-0.34847972,0.020157548,3.8695807,-0.537651,-0.22162218,0.17214337,4.0894666,75.766823,29.831024,15.723308,61.844265,24.291552,12.782875,16.692146,27,17,0,3,-3.4130001,-8.1859903,33.326157,0,1,42,0,7,31,5,18.549,-18.547001,8.986762,-8.986762,0.046126429,0.043664828,366.6684,112.37643,27.599186,131.76729,111.29506,0,18.713068,192.89018,93.738388,15.729136,0,5.6825762,131.41476,58.082443,0.74312878,0.39301297,0.1541757,0.25687122,0.606987,0.10269554,940.76898,497.53751,195.17978,325.18793,768.41943,130.00813,0.5,1,18.549,-18.547001,0.081621654,0.046853937,0.55842823,0.21320385,0.16660039,0.44157177,0.78679615,0.2749714,706.94611,269.90689,210.90892,559.01086,996.05005,348.10193,15,0,8,0.081621654,0.046853937,0.42222223,2.18854,327.9158,63.76635,221.73523,39.365837,24.014334,64.997978,0,74.003357,213.59229,383.28101,33.30212,214.31242,141.11864,53.664684,56.908932,201.6714,277.26755,84.447563,383.28101,460.01999,0.16308148,7.5999126,4.6080441,12.712564,1265.9569,1659.4875,129.53445,0,0,117.82009,678.86957,167.19849,305.94666,1272.453,45180,174,498,0.043266617,0.97613347,0.6,3,4,0 1206,P(OCC1OC(n2c3nc(F)nc(N)c3nc2)C(O)C1O)(O)(O)=O,Fludarabine ,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,A ,1,Rodgers,,,,2/3,Zhu LiuZ_SIDER Rodgers,Positive,1,41.569309,0,0,3,5,10,0,9,0,37,6,16,24,6,80.163651,2.1665852,0,0,10,0,1,13,0,5,7,1,0,1.6648624,-2.5205259,-0.63365245,0.75035578,2.7750158,-2.7074006,-0.75786173,0.54076505,2.6563773,-2.3260815,-0.47460255,0.84285092,2.9656069,32.964691,4,0.15384616,10,39,0,26,6,4,0.15384616,29,0,17.645901,12.693267,5.5938582,6.0330157,11.170523,8.0740652,1.9082483,2.0749149,4,4,0.99914175,11,0,-0.80400145,-0.42844236,0.16429578,2.6337681,-1.3347228,-0.63012272,0.013531865,2.59251,-0.52579784,-0.23583458,0.24837871,2.8566537,18.781065,6.9575,3.9077277,16.434933,6.0512128,3.3837659,4.1438031,12,6,0,2,-2.68594,-1.64698,7.6338677,1,1,15,0,3,5,2,7.5570002,-7.5549998,3.3952866,-3.3952866,0.12107433,0.11382291,8.5307722,32.012836,75.345238,41.234848,20.648346,0,36.715939,0,0,15.729136,23.273788,5.6825762,31.176603,18.038837,0.63597167,0.30448869,0.17801553,0.3640283,0.69551128,0.18601279,196.12662,93.90094,54.898014,112.2623,214.48798,57.364281,0.45454547,0.83333331,7.5570002,-7.5549998,0.20034406,0.11912641,0.24058525,0.30448869,0.26587304,0.75941473,0.69551128,0.49354169,74.193825,93.90094,81.992302,234.1951,214.48798,152.20279,6,1,3,0.20034406,0.11912641,1,-2.6986001,148.71535,52.25568,45.590828,20.926258,0,0,0,20.644976,6.0398216,33.982876,7.3037601,40.355282,160.60019,8.2633629,25.44577,6.187367,49.682716,20.926258,16.694841,186.07001,0.43739632,5.7004399,3.3115411,8.8771276,308.38892,365.52771,24.217457,0,0,17.742489,66.042221,96.837112,116.2812,365.21399,1330,38,132,0.066066392,0.11406077,0.0,0,0,1 1207,P(OCN1C(=O)C(NC1=O)(c1ccccc1)c1ccccc1)(O)(O)=O,Fosphenytoin,0,Zhu Calibration,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,48.803894,0,0,3,5,6,0,12,0,40,4,10,25,13,72.763992,1.8190998,0,0,16,0,0,15,0,2,6,1,0,1.8338339,-2.4286509,-0.64894301,0.69769239,2.5994909,-2.5233641,-0.53807992,0.72155833,2.5640759,-2.1419122,-0.49109584,0.85431087,2.8883169,31.308105,5,0.18518518,12,42,2,27,5,5,0.18518518,28,0,18.07914,13.796885,8.9806099,10.587576,11.843989,8.827177,4.5713673,6.4990187,0,0,0.84770381,10,0,-0.82498723,-0.41388425,0.079473063,2.6433928,-1.2939718,-0.32662174,0.13977735,2.6918833,-0.48797593,-0.21605732,0.19305076,2.9325409,19.753086,7.9349999,4.1352797,15.360947,6.1014657,3.1529338,3.7489717,8,3,1,0,1.175,-2.8608301,9.1886044,0,1,17,1,3,5,0,6.8709998,-6.8709998,2.5789425,-2.5789425,0.18812926,0.1359542,0,51.184631,28.061317,0,51.038418,0,18.713068,20.146215,122.54904,0,4.6659718,19.859512,0,27.270733,0.65972197,0.56622344,0.13721038,0.34027803,0.43377656,0.20306766,226.60718,194.49147,47.130245,116.88173,148.99744,69.751488,0.5,1,6.8709998,-6.8709998,0.22034638,0.11221074,0.51865065,0.56622344,0.1965867,0.48134935,0.43377656,0.28476262,178.15076,194.49147,67.525352,165.33817,148.99744,97.812805,5,1,3,0.22034638,0.11221074,1,0.79009998,83.058456,13.213054,30.783846,20.497431,6.37115,0,0,176.43184,0,40.557056,8.6468296,77.079826,45.738251,18.01075,6.37115,0,176.43184,30.58617,16.694841,116.17,0.42433795,5.7548876,3.1536746,9.0335598,343.48892,427.36389,31.799814,0,0,5.6825762,162.50203,75.652626,84.6698,362.27798,1371,42,134,0.053589683,0.14251892,0.0,0,0,0 1208,P(OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O)(OP(OP(O)(O)=O)(O)=O)(O)=O,Uridine Triphosphate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,50.961895,0,0,3,5,13,0,0,0,44,10,23,29,6,87.72406,1.9937286,0,0,9,0,0,15,0,2,15,3,0,1.9263681,-2.5311191,-0.59521621,0.71276957,2.7860157,-2.7463295,-0.98846787,0.54616374,2.7401574,-2.3324928,-0.47163334,0.81596184,2.982162,53.932106,8,0.26666668,0,45,3,30,10,8,0.26666668,42,0,22.198307,16.50086,5.1712084,5.585422,13.101573,11.736768,2.0302567,2.3164966,6,0,1.1085589,15,0,-0.79556501,-0.46480131,0.17406555,2.6528115,-1.3077255,-0.62542278,0.0021682321,2.5753939,-0.52592069,-0.24520086,0.23661704,2.8656247,25.262222,9.2403803,7.2772012,26.43675,9.6859713,7.6373744,8.8298483,17,7,0,2,-5.4990001,0.76560998,9.093174,0,1,11,0,2,9,4,11.018,-11.015,4.301558,-4.301558,0.10859606,0.089844055,37.53159,40.54361,14.714787,59.311646,20.648346,12.949531,73.57975,0,13.656375,0,47.187408,13.566921,58.088806,18.038837,0.51961023,0.3673301,0.21886459,0.48038977,0.63266987,0.26152518,212.94542,150.53835,89.694565,196.87219,259.27927,107.17763,0.46666667,0.875,11.018,-11.015,0.1374115,0.069995463,0.15402927,0.4380953,0.3673301,0.84597075,0.56190467,0.47864062,63.123909,179.53917,150.53835,346.6937,230.27844,196.15535,8,1,2,0.1374115,0.069995463,1,-5.3687,221.31038,13.213054,72.916252,20.926258,0,0,0,34.85754,0,73.946739,8.2949495,138.63399,139.12263,18.01075,25.44577,0,34.85754,31.014997,50.084522,258.92001,0.37091795,5.9068904,3.6828597,9.4097176,409.8176,436.72919,34.30357,0,0,5.6825762,83.54203,113.13519,177.22394,484.13998,2436,43,154,0.10478485,0.31876495,0.0,1,0,0 1209,P1(OCC(CO1)(C)C)(=O)C=1[C@H](C(C(OCCN(Cc2ccccc2)c2ccccc2)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1,Efonidipine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,97.722137,0,0,3,4,4,0,18,0,83,1,5,45,34,132.32692,1.5943003,0,0,34,0,0,38,0,3,7,1,0,1.3291948,-2.7331593,-0.49997559,0.54621184,2.7250648,-2.71347,-0.45794806,0.63425207,2.8206463,-2.4782631,-0.33200702,0.72178149,2.9916432,60.581867,10,0.20408164,18,87,4,49,5,11,0.22448979,65,0,32.191658,26.789595,21.195787,23.708532,21.471783,16.352499,10.81942,14.036042,1,0,0.75437146,17,0,-0.82687759,-0.39212024,0.036849543,3.0327518,-1.2933809,-0.26386139,0.11803626,3.1094408,-0.5268783,-0.18421458,0.17433661,3.2900035,36.284882,16.138861,9.1701326,29.499519,13.056046,7.3924174,8.5588236,10,1,0,2,6.3049998,-7.90589,17.499857,1,1,30,0,5,12,5,8.1529999,-8.1529999,3.3877552,-3.3877552,0.095144004,0.094819002,190.4688,89.434044,12.348065,0,0,21.408051,13.666999,66.422241,160.04439,0,0,15.729136,47.634861,11.8357,0.82468027,0.47960258,0.11955583,0.1753197,0.52039742,0.055763878,518.71753,301.66632,75.199699,110.27474,327.32596,35.07505,0.47058824,0.8888889,8.1529999,-8.1529999,0.17036673,0.10278425,0.69603789,0.43008813,0.12548445,0.30396211,0.56991184,0.17847766,437.80246,270.52213,78.928749,191.18982,358.47015,112.26107,9,1,5,0.17036673,0.10278425,1,6.4994001,43.568829,14.83108,48.705364,132.15337,6.37115,9.05548,4.4107962,247.00458,0,172.05661,17.207609,78.224747,0,72.070068,19.837427,5.513495,265.44415,88.963821,148.10353,122.92,0.27953976,6.6147099,3.890662,10.730867,628.99231,837.34076,38.628002,0,0,5.6825762,489.11661,64.810303,44.310577,631.66602,7250,77,240,0.35674682,0.93621093,1.0,4,4,0 1210,S(=O)(=O)(C)c1cc(C(=O)NCCN(CC)CC)c(OC)cc1,Tiapride,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,50.711033,0,0,2,3,5,0,6,0,46,1,6,22,14,75.441391,1.6400303,0,0,15,0,0,24,0,2,4,0,1,2.5378571,-2.6817148,-0.47272912,0.13537091,2.5752418,-2.7911534,-0.3339,0.123,2.5200524,-2.3993452,0.077739999,0.16163841,2.8497908,38.226967,8,0.36363637,6,46,1,22,7,9,0.40909091,39,0,16.750711,14.36543,10.560478,11.259149,10.328247,9.108098,3.9022474,4.7138734,0,0,0.75701427,11,0,-0.88754267,-0.4139356,-0.024629086,2.5717118,-1.1615241,-0.32892323,-0.037,2.5705214,-0.52161264,-0.082966797,-0.047862787,2.8263602,20.045454,9.333333,6.2040815,18.003777,8.337656,5.5206251,6.8231502,6,1,1,0,0.95300001,-2.27439,8.7752266,0,1,6,1,1,8,0,4.2309999,-4.2319999,2.4691246,-2.4691246,0.10323932,0.19145615,123.35262,48.514278,12.796158,29.342752,0,17.134132,0,38.639553,37.495354,6.5127993,0,0,13.566921,34.657169,0.81945825,0.3615126,0.1332114,0.18054172,0.6384874,0.047330324,296.6535,130.8718,48.224091,65.358223,231.13994,17.134132,0.45454547,0.83333331,4.2309999,-4.2319999,0.28456628,0.19139886,0.57439947,0.24632739,0.1332114,0.42560053,0.7536726,0.29238912,207.93935,89.173401,48.224091,154.07239,272.83832,105.8483,6,0,1,0.28456628,0.19139886,1,1.1703,29.010639,56.554787,6.8792672,73.758316,27.047791,68.625778,0,52.929554,0,71.895454,8.6225004,72.033905,14.124202,19.561485,8.4290028,0,52.929554,79.017097,140.60634,75.709999,0.43949699,5.4594316,3.3500071,8.6190958,362.01175,433.85309,48.0872,0,0,5.6825762,269.33502,19.46233,53.769775,328.43298,1152,32,104,0.31644425,0.14868134,0.0,0,0,1 1211,S(=O)(=O)(C)c1ccc(cc1)C=1COC(=O)C=1c1ccccc1,Rofecoxib,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,45.363102,0,0,1,1,3,0,12,0,36,0,3,22,16,55.327461,1.5368739,0,0,17,0,0,14,0,0,4,0,1,1.6185955,-2.4206667,-0.61029458,0.70238882,2.4484589,-2.4349463,-0.51975769,0.805125,2.4877865,-2.0516729,-0.44635156,0.85431087,2.7951374,24.654898,3,0.125,12,38,2,24,3,3,0.125,24,0,15.742276,12.760997,9.9032593,11.53517,10.465345,8.6196451,5.0856042,7.1910715,0,0,0.79159713,11,0,-0.88748926,-0.4162423,0.081896432,2.5126395,-0.8480559,-0.28540736,0.16445385,2.6016924,-0.47257969,-0.20170927,0.19305076,2.8128471,16.84375,6.8571429,3.7530863,13.288906,5.3445201,2.8994508,3.2283101,4,0,1,0,3.0910001,-4.34904,8.4841766,0,1,17,1,3,3,0,3.839,-3.8399999,2.0466154,-2.0466154,0.14416148,0.23098101,24.509808,64.079079,12.796158,20.72374,0,18.893101,0,31.135427,61.274521,6.5127993,0,0,13.566921,34.520279,0.76743907,0.51043022,0.16696259,0.23256093,0.48956975,0.065598346,221.03152,147.00995,48.0872,66.980301,141.00188,18.893101,0.45454547,0.83333331,3.839,-3.8399999,0.31362334,0.16927083,0.7074433,0.57977831,0.16696259,0.2925567,0.42022169,0.12559412,203.75204,166.98302,48.0872,84.259789,121.02882,36.172592,6,0,3,0.31362334,0.16927083,1,2.5576999,0,55.917152,41.741371,20.926258,6.37115,33.241909,0,165.15981,0,0,8.3766804,83.033791,0,1.5507339,6.37115,6.37115,158.78867,28.671722,38.570442,60.439999,0.46637034,5.5849624,3.2554903,8.6188564,288.01184,397.12247,45.583443,0,0,0,208.73819,23.725054,45.583443,314.36099,1061,34,118,0.19639686,0.35169944,0.0,0,0,1 1212,S(=O)(=O)(CC)c1cc(C(=O)NC[C@@H]2N(CCC2)CC)c(OC)cc1N,Amisulpride,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,57.331409,0,0,2,4,5,0,6,0,52,2,7,25,16,85.799149,1.6499836,0,0,17,0,0,27,0,3,4,0,1,1.9857297,-2.6507111,-0.4725036,0.38077965,2.7408943,-2.77914,-0.3339,0.48801723,2.7281272,-2.372015,-0.15216711,0.54768062,3.0075901,40.846588,7,0.26923078,6,53,1,26,4,8,0.30769232,46,0,18.61252,15.856994,11.474691,12.120955,11.834065,10.213188,5.1354108,5.8637033,1,0,0.7642113,12,0,-0.88562328,-0.42666325,-0.021222718,2.7436018,-1.3345979,-0.38496408,0.081664786,2.7485597,-0.52642715,-0.14601699,0.09456861,2.9951367,21.301775,9.2739229,5.0416665,18.974983,8.2192183,4.4513788,6.2383809,7,3,1,0,1.141,-2.5476501,9.7943983,1,1,11,1,2,8,0,4.9809999,-4.9819999,2.7547274,-2.7547274,0.098814532,0.17152464,124.06441,52.779667,32.468349,19.296389,0,17.134132,0,56.042179,18.747677,6.5127993,0,0,20.21804,34.657169,0.81145477,0.35656047,0.14368217,0.18854521,0.64343953,0.044863049,309.91147,136.17787,54.87521,72.009346,245.74295,17.134132,0.5,1,4.9809999,-4.9819999,0.24171853,0.18065034,0.56034034,0.218814,0.14368217,0.43965966,0.78118598,0.29597747,214.00565,83.569618,54.87521,167.91518,298.3512,113.03996,6,0,2,0.24171853,0.18065034,1,1.2851,61.907825,56.554787,10.861236,72.552299,27.047791,36.934601,0,35.286369,37.736813,74.652206,9.7735395,72.033905,14.124202,19.561485,12.410972,2.7567475,105.92036,77.811081,108.91517,101.73,0.41335541,5.7004399,3.3800168,9.0040627,381.92081,483.48672,48.0872,0,0,23.425066,264.64316,19.46233,71.512268,369.48599,1539,40,126,0.091753095,0.15405516,0.1,0,0,1 1213,S(=O)(=O)(CC)c1cc(C(=O)NC[C@H]2N(CCC2)CC)c(OC)cc1,Sultopride,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,55.564617,0,0,2,3,5,0,6,0,50,1,6,24,16,80.494507,1.6098902,0,0,17,0,0,26,0,2,4,0,1,1.9277896,-2.6507032,-0.53138828,0.38282552,2.7408829,-2.77912,-0.45949811,0.41435748,2.7281189,-2.37201,-0.21137571,0.5022102,3.0075724,40.413383,7,0.28,6,51,1,25,4,8,0.31999999,44,0,17.742277,15.356994,11.552042,12.250712,11.423382,10.007846,5.2187438,6.0303698,1,0,0.75609934,12,0,-0.8863892,-0.42222089,-0.00369824,2.7188573,-1.1616006,-0.36624113,0.078633666,2.7203426,-0.52642804,-0.16050063,0.083800815,2.9670832,20.313601,9.087347,5.0192595,18.416325,8.201849,4.515625,6.2936635,6,1,1,0,1.778,-2.8267701,9.5247526,0,1,11,1,2,8,0,4.2309999,-4.2319999,2.4801261,-2.4801261,0.10278475,0.19052993,136.31932,57.045052,8.5307722,19.296389,0,17.134132,0,56.042179,18.747677,6.5127993,0,0,13.566921,34.657169,0.82232487,0.35211608,0.1310963,0.17767513,0.64788389,0.046578825,302.49417,129.52675,48.224091,65.358223,238.32565,17.134132,0.5,1,4.2309999,-4.2319999,0.28456628,0.19139886,0.60846788,0.24241626,0.1310963,0.39153209,0.75758374,0.26043579,223.82639,89.173401,48.224091,144.02603,278.67902,95.801933,6,0,2,0.28456628,0.19139886,1,1.7029001,29.010639,56.554787,10.861236,72.552299,27.047791,36.934601,0,52.929554,37.736813,71.895454,9.3323002,72.033905,14.124202,19.561485,12.410972,0,90.666367,77.811081,108.91517,75.709999,0.42571631,5.643856,3.3750415,8.8813944,367.85242,468.81537,48.0872,0,0,5.6825762,273.75208,19.46233,53.769775,354.47101,1404,37,120,0.11487933,0.18215692,0.2,0,0,0 1214,S(=O)(=O)(CCc1cc2c([nH]cc2CC2N(CCC2)C)cc1)c1ccccc1,Eletriptan,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,1/3,LiuR LiuZ_SIDER,Negative,0,62.760616,0,0,2,3,3,0,15,0,53,1,4,27,22,79.260857,1.4954878,0,0,22,0,0,26,0,2,2,0,1,1.2790654,-2.6067226,-0.58976197,0.67016011,2.7244024,-2.6710134,-0.49896869,0.74679333,2.7357786,-2.3334448,-0.46342087,0.81703156,2.9929883,37.539383,6,0.2,16,56,0,30,4,6,0.2,40,0,18.85516,16.504599,13.516144,15.070704,13.026807,11.249709,7.2109962,9.1573982,1,1,0.72486639,14,0,-0.88613117,-0.39374402,0.079897039,2.7875338,-0.96098655,-0.30344313,0.15435724,2.8566923,-0.52732223,-0.19720359,0.18517445,3.0636606,20.280001,8.7885342,4.7755103,17.027645,7.3267546,3.9602103,4.6206436,4,1,1,0,4.1729999,-4.1301398,11.096077,0,1,21,1,4,7,0,4.0970001,-4.098,2.1923587,-2.1923587,0.11579146,0.21553303,113.02518,47.089787,8.5307722,19.296389,0,4.1846013,0,91.461838,49.019615,6.5127993,0,0,0,32.153416,0.90212625,0.48252094,0.086602829,0.097873747,0.51747906,0.011270912,334.93637,179.14767,32.153416,36.338017,192.12672,4.1846013,0.5,1,4.0970001,-4.098,0.29387358,0.19765739,0.72130793,0.43661213,0.131338,0.27869207,0.56338787,0.14735405,267.80316,162.10291,48.76244,103.47122,209.17149,54.708786,7,0,4,0.29387358,0.19765739,0.66666669,3.82094,0,51.296001,27.646765,35.673141,6.37115,72.184731,0,163.07693,37.736813,0,10.98535,48.171688,3.1243138,18.336264,10.353119,4.7171016,233.83345,35.673141,39.776455,53.169998,0.41024774,5.9068904,3.6209092,9.1972742,371.27438,527.72205,32.016521,0,0,5.6825762,306.19427,6.5127993,37.6991,382.52798,2018,40,146,0.38516968,0.75565737,0.4,1,0,0 1215,S(=O)(=O)(CCn1c(ncc1[N+](=O)[O-])C)CC,Tinidazole,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,32.156307,1,0,0,1,3,0,5,0,29,0,3,16,7,56.020844,1.9317533,0,0,8,0,0,13,0,3,4,0,1,2.5147586,-2.5910928,-0.44975778,0.25602657,2.656076,-2.6536443,-0.29414722,0.32079303,2.5800066,-2.2929273,0.017017962,0.54303515,2.9482722,25.24369,5,0.3125,5,29,1,16,6,5,0.3125,23,0,12.344935,9.8980494,5.6986704,5.9831276,7.3710093,6.5618348,1.9957819,2.1927054,0,0,0.88350719,8,0,-0.91040397,-0.41017851,-0.019270357,2.4571109,-0.85329145,-0.33816314,0.029610481,2.4308023,-0.50548857,-0.097585112,0.19586383,2.678952,14.0625,5.5576558,3.7692308,12.55043,4.9199724,3.316473,3.8592358,7,0,1,0,0.37599999,-1.41527,5.7973876,1,1,5,1,1,5,0,2.9779999,-2.977,2.3063607,-2.3063607,0.1306503,0.20750687,63.087669,8.5307722,21.326929,51.292992,11.190562,0,11.190562,0,4.0280342,5.6825762,6.5127993,0,0,65.947571,0.6449675,0.33028185,0.26507273,0.35503247,0.66971815,0.089959741,160.46178,82.170982,65.947571,88.328697,166.61949,22.381124,0.5,1,2.9779999,-2.977,0.36601746,0.21834061,0.6166923,0.33289343,0.28791356,0.38330773,0.66710657,0.095394157,153.42717,82.820709,71.63015,95.363304,165.96976,23.733158,4,1,1,0.36601746,0.21834061,1,0.80081999,0,73.941925,6.8792672,85.402138,2.3279202,0,0,17.214357,0,87.419525,5.8151202,55.257305,18.684622,50.935009,2.3279202,2.3279202,35.653934,34.467129,73.531296,97.779999,0.54356444,5,2.8436399,7.7056289,248.79047,279.87888,37.6991,0,0,0,139.01306,62.824974,37.6991,247.27499,450,21,78,0.054092307,0.052466769,0.0,0,0,0 1216,S(=O)(=O)(C[C@](O)(C(=O)Nc1cc(C(F)(F)F)c(cc1)C#N)C)c1ccc(F)cc1,Bicalutamide,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,7/7,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,51.551102,0,0,3,5,5,0,12,0,43,2,7,29,20,86.967766,2.0225062,0,0,18,0,4,14,0,2,4,0,1,1.9683442,-2.5585556,-0.62076104,0.65162528,2.7015533,-2.7359738,-0.53807992,0.75111181,2.536155,-2.3206985,-0.43655178,0.79158831,2.9378507,28.870897,5,0.16666667,12,44,1,30,5,8,0.26666668,30,1,22.03517,15.604334,10.248559,11.828063,13.259004,9.5486193,5.1629543,6.9384718,1,0,0.91751873,15,0,-0.88398683,-0.46911693,0.09474019,2.6205401,-1.0101738,-0.34125102,0.2140014,2.6151896,-0.5108726,-0.20909689,0.19305076,2.8708391,25.262222,9.6465025,6.7383409,19.718363,7.4585853,5.1737347,5.0714169,6,2,1,0,2.50176,-5.3491302,9.8045673,0,1,12,1,2,6,0,6.0669999,-6.0669999,3.0764294,-3.0764294,0.13608967,0.1535743,44.005516,54.574287,17.551617,8.6190128,21.001547,17.134132,9.0455017,80.022194,0,6.5127993,53.468395,11.908636,13.566921,39.920956,0.70164782,0.54434866,0.17331314,0.29835221,0.45565134,0.12503907,264.75381,205.3999,65.396507,112.57769,171.93161,47.181183,0.46666667,0.875,6.0669999,-6.0669999,0.19845064,0.11208175,0.53699392,0.55930227,0.28345439,0.46300611,0.44069773,0.17955172,202.62473,211.04237,106.95627,174.7068,166.28914,67.750526,8,0,2,0.19845064,0.11208175,1,3.1910839,25.385227,71.441223,39.862503,64.894669,6.37115,1.5507339,7.7595162,123.50229,0,95.923218,9.3982296,72.033905,116.28503,18.431269,22.972897,20.767498,123.50229,22.492348,40.20528,107.26,0.37091795,5.9068904,3.6443443,9.4164829,377.33151,469.06726,63.325935,0,0,5.6825762,238.85458,39.761837,82.575432,430.37799,2378,47,152,0.16902505,0.31467023,0.9,2,1,1 1217,S(=O)(=O)(N(C)c1nc(-c2ccc(F)cc2)c(\C=C\C(O)CC(O)CC(O)=O)c(n1)C(C)C)C,Rosuvastatin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,moderate hepatotoxic,1,LiuZ_OBrien,,,,,,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien,Positive,1,68.959206,0,0,3,5,8,0,12,0,61,4,12,33,21,108.79688,1.7835554,0,0,22,0,1,28,0,3,6,0,1,2.1681354,-2.5863669,-0.5499258,0.54404223,2.6171076,-2.6403096,-0.4939602,0.55689055,2.6376035,-2.3629513,-0.37446803,0.70230478,2.8637078,43.866795,10,0.29411766,12,62,2,34,6,10,0.29411766,48,0,24.921921,19.621101,14.110366,15.430357,15.28962,12.019209,6.5483828,8.0705166,2,2,0.80340046,14,0,-0.83883828,-0.40356055,0.076433994,2.7577021,-0.95690578,-0.3811087,0.073102541,2.8505847,-0.52509117,-0.21506245,0.16687909,3.053292,29.231834,12.807997,8.8642664,24.305285,10.58482,7.2932639,7.7959714,9,3,1,0,1.522,-4.3639598,12.295942,0,1,13,0,2,9,2,7.0689998,-7.0689998,3.0136509,-3.0136509,0.08695893,0.12980609,107.33698,52.634258,21.817003,10.105608,51.696259,14.708499,0,42.325989,118.53149,0,0,11.908636,13.566921,34.667774,0.73597282,0.46109134,0.12548175,0.26402721,0.53890866,0.13854545,352.75134,221.00081,60.14333,126.54809,258.29861,66.404755,0.5,1,7.0689998,-7.0689998,0.18856981,0.098033667,0.57495791,0.34569055,0.19300278,0.42504206,0.65430945,0.23203929,275.577,165.68927,92.506119,203.72241,313.61014,111.2163,7,0,2,0.18856981,0.098033667,0.72727275,2.4017,52.289013,89.488213,52.561275,25.385227,5.9423227,64.588364,4.4107962,94.158241,55.379993,83.511238,12.26792,72.033905,99.301628,36.024807,23.290417,7.8414154,125.95274,25.388649,137.88113,140.92,0.33706582,6.0874629,3.6391225,9.8270016,479.29941,599.38354,43.381676,0,0,0,308.44006,40.495682,97.649361,481.54498,3228,51,166,0.061720088,0.41888016,0.7,3,4,1 1218,S(=O)(=O)(N(CC(C)C)CC(O)C(NC(OC1CCOC1)=O)Cc1ccccc1)c1ccc(N)cc1,Amprenavir,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,78.349754,0,0,2,4,5,0,12,0,70,3,8,35,24,113.16384,1.6166263,0,0,25,0,0,35,0,3,6,0,1,1.6803939,-2.7247064,-0.56108528,0.62323141,2.6970959,-2.8659394,-0.53807992,0.67874396,2.6472163,-2.4574602,-0.42056954,0.71550459,2.9687238,51.508244,11,0.2972973,12,72,1,37,9,13,0.35135135,59,0,25.424074,20.985958,15.748194,17.225405,16.645905,13.21428,8.1148796,9.8870134,3,3,0.75914019,15,0,-0.81484222,-0.39001176,0.075144276,2.9259884,-1.3343045,-0.35153347,0.13903178,2.9088197,-0.53086179,-0.21605732,0.18466157,3.175699,29.554419,14.235294,9.3566246,25.377325,12.166085,7.9694457,8.8212194,9,4,1,1,2.385,-4.1195402,13.560583,1,1,17,0,3,11,3,7.5229998,-7.5219998,3.1712978,-3.1712978,0.11392918,0.12308202,118.48808,111.10458,17.238026,8.6190128,10.324173,4.1846013,19.199511,57.313297,98.769875,0,0,45.583443,2.503756,17.059307,0.80631429,0.43345422,0.12764123,0.1936857,0.56654578,0.066044472,411.53287,221.22968,65.146507,98.85479,289.15799,33.708286,0.46666667,0.875,7.5229998,-7.5219998,0.19234347,0.11964903,0.60838419,0.35626602,0.12764123,0.39161584,0.64373398,0.26397461,310.51178,181.83379,65.146507,199.87589,328.55389,134.72939,8,0,3,0.19234347,0.11964903,0.51428574,2.40277,76.293167,57.006886,45.559784,78.731674,7.5963712,20.41914,0,158.78867,18.868406,93.270996,13.32327,94.033684,26.903788,23.972281,20.104841,2.7567475,229.42265,86.048309,73.29277,131.19,0.32906306,6.2094536,3.6640811,10.009933,510.38766,666.06403,48.0872,0,0,23.425066,356.34412,31.808876,85.079185,505.63599,3813,50,176,0.066799618,0.4112871,0.3,2,4,1 1219,S(=O)(=O)(N(CC(C)C)CC(O)C(NC(OC1[C@H]2[C@@H](OC1)OCC2)=O)Cc1ccccc1)c1ccc(N)cc1,Darunavir,,,,,,,,LiuZ_PLOS_SIDER,5,1,,,,,,,,,,,,,,3/3,Zhu LiuR LiuZ_SIDER,Positive,1,84.005341,0,0,2,4,6,0,12,0,75,3,9,38,25,121.62329,1.6216439,0,0,27,0,0,37,0,3,7,0,1,1.4213641,-2.7248094,-0.55496043,0.60914594,2.8209198,-2.86639,-0.50233525,0.65352374,2.7457535,-2.4577808,-0.42814174,0.73486233,3.0250931,55.610661,11,0.2682927,12,78,1,41,9,13,0.31707317,65,0,27.285881,22.548906,16.902895,18.380104,18.129068,14.352351,8.7815466,10.55368,5,3,0.7695412,16,0,-0.81307971,-0.39212331,0.06795115,2.9777524,-1.3343047,-0.33780348,0.13415176,2.9543655,-0.53382349,-0.21605732,0.16836348,3.220459,30.947056,14.254459,8.5119162,26.908428,12.345451,7.3516827,8.7420177,10,4,1,1,2.4360001,-4.3680801,14.446087,1,1,21,0,4,10,2,8.0830002,-8.0819998,3.51229,-3.51229,0.10287105,0.11113255,122.75347,110.46503,22.142954,19.773922,10.324173,4.1846013,19.199511,57.313297,98.769875,0,0,45.583443,2.503756,19.563063,0.80968285,0.42009586,0.12702435,0.19031714,0.57990414,0.063292779,431.21857,223.73344,67.650261,101.35855,308.84366,33.708286,0.5,1,8.0830002,-8.0819998,0.17901769,0.11135858,0.59905422,0.34612367,0.12702435,0.40094581,0.6538763,0.27392146,319.04254,184.33754,67.650261,213.53456,348.23956,145.88429,8,1,4,0.17901769,0.11135858,0.55263156,2.3752699,76.293167,57.006886,65.086174,78.731674,12.007167,20.41914,0,158.78867,18.868406,93.270996,14.15957,105.03357,26.903788,28.383078,28.631344,2.7567475,229.42265,86.048309,73.29277,140.42,0.31455502,6.3575521,3.7582679,10.24492,532.57709,711.68768,50.590958,0,0,23.425066,358.55267,46.517376,87.582939,547.67297,4771,57,198,0.033452746,0.66545767,0.4,3,3,1 1220,S(=O)(=O)(N(CC(C)C)CC(OP(O)(O)=O)C(NC(OC1CCOC1)=O)Cc1ccccc1)c1ccc(N)cc1,Fosamprenavir,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,85.052551,0,0,3,5,8,0,12,0,75,5,13,39,24,131.66348,1.7555131,0,0,25,0,0,36,0,3,9,1,1,1.8400941,-2.7273211,-0.58589822,0.64291197,2.7091992,-2.8611052,-0.53807992,0.69297487,2.657655,-2.461127,-0.45479009,0.75170672,2.9795253,62.955452,13,0.31707317,12,77,1,41,10,15,0.36585367,64,0,28.631182,23.591309,15.748194,17.225405,18.330355,15.487228,8.1148796,9.8870134,3,3,0.81257141,15,0,-0.81483471,-0.39212355,0.076535776,2.9911656,-1.3343118,-0.38738593,0.12526123,2.9813216,-0.53040308,-0.21605732,0.19169442,3.2411549,33.501488,15.464328,11.305785,30.560959,14.071745,10.269262,11.026821,12,5,0,2,1.498,-3.90712,14.912287,1,1,17,0,3,13,3,9.6370001,-9.6350002,3.7264609,-3.7264609,0.11037605,0.10119714,118.48808,111.10458,17.238026,29.267359,0,4.1846013,37.912579,57.313297,98.769875,15.729136,0,45.583443,27.02924,9.2917662,0.78318059,0.44362903,0.14321163,0.21681944,0.55637097,0.073607795,447.91037,253.71677,81.904449,124.00163,318.19522,42.097179,0.46666667,0.875,9.6370001,-9.6350002,0.15710284,0.093409441,0.54293627,0.37474447,0.17071436,0.4570637,0.62525553,0.28634936,310.51178,214.32086,97.633591,261.40021,357.59113,163.76663,8,1,3,0.15710284,0.093409441,0.56410259,1.4495699,115.95564,57.006886,52.481415,78.731674,7.5963712,20.41914,0,158.78867,18.868406,109.96584,14.34565,123.38908,44.1325,23.972281,20.104841,2.7567475,229.42265,86.048309,89.98761,177.72,0.30278754,6.3575521,3.6115711,10.348104,571.91199,720.6936,52.753174,0,0,23.425066,356.34412,50.521946,123.36565,585.61499,4787,55,198,0.044916954,0.5880695,0.4,3,4,1 1221,S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(O)=O,Probenecid,0,Zhu Calibration,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,0,Ekins,NA ,,Rodgers,,,,1/5,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers(NA),Negative,0,42.757069,0,0,1,2,4,0,6,0,38,2,6,19,12,62.604908,1.6474975,0,0,13,0,0,19,0,1,4,0,1,2.618134,-2.6756921,-0.47099918,0.45896292,2.6052015,-2.7133632,-0.44741479,0.48144928,2.6236763,-2.3900311,-0.23718813,0.56011349,2.9193022,30.184933,7,0.36842105,6,38,1,19,8,7,0.36842105,31,0,14.466255,11.981745,8.6378279,9.3889055,8.9290876,7.705862,4.4855809,5.3805399,0,0,0.77940637,10,0,-0.80605882,-0.38337439,0.027909748,2.5621414,-0.93471211,-0.36158788,0.097302571,2.5904768,-0.52522135,-0.17403282,0.11603653,2.8278162,17.052631,7.6952662,4.5,15.483842,6.9478073,4.0449853,5.6620393,5,1,1,0,2.2390001,-2.3257999,7.5355749,0,1,6,1,1,6,0,3.9790001,-3.9779999,1.5757164,-1.5757164,0.18483287,0.2078353,96.53936,17.061544,0,0,10.324173,18.893101,0,50.894459,54.89798,0,0,32.016521,13.566921,7.7675405,0.72656041,0.52703202,0.17668135,0.27343959,0.47296801,0.096758239,219.39334,159.14342,53.350983,82.56826,142.81818,29.217274,0.5,1,3.9790001,-3.9779999,0.3636592,0.21342383,0.61957443,0.35287666,0.17668135,0.38042557,0.64712334,0.20374422,187.08769,106.5552,53.350983,114.87392,195.4064,61.52293,5,0,1,0.3636592,0.21342383,1,2.1954999,0,57.435711,6.6407428,62.264381,27.047791,1.5507339,0,70.572739,37.736813,66.652031,7.27421,72.033905,1.5185606,26.935961,3.185575,0,108.30955,44.624619,73.29277,74.68,0.48546076,5.2479277,3.1189888,8.1992311,301.96161,366.12994,32.016521,0,0,0,200.66002,24.814108,59.150364,285.36398,728,29,90,0.2609753,0.0090253605,0.0,0,0,0 1222,S(=O)(=O)(N)Cc1noc2c1cccc2,Zonisamide,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,3/3,Zhu LiuR LiuZ_SIDER,Positive,1,26.920343,1,0,0,1,3,0,9,0,22,1,4,14,7,43.352608,1.9705731,0,0,8,0,0,8,0,2,3,0,1,1.9560457,-2.3994274,-0.56260717,0.62226361,2.5110972,-2.615118,-0.46116051,0.72101772,2.4816604,-2.0786958,-0.40825862,0.78073692,2.8184779,16.477655,2,0.13333334,10,23,0,15,4,2,0.13333334,13,0,10.181798,7.9905615,4.5165076,5.2675848,6.5614614,5.6143408,2.4309037,3.3914115,0,0,0.89874768,7,0,-0.79384822,-0.40356398,0.064376093,2.2692676,-1.3482031,-0.4185276,0.13086356,2.3469839,-0.44499999,-0.18424489,0.18356973,2.5505879,10.515555,3.8677685,2.5344,9.2005367,3.3466356,2.1743021,2.1993461,5,2,1,0,0.19,-2.2014799,5.1868472,0,1,10,1,2,2,0,3.3069999,-3.3069999,1.2938179,-1.2938179,0.18511176,0.27365991,27.343634,19.270084,8.5307722,15.158071,10.677375,0,0,24.509808,35.395069,0,9.0437498,32.016521,0,5.9023595,0.74129933,0.56890583,0.20185998,0.25870067,0.43109414,0.056840673,139.25119,106.86751,37.918884,48.596256,80.979935,10.677375,0.42857143,0.75,3.3069999,-3.3069999,0.40308437,0.29573631,0.52106589,0.56890583,0.27653041,0.47893408,0.43109414,0.20240365,97.880905,106.86751,51.945534,89.966545,80.979935,38.021008,4,0,2,0.40308437,0.29573631,1,0.88270003,31.291433,67.768288,6.6407428,0,2.7567475,9.7341213,0,77.981911,0,17.233564,5.10252,57.905807,19.596598,0,2.7567475,38.700607,87.806305,0,6.6407428,86.190002,0.61744827,4.9068904,2.6371682,7.3119183,187.84744,236.13857,42.901787,0,0,20.13512,89.926628,24.466488,63.036903,212.229,293,17,74,0.22914286,0.041665561,0.0,0,0,1 1223,S(=O)(=O)(N)c1cc(C(=O)NC[C@@H]2N(CCC2)CC=C)c(OC)c(OC)c1,Veralipride,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,56.799824,0,0,2,4,6,0,6,0,51,2,8,26,16,87.345894,1.7126645,0,0,17,0,0,25,0,3,5,0,1,2.0010312,-2.6306167,-0.5802108,0.47063962,2.735709,-2.771584,-0.56115985,0.55334324,2.7218163,-2.3523936,-0.34999061,0.68395764,3.0023558,40.576176,8,0.2962963,6,52,2,27,4,9,0.33333334,44,0,19.319626,15.842592,11.052042,12.120955,12.31141,9.7802496,4.5376935,5.6565967,1,0,0.78610659,12,0,-0.85423183,-0.41342074,-0.036853235,2.7197888,-1.3483021,-0.4015128,0.11094883,2.7228129,-0.52642602,-0.2068316,0.12560476,2.96767,22.29081,9.9722996,5.75,19.728735,8.7809401,5.0445299,6.6629548,8,3,1,0,0.55874002,-2.8048799,9.9260979,0,1,12,1,2,9,0,6.0089998,-6.0110002,2.5185235,-2.5185235,0.11324707,0.13913597,145.25803,82.168365,16.917038,8.6190128,0,17.134132,0,30.594952,12.254904,22.301268,9.0437498,32.016521,13.566921,5.1444035,0.82820594,0.3162446,0.12841865,0.17179409,0.6837554,0.043375429,327.15732,124.92272,50.727848,67.861977,270.09659,17.134132,0.5,1,6.0089998,-6.0110002,0.24080546,0.16270171,0.40266666,0.31143335,0.23879281,0.59733331,0.68856668,0.35854053,159.06111,123.02218,94.327766,235.95819,271.99713,141.63043,6,0,2,0.24080546,0.16270171,0.65384614,0.73140001,71.301964,56.554787,10.622711,55.318733,27.047791,72.318466,0,52.929554,37.736813,42.58765,9.8044395,72.033905,25.12409,19.561485,17.6544,31.291433,90.666367,60.577518,109.50927,110.96,0.40176207,5.7548876,3.421906,9.1211653,395.01932,487.80789,50.590958,0,0,25.817696,270.67603,23.05514,76.408653,383.46899,1715,40,130,0.21379869,0.19916497,0.2,0,0,0 1224,S(=O)(=O)(N)c1cc(C(=O)NC[C@H]2N(CCC2)CC)c(OC)cc1,Sulpiride,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,51.144238,0,0,2,4,5,0,6,0,46,2,7,23,14,78.683678,1.7105148,0,0,15,0,0,23,0,3,4,0,1,1.9076602,-2.6506443,-0.55975026,0.50582922,2.7408776,-2.7791512,-0.52231044,0.56007946,2.7281129,-2.3719902,-0.35594106,0.67250735,3.0075397,36.473763,6,0.25,6,47,1,24,4,7,0.29166666,40,0,17.03517,14.227237,9.8449354,10.543606,10.862721,9.1418209,4.5116372,5.3232632,1,0,0.78636569,11,0,-0.85905898,-0.40868971,0.0054643163,2.6848314,-1.3483002,-0.384967,0.13692135,2.6772189,-0.52642423,-0.20114528,0.14957656,2.9293962,19.326389,8.3927336,4.9886622,17.443169,7.5379133,4.4639754,5.7167435,7,3,1,0,0.495,-2.58548,8.8655968,0,1,11,1,2,7,0,5.2090001,-5.21,2.0790801,-2.0790801,0.13598739,0.16854489,132.11911,57.045052,0,8.6190128,0,17.134132,0,56.042179,18.747677,0,9.0437498,32.016521,13.566921,2.6406472,0.81163418,0.38059714,0.13898434,0.1883658,0.61940283,0.049381461,281.61679,132.05769,48.224091,65.358223,214.91731,17.134132,0.45454547,0.83333331,5.2090001,-5.21,0.27778843,0.18771593,0.4988094,0.28306693,0.1650489,0.5011906,0.71693307,0.33614171,173.0744,98.217155,57.267841,173.9006,248.75786,116.63277,6,0,2,0.27778843,0.18771593,1,0.55669999,60.302074,56.554787,10.622711,55.318733,27.047791,36.934601,0,52.929554,37.736813,38.569443,8.6969404,72.033905,14.124202,19.561485,12.410972,31.291433,90.666367,60.577518,75.350624,101.73,0.43892586,5.5849624,3.3203685,8.7563362,346.97501,434.18985,48.0872,0,0,25.817696,226.55908,23.05514,73.9049,341.43201,1251,34,116,0.1273019,0.094758473,0.0,0,0,1 1225,S(=O)(=O)(N)c1cc(Nc2nc(N(C)c3cc4nn(C)c(c4cc3)C)ccn2)ccc1C,Pazopanib,1,Zhu LD,,,1,1,LiuR_2015,,,,,,,,,,,,,,1,1,Chen,3/3,Zhu LiuR Chen,Positive,1,64.500237,0,0,3,5,5,0,21,0,54,2,7,31,19,92.831848,1.7191083,0,0,21,0,0,23,0,7,2,0,1,1.2972342,-2.3882129,-0.57552499,0.47664109,2.4099092,-2.5761063,-0.51388395,0.53755593,2.4627299,-2.0620577,-0.37284118,0.6976679,2.7488508,38.219761,5,0.14705883,22,57,0,34,3,5,0.14705883,35,0,22.336134,18.473461,13.118802,14.853006,14.630049,11.085429,5.3480763,7.3289351,0,0,0.77717501,15,0,-0.8487497,-0.42189339,-0.010658545,2.6160357,-1.3482808,-0.38214171,0.077780038,2.7271304,-0.48978969,-0.18674164,0.16898173,2.9182787,24.134949,9.7001152,5.3994489,18.866566,7.5165024,4.1571689,4.5745349,9,3,1,0,1.865,-5.4495301,11.922186,0,1,22,1,4,5,1,6.9289999,-6.9289999,2.2528903,-2.2528903,0.12703833,0.12006214,140.82007,55.286083,19.809576,0,15.681574,4.1846013,0,134.26347,0,0,18.46479,43.518566,0,0,0.85328579,0.45424485,0.10073072,0.14671418,0.54575515,0.04598346,368.64398,196.24683,43.518566,63.384743,235.78189,19.866175,0.46666667,0.875,6.9289999,-6.9289999,0.20883244,0.14114591,0.57249457,0.37233722,0.15897764,0.42750543,0.62766278,0.26852778,247.33411,160.86038,68.682907,184.69463,271.16833,116.01171,8,0,4,0.20883244,0.14114591,0.67741936,3.49824,34.415749,118.19308,6.6407428,0,5.9423227,34.447922,0,145.43375,0,109.28973,12.16619,48.171688,52.010635,4.6750479,5.9423227,63.759796,140.71664,0,139.08714,119.03,0.36875206,6.0874629,3.7661464,9.5941191,432.02872,562.97229,52.802715,0,0,25.817696,292.97467,36.977745,78.620415,437.52798,2938,52,170,0.20847026,0.66963273,0.5,4,4,1 1226,S(=O)(=O)(N)c1cc(cc(N2CCCC2)c1Oc1ccccc1)C(O)=O,Piretanide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.032272,0,0,2,4,4,0,12,0,43,3,7,25,16,75.174225,1.7482378,0,0,17,0,0,18,0,2,5,0,1,1.8267174,-2.457222,-0.64360654,0.68513715,2.6653879,-2.5759623,-0.53807992,0.76517737,2.6986027,-2.2206104,-0.45027879,0.85431087,2.9459698,30.347727,5,0.18518518,12,45,1,27,3,5,0.18518518,32,0,18.026733,14.199394,9.8698788,11.242276,11.859192,9.3269053,5.3153839,6.9494896,0,0,0.81681454,10,0,-0.83883697,-0.41300222,0.082197599,2.679899,-1.3483385,-0.40330842,0.16445385,2.7597015,-0.52623183,-0.21504277,0.19305076,2.949724,19.753086,8.3471403,4.8379841,16.255177,6.8098564,3.9214492,4.4278169,7,3,1,0,2.138,-3.84339,9.3338146,0,1,17,1,3,6,0,5.559,-5.5599999,2.1690185,-2.1690185,0.14494395,0.15098339,87.851372,59.479218,0,0,18.782692,14.708499,4.1846013,54.167339,36.764713,0,9.0437498,32.016521,16.070677,7.7675405,0.7255857,0.45719969,0.16387527,0.27441433,0.54280031,0.11053906,247.30638,155.83054,55.85474,93.530533,185.00638,37.675793,0.5,1,5.559,-5.5599999,0.26029861,0.17589928,0.58585566,0.45437396,0.18306331,0.41414437,0.54562604,0.23108105,199.68123,154.86742,62.394733,141.15569,185.9695,78.760956,5,0,3,0.26029861,0.17589928,1,2.4247,45.415634,55.917152,6.6407428,62.264381,27.047791,1.5507339,0,123.50229,37.736813,13.243604,9.2737503,72.033905,10.999887,30.060274,13.672431,34.048183,161.23911,44.624619,6.6407428,109.93,0.42433795,5.7548876,3.0674679,9.0514421,340.83691,443.6821,32.016521,0,0,20.13512,212.88519,27.317863,79.285484,362.40601,1361,38,132,0.065182388,0.30449024,0.0,0,0,0 1227,S(=O)(=O)(N)c1cc(cc(NCCCC)c1Oc1ccccc1)C(O)=O,Bumetanide,1,Zhu LD,0,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,3/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,52.36586,0,0,4,6,4,0,12,0,45,4,8,25,16,77.59832,1.7244071,0,0,17,0,0,20,0,2,5,0,1,2.151597,-2.6034787,-0.62507945,0.67751467,2.53861,-2.5805094,-0.54272407,0.74703658,2.6456923,-2.3420758,-0.44868892,0.81770992,2.8086591,31.21414,8,0.30769232,12,46,1,26,6,8,0.30769232,33,0,18.449383,14.545074,10.162772,11.53517,11.824718,9.2815027,5.522491,7.1565967,0,0,0.79923689,11,0,-0.82339734,-0.41147652,0.10323586,2.6010799,-1.3483368,-0.35654938,0.17949364,2.6958749,-0.52720022,-0.21504584,0.21289746,2.8705437,21.301775,9.7962961,6.2823148,17.92477,8.1806145,5.2162561,5.8654256,7,4,1,0,2.7349999,-4.2042599,9.5511656,0,1,12,1,2,8,0,5.5900002,-5.5910001,2.2661917,-2.2661917,0.13872573,0.1445093,78.924431,59.479218,8.6190128,0,18.782692,14.708499,4.1846013,45.466026,64.213699,0,9.0437498,32.016521,16.207567,7.7675405,0.73938817,0.48611161,0.15578608,0.26061183,0.51388836,0.10482574,265.74615,174.7151,55.991631,93.667427,184.69846,37.675793,0.45454547,0.83333331,5.5900002,-5.5910001,0.2588551,0.17492399,0.61960459,0.43127006,0.17398237,0.38039541,0.56872994,0.20641303,222.69429,155.0043,62.531624,136.71927,204.40926,74.187645,6,0,2,0.2588551,0.17492399,1,3.0365,42.291321,73.927902,6.6407428,43.824806,27.047791,1.5507339,0,123.50229,37.736813,46.569618,9.4688196,72.033905,10.999887,26.935961,13.672431,52.058933,161.23911,26.185041,39.966759,118.72,0.41335541,5.7004399,3.2041166,9.0393438,359.41357,455.9624,32.016521,0,0,25.817696,221.99414,27.317863,84.968063,364.422,1446,37,124,0.072518833,0.38034967,0.0,0,0,0 1228,S(=O)(=O)(N)c1cc(ccc1OC)CC(NCCOc1ccccc1OCC)C,Tamsulosin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,-1,0,Chen,1/4,Zhu LiuR LiuZ_SIDER Chen,Negative,0,62.980206,0,0,2,4,5,0,12,0,56,2,7,28,20,90.557739,1.6171024,0,0,20,0,0,28,0,2,5,0,1,1.6732451,-2.6457319,-0.55734318,0.58820367,2.5783954,-2.7909698,-0.50999427,0.65865433,2.5428793,-2.3749259,-0.40585053,0.72803909,2.8453302,42.833797,11,0.37931034,12,57,0,29,6,11,0.37931034,45,0,20.570704,17.290565,12.947229,14.242276,13.345885,10.671322,6.1116428,7.7171102,1,1,0.75529742,16,0,-0.84395099,-0.40043393,0.040445771,2.6536033,-1.3483402,-0.36008418,0.13574275,2.6963308,-0.51875204,-0.20212477,0.15089495,2.9052253,24.271107,12,7.9867673,21.554678,10.608004,7.0372243,8.1661463,7,3,1,0,2.27474,-4.01336,11.072886,0,1,12,1,2,11,1,5.467,-5.4699998,2.3904636,-2.3904636,0.13044176,0.14323303,127.85373,89.617989,25.536053,8.458519,0,0,4.1846013,85.169922,36.764713,0,9.0437498,32.016521,0,7.6481595,0.89713836,0.40029436,0.093045376,0.10286161,0.59970564,0.009816234,382.44467,170.64307,39.664684,43.849285,255.65089,4.1846013,0.5,1,5.467,-5.4699998,0.26467898,0.17879342,0.63426739,0.33049002,0.1142602,0.36573264,0.66950995,0.25147244,270.38434,140.88589,48.708431,155.90961,285.40805,107.20118,8,0,2,0.26467898,0.17879342,1,2.3408699,82.301849,48.171688,10.622711,60.292095,3.185575,55.803009,0,123.50229,0,82.382317,10.86419,48.171688,32.999664,19.561485,22.897827,31.291433,142.3707,60.292095,108.67664,99.879997,0.38060221,5.8579812,3.8147502,9.2833891,426.29395,540.8717,37.024036,0,0,20.13512,323.828,12.609365,62.841732,408.51898,2488,40,136,0.032672424,0.49311611,0.3,0,0,0 1229,S(=O)(=O)(N)c1cc2S(=O)(=O)NC(Nc2cc1C(F)(F)F)Cc1ccccc1,Bendroflumethiazide,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,49.714104,0,0,2,3,4,0,12,0,41,3,7,27,17,88.24353,2.1522813,0,0,15,0,3,14,0,3,4,0,2,1.7657081,-2.6323941,-0.5140003,0.57469755,2.6130524,-2.7918663,-0.48041865,0.64393705,2.5634623,-2.3118331,-0.3865895,0.72234982,2.9239206,32.525898,3,0.10344828,12,43,0,29,3,4,0.13793103,31,0,20.03517,15.119636,8.3259087,9.6209555,12.376977,10.515707,4.5771856,6.2213283,1,1,0.96388197,12,0,-0.88760012,-0.3845273,0.054364897,2.702656,-1.3483027,-0.39889887,0.18722686,2.7160609,-0.50206983,-0.18436959,0.17369954,2.9662385,21.702734,7.679584,4.9507437,19.537109,6.8840961,4.4240189,4.9813089,7,4,1,0,1.80276,-4.1614199,9.3280535,0,1,17,1,3,3,0,7.737,-7.737,2.3242407,-2.3242407,0.18356551,0.16476053,54.476315,38.476715,22.360512,2.2085397,0,0,17.414705,31.78377,61.274521,34.546043,44.769657,32.016521,0,0.13689101,0.85398132,0.60250068,0.094718128,0.1460187,0.39749932,0.051300563,289.89609,204.5274,32.153416,49.568119,134.93678,17.414705,0.5,1,7.737,-7.737,0.1870234,0.12640558,0.46138984,0.61873895,0.32836783,0.53861016,0.38126102,0.21024233,156.62534,210.03972,111.46912,182.83885,129.42447,71.369743,6,0,3,0.1870234,0.12640558,1,1.93687,47.69643,114.35413,16.834627,0,6.37115,21.969873,7.7595162,123.50229,0,47.637089,9.0812397,96.343376,44.880341,27.265982,9.9242916,52.058933,142.3707,0,13.281486,118.36,0.40063059,5.8579812,3.3577561,9.2336283,339.4642,437.21121,64.033043,0,0,33.892902,190.7252,31.401779,97.925949,421.41998,1752,46,150,0.067363039,0.25966325,0.0,1,1,1 1230,S(=O)(=O)(N)c1cc2S(=O)(=O)NCNc2cc1C(F)(F)F,Hydroflumethiazide,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,33.393345,0,0,2,3,4,0,6,0,28,3,7,20,10,67.096161,2.3962915,0,0,8,0,3,8,0,3,4,0,2,2.3059595,-2.5410728,-0.41838223,0.51757401,2.5729585,-2.7237477,-0.38550407,0.56366217,2.5408354,-2.2066402,-0.25832894,0.70079404,2.8759849,25.966656,1,0.047619049,6,29,0,21,3,2,0.095238097,23,0,15.344935,11.155534,4.3618073,4.9307213,8.9274874,7.9729781,1.9047005,2.588335,0,0,1.1124443,7,0,-0.89140326,-0.39678919,0.0023720528,2.5304654,-1.3482997,-0.49116904,0.22116184,2.5273099,-0.47991419,-0.17532705,0.17005317,2.7779551,16.371881,5.0253062,3.2766211,16.052498,4.9219551,3.2067039,3.950484,7,4,1,0,-0.16124,-2.1568201,6.2808309,0,1,11,1,2,1,0,6.8429999,-6.8429999,1.9570975,-1.9570975,0.21800162,0.19725502,42.573959,17.149784,22.360512,2.2085397,0,0,17.414705,38.557255,0,34.546043,44.769657,32.016521,0,0.13689101,0.80309319,0.59597212,0.12772781,0.19690683,0.40402788,0.069179028,202.16576,150.02637,32.153416,49.568119,101.7075,17.414705,0.42857143,0.75,6.8429999,-6.8429999,0.21145697,0.14291978,0.23377325,0.5821889,0.44280541,0.76622677,0.4178111,0.32342136,58.848644,146.55667,111.46912,192.88522,105.1772,81.416107,4,0,2,0.21145697,0.14291978,1,0.3256,47.69643,114.35413,13.281486,18.01075,3.185575,3.1014678,7.7595162,35.286369,0,47.637089,6.17454,96.343376,44.880341,27.265982,3.185575,52.058933,35.286369,18.01075,13.281486,118.36,0.48464775,5.3923173,2.7331748,8.4014025,251.73387,297.80817,64.033043,0,0,33.892902,93.665695,45.001736,97.925949,331.29498,703,35,112,0.03798826,0.043599602,0.0,0,0,0 1231,S(=O)(=O)(N)c1ccc(-n2nc(cc2-c2ccc(cc2)C)C(F)(F)F)cc1,Celecoxib,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,,,,1,Ekins,,,,,,,5/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Positive,1,48.730103,0,0,2,3,3,0,17,0,40,1,4,26,20,78.577515,1.9644378,0,0,17,0,3,14,0,3,2,0,1,1.6869076,-2.325495,-0.62216789,0.69889909,2.3897088,-2.5720878,-0.53807992,0.80591482,2.4685965,-1.993363,-0.49986199,0.85431087,2.7218058,26.709898,3,0.10714286,17,42,0,28,3,4,0.14285715,25,0,19.11252,14.343064,9.6961527,11.328063,12.05368,8.9773312,5.2200847,7.2818418,0,0,0.87575549,12,0,-0.81587708,-0.38768524,0.080169797,2.5373871,-1.3482726,-0.3031131,0.1737565,2.6470435,-0.47889569,-0.20412143,0.19305076,2.8233032,20.727041,7.7879934,4.8994083,16.263817,6.0477204,3.7763617,3.7830391,5,2,1,0,3.11676,-5.8439698,9.2867546,0,1,17,1,3,3,0,5.7360001,-5.7360001,1.9196509,-1.9196509,0.22710395,0.12335873,66.858139,51.787575,0,6.6995511,0,4.1846013,9.0455017,55.51239,51.228157,0,54.190697,32.016521,0,0,0.86351895,0.58200389,0.096574023,0.13648105,0.41799608,0.039907027,286.27652,192.94777,32.016521,45.246628,138.57538,13.230103,0.5,1,5.7360001,-5.7360001,0.25226638,0.1705021,0.60999429,0.65242386,0.2802422,0.39000568,0.34757614,0.10976349,202.22723,216.29359,92.906769,129.29591,115.22954,36.389137,6,0,3,0.25226638,0.1705021,1,3.8254199,31.291433,66.611267,6.6407428,0,5.9423227,1.5507339,7.7595162,167.48773,0,78.206352,9.0229197,48.171688,63.31992,9.3102503,5.9423227,39.990505,158.78867,0,39.966759,77.980003,0.41210872,5.8073549,3.3687842,9.122283,331.52313,435.48456,41.437561,0,0,20.13512,245.15665,10.105608,61.572681,381.37799,1654,41,142,0.20068133,0.31731632,0.3,0,2,1 1232,S(=O)(=O)(N)c1ccc(N)cc1,Sulfanilamide,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,22.598345,1,0,0,1,2,0,6,0,19,2,4,11,6,37.200848,1.9579394,0,0,6,0,0,8,0,2,2,0,1,2.4274511,-2.3269503,-0.62364709,0.7200259,2.3536563,-2.5727658,-0.53807992,0.80591482,2.3625102,-1.972265,-0.49986199,0.85431087,2.7203453,13.901656,1,0.090909094,6,19,0,11,3,1,0.090909094,13,0,8.4831276,6.505343,3.309401,3.9831276,4.9990187,4.4295216,1.8213673,2.6329932,0,0,0.87475419,6,0,-0.81249905,-0.3968057,0.092916839,2.1324615,-1.348462,-0.39151827,0.16445385,2.1898918,-0.4173418,-0.20392758,0.19305076,2.4228778,9.090909,3.1640625,2.5,7.9519534,2.7270658,2.1264603,1.9714092,4,4,1,0,-0.338,-1.33237,4.242661,1,1,6,1,1,1,0,3.7869999,-3.7869999,1.0360838,-1.0360838,0.27210855,0.29172164,58.552994,17.061544,17.238026,0,0,4.1846013,0,24.509808,0,0,9.0437498,32.016521,0,6.6511192,0.74682349,0.42669207,0.22845337,0.25317651,0.57330793,0.024723157,126.40612,72.221199,38.667645,42.852245,97.037163,4.1846013,0.5,1,3.7869999,-3.7869999,0.38209665,0.25825191,0.45472088,0.59622228,0.281885,0.54527915,0.40377772,0.26339415,76.965309,100.91561,47.711391,92.293053,68.342758,44.581661,3,0,1,0.38209665,0.25825191,1,-0.083800003,64.188622,48.171688,6.6407428,0,0,1.5507339,0,70.572739,0,2.7567475,4.2227602,48.171688,0,1.5507339,0,34.048183,103.46992,0,6.6407428,86.18,0.68403846,4.4594316,2.3829169,6.5980496,169.25836,196.86446,32.016521,0,0,37.877609,74.118134,10.105608,69.894135,172.20799,152,13,54,0.07797306,0.0039706733,0.0,0,0,1 1233,S(=O)(=O)(N)c1ccc(N2S(=O)(=O)CCCC2)cc1,Sultiame,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,38.143101,0,0,1,2,4,0,6,0,32,1,5,18,10,61.477749,1.9211797,0,0,10,0,0,14,0,2,4,0,2,1.9363408,-2.70064,-0.56734037,0.60504961,2.723264,-2.7700331,-0.5090735,0.69667274,2.6921947,-2.4218612,-0.40497378,0.77402103,3.0232973,29.576899,2,0.10526316,6,33,0,19,3,2,0.10526316,27,0,13.388906,11.244875,6.1378284,6.8115549,8.3054781,8.594429,3.3213673,4.1329932,0,0,0.90016246,9,0,-0.79290122,-0.39821407,0.054131184,2.5559931,-1.3482761,-0.44682977,0.12942101,2.5840521,-0.5172416,-0.18203492,0.166113,2.8419011,14.409972,5.1747918,3.3217993,14.966059,5.386899,3.4638455,4.4789252,6,2,1,0,-0.38800001,-2.07743,6.8653731,0,1,12,1,2,3,0,4.8800001,-4.8800001,1.4588318,-1.4588318,0.19316846,0.16671957,96.252678,17.061544,8.5307722,10.677375,0,4.1846013,0,28.593189,24.509808,0,9.0437498,64.033043,0,0,0.74050558,0.47997773,0.24357653,0.25949442,0.52002227,0.015917884,194.66911,126.17979,64.033043,68.217651,136.70697,4.1846013,0.44444445,0.80000001,4.8800001,-4.8800001,0.29651639,0.20040983,0.52938533,0.48036277,0.27797821,0.47061464,0.51963723,0.19263643,139.1684,126.28101,73.076797,123.71836,136.60576,50.641567,5,0,2,0.29651639,0.20040983,1,0.264,32.809994,96.343376,13.281486,35.673141,0,1.5507339,0,70.572739,37.736813,2.7567475,6.8182001,96.343376,0,3.0692947,0,34.048183,108.30955,35.673141,13.281486,97.540001,0.52150291,5.2479277,2.9880543,8.0293207,262.88678,322.56845,64.033043,0,0,20.13512,143.81918,20.211216,84.168167,290.36401,607,28,96,0.027303051,0.031509869,0.0,0,0,0 1234,S(=O)(=O)(N)c1ccc(cc1)CN,Mafenide,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,25.691931,1,0,0,1,3,0,6,0,22,2,5,12,7,41.236729,1.8743968,0,0,7,0,0,10,0,2,2,0,1,2.3861647,-2.3790929,-0.62627131,0.71729237,2.3758342,-2.5736513,-0.53807992,0.80591482,2.4191866,-2.0763648,-0.49986199,0.85431087,2.7267196,16.08807,2,0.16666667,6,22,0,12,3,2,0.16666667,16,0,9.1902342,7.21245,4.0165076,4.6902347,5.5370235,4.902648,2.1749206,3.0412414,0,0,0.84157413,7,0,-0.83167303,-0.3968057,0.091254413,2.2178545,-1.3482697,-0.3849602,0.16445385,2.2720101,-0.48874301,-0.20403142,0.19305076,2.4959626,10.083333,3.8062284,2.7777777,9.3530807,3.5045276,2.542752,2.7315106,4,4,1,0,-0.41,-1.27641,4.7326994,0,1,6,1,1,2,0,4.0209999,-4.0209999,1.1195644,-1.1195644,0.25174704,0.29127741,73.576538,17.061544,17.238026,0,0,4.1846013,0,26.718348,0,0,9.0437498,32.016521,0,6.6511192,0.77021748,0.39910752,0.20734382,0.22978251,0.60089248,0.02243869,143.6382,74.429741,38.667645,42.852245,112.06071,4.1846013,0.42857143,0.75,4.0209999,-4.0209999,0.35986072,0.24620742,0.43436581,0.55297279,0.25583827,0.56563419,0.44702718,0.30979595,81.005074,103.12415,47.711391,105.48537,83.366302,57.773987,4,0,1,0.35986072,0.24620742,1,0.059099998,64.188622,48.171688,6.6407428,0,3.185575,1.5507339,0,70.572739,0,18.439579,4.5911598,48.171688,0,1.5507339,3.185575,64.188622,89.012314,0,6.6407428,86.18,0.65002245,4.5849624,2.5793397,6.8382902,186.49045,221.29362,32.016521,0,0,20.13512,89.926628,10.105608,69.894135,186.235,201,15,58,0.053966004,0.0089132152,0.0,0,0,0 1235,S(=O)(=O)(N1CCCC1)Cc1cc2c([nH]cc2CCN(C)C)cc1,Almotriptan,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,54.393826,0,0,1,2,3,0,9,0,48,1,4,23,17,75.740036,1.5779175,0,0,17,0,0,25,0,3,2,0,1,1.5430973,-2.6035964,-0.30463639,0.28442964,2.704706,-2.6762838,-0.31679422,0.34840551,2.717509,-2.3194895,-0.033859506,0.40248325,3.014678,38.426174,6,0.23999999,10,50,0,25,5,6,0.23999999,40,0,16.449383,14.694818,11.259149,12.087576,10.954327,9.7793493,4.9838157,6.0244045,0,0,0.73788208,12,0,-0.8647151,-0.36066398,-0.0025434168,2.7114198,-0.95487744,-0.32219842,0.017949149,2.7765727,-0.52623183,-0.10821228,0.052272346,2.9953139,17.811199,7.4861112,4.3456788,16.165211,6.762928,3.9121463,4.7532239,5,1,1,0,1.858,-2.0176799,9.3606081,0,1,15,1,3,6,0,4.1880002,-4.1880002,1.6464536,-1.6464536,0.13333635,0.21887438,127.93742,17.061544,8.5307722,8.6190128,10.677375,0,0,120.53659,17.402626,0,0,32.016521,0,0.13689101,0.8750993,0.49601436,0.09376394,0.12490068,0.50398564,0.031136747,300.08798,170.09264,32.153416,42.830788,172.82613,10.677375,0.5,1,4.1880002,-4.1880002,0.31829035,0.20272206,0.52111459,0.28182703,0.14219822,0.47888538,0.71817297,0.33668718,178.69998,96.643784,48.76244,164.21878,246.27498,115.45635,6,0,3,0.31829035,0.20272206,0.65217394,2.4639699,0,52.814564,23.426271,55.318733,6.37115,84.662781,0,74.861008,37.736813,17.233564,9.4192495,48.171688,4.6428747,16.78553,6.37115,4.7171016,143.9827,55.318733,72.43512,56.41,0.45137304,5.643856,3.3881705,8.7408838,342.91876,454.64175,32.016521,0,0,5.6825762,274.95764,10.105608,37.6991,335.47198,1257,32,122,0.14245355,0.33306682,0.0,0,0,0 1236,S(=O)(=O)(N1CCN(CC1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1,Sildenafil,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Fourches LiuR LiuZ_SIDER,Positive,1,71.431793,0,0,2,4,7,0,11,0,63,1,8,33,20,107.74464,1.7102325,0,0,22,0,0,30,0,6,4,0,1,1.5006738,-2.7618351,-0.29733035,0.26030174,2.6693728,-2.8828821,-0.34142372,0.33484209,2.594017,-2.4669173,-0.012855494,0.47851163,2.976578,50.066212,7,0.19444445,11,66,2,36,4,7,0.19444445,53,0,23.750347,20.275604,14.681798,15.68987,15.755588,12.616585,6.0058007,7.1221218,0,0,0.77708441,15,0,-0.8609271,-0.39078125,-0.093912028,2.8225088,-1.1688361,-0.37522045,-0.03391543,2.8319857,-0.52436525,-0.11808272,0.097505882,3.0940881,26.074074,10.947668,5.4043913,21.999702,9.1855068,4.5160918,6.1235886,10,1,1,0,0.294,-3.81058,12.545944,0,1,22,0,4,8,2,6.3600001,-6.3600001,2.7242982,-2.7242982,0.10391778,0.12636292,174.35312,65.899734,17.890114,15.318564,0,17.134132,0,89.327232,27.44899,0,9.4210396,37.6991,13.566921,2.6406472,0.84907401,0.38263032,0.11452457,0.15092598,0.61736971,0.036401417,399.65878,180.10393,53.906666,71.040802,290.59567,17.134132,0.46666667,0.875,6.3600001,-6.3600001,0.22751573,0.13349056,0.51754802,0.23576942,0.14877272,0.48245198,0.76423055,0.33367926,243.60965,110.97657,70.02726,227.08995,359.72302,157.06268,8,0,4,0.22751573,0.13349056,1,1.88827,29.010639,78.840843,6.6407428,94.68457,32.561287,70.10186,0,52.929554,18.868406,107.54939,12.5014,72.033905,50.86787,19.561485,13.942498,2.7567475,90.666367,102.27128,139.08714,109.13,0.3512581,6.1699252,3.5908723,9.8234701,470.69958,610.72644,63.190815,0,0,5.6825762,343.86511,34.245701,68.87339,474.586,3086,59,178,0.30309543,0.75433975,0.6,2,1,1 1237,S(=O)(=O)(N1CCN(CC1)CC)c1cc(C=2NC(=O)c3n(N=2)c(nc3C)CCC)c(OCC)cc1,Vardenafil,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,74.525375,0,0,2,4,7,0,11,0,66,1,8,34,20,111.37831,1.6875502,0,0,23,0,0,32,0,6,4,0,1,1.4856713,-2.7758262,-0.29436833,0.28822985,2.6810355,-2.891047,-0.34878075,0.3462835,2.5830572,-2.4822583,-0.012848373,0.48628271,2.9854512,52.252625,8,0.21621622,11,69,2,37,4,8,0.21621622,56,0,24.457455,20.982712,15.388906,16.396976,16.293592,13.219099,6.9629078,8.073245,0,0,0.76928079,16,0,-0.85950637,-0.39001265,-0.093250774,2.8468716,-1.169883,-0.37879536,-0.030553918,2.838161,-0.52438855,-0.11751658,0.099801302,3.1143899,27.046019,11.588477,5.6433778,22.939709,9.7776461,4.7440209,6.596951,10,1,1,0,1.133,-4.3806601,13.021997,0,1,22,0,4,9,2,6.2950001,-6.2950001,2.7069049,-2.7069049,0.10458577,0.1271746,168.34651,65.899734,11.190562,26.509127,0,17.134132,0,98.028549,37.495354,9.4210396,0,37.6991,13.566921,2.6406472,0.85440421,0.40753987,0.11047995,0.14559579,0.59246016,0.035115842,416.89087,198.85161,53.906666,71.040802,289.08008,17.134132,0.5,1,6.2950001,-6.2950001,0.22986497,0.13486895,0.60280323,0.22744285,0.14351857,0.39719677,0.77255714,0.2536782,294.1268,110.97657,70.02726,193.80489,376.95511,123.77763,8,0,4,0.22986497,0.13486895,1,1.82219,29.010639,78.963364,6.6407428,113.12415,34.889206,37.082146,0,52.929554,18.868406,138.54749,12.8844,72.033905,50.86787,19.561485,16.270418,0,90.666367,120.71085,139.94481,109.13,0.34317648,6.2094536,3.6653731,9.904088,487.93167,635.15558,63.190815,0,0,5.6825762,348.48303,45.436264,68.87339,488.61301,3398,61,182,0.11264266,0.82033932,0.5,2,0,0 1238,S(=O)(=O)(NC(=O)C)c1ccc(N)cc1,Sulfacetamide,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,28.253929,1,0,0,1,3,0,6,0,24,2,5,14,7,46.06493,1.9193722,0,0,8,0,0,10,0,2,3,0,1,2.4810069,-2.3622928,-0.64516366,0.45018178,2.440964,-2.5774732,-0.54121071,0.5192861,2.3783934,-2.0405633,-0.37857372,0.6655432,2.7725434,18.36607,2,0.14285715,6,24,1,14,3,3,0.21428572,17,0,10.767585,8.3362408,4.809401,5.5604777,6.4155207,5.2889113,2.3213673,3.2103434,0,0,0.86209255,8,0,-0.8219319,-0.39592615,0.0087923203,2.245127,-1.3342931,-0.41781345,0.090951286,2.2612603,-0.46840614,-0.20195214,0.17828164,2.5226502,12.071428,4.6799998,3.5918367,9.7383537,3.7075453,2.8060892,2.5789561,5,3,1,0,0.082999997,-1.5383,5.3011909,1,1,6,1,1,1,0,4.1729999,-4.1729999,1.3729702,-1.3729702,0.22269014,0.40462482,44.005516,30.011074,25.857038,10.105608,0,0,4.1846013,43.257484,0,32.016521,2.5295215,0,0,20.21804,0.88499379,0.46196187,0.095284782,0.11500622,0.53803813,0.019721437,187.78278,98.021568,20.21804,24.402641,114.16384,4.1846013,0.5,1,4.1729999,-4.1729999,0.34675294,0.21567218,0.51138836,0.50883943,0.25809544,0.48861164,0.49116057,0.23051621,108.50915,107.9683,54.764084,103.67626,104.21711,48.912178,4,0,1,0.34675294,0.21567218,1,0.093599997,49.302185,53.430473,30.502958,0,0,1.5507339,0,70.572739,0,36.082764,5.1856899,72.033905,0,17.955732,0,2.7567475,103.46992,5.2587838,39.966759,89.260002,0.59167278,4.8073549,2.7410436,7.3053617,212.18541,248.51741,45.583443,0,0,25.817696,103.52658,23.05514,71.401138,214.245,307,18,68,0.19485901,0.0067162537,0.0,0,0,0 1239,S(=O)(=O)(NC(=O)CC)c1ccc(cc1)-c1c(noc1C)-c1ccccc1,Parecoxib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,53.750275,0,0,3,5,4,0,17,0,44,1,5,26,17,74.445717,1.6919482,0,0,19,0,0,18,0,2,4,0,1,1.5772488,-2.4479289,-0.64052343,0.65751863,2.4694195,-2.5938847,-0.53107637,0.77832276,2.4820027,-2.1649668,-0.46460992,0.85431087,2.7940929,29.687725,5,0.17857143,17,46,1,28,3,6,0.21428572,28,0,18.733841,15.208211,11.403259,13.112519,12.419852,9.5818853,6.2927108,8.4755287,0,0,0.7878933,14,0,-0.82058841,-0.37819964,0.05334647,2.555805,-1.1436262,-0.345227,0.15630269,2.6594906,-0.50896287,-0.20894359,0.19305076,2.8403907,20.727041,9,4.8994083,16.007137,6.8736887,3.7122064,4.2318492,6,1,1,0,3.6129999,-5.8004899,10.120292,0,1,17,1,3,4,0,4.546,-4.546,1.8812194,-1.8812194,0.16249324,0.29516011,60.841434,53.546543,23.777084,10.105608,0,0,4.1846013,54.167339,90.907455,32.016521,2.5295215,0,0,19.46928,0.93271458,0.56632835,0.05538198,0.067285426,0.43367165,0.011903445,327.89151,199.09012,19.46928,23.653881,152.45528,4.1846013,0.5,1,4.546,-4.546,0.3183018,0.17465904,0.72301745,0.54060268,0.16782534,0.27698252,0.45939732,0.10915718,254.17346,190.04639,58.998226,97.371933,161.49901,38.373703,7,0,3,0.3183018,0.17465904,1,3.53192,16.404997,73.027069,30.502958,0,5.4488211,11.284855,0,171.10213,18.868406,66.652031,9.7731504,81.768028,19.596598,17.955732,5.4488211,12.313473,177.65706,5.2587838,73.29277,89.269997,0.41210872,5.8073549,3.525708,9.0942478,351.54541,470.15121,56.468704,0,0,8.0752068,234.41162,37.416019,64.543915,370.42899,1751,41,136,0.073956311,0.43181199,0.8,0,0,0 1240,S(=O)(=O)(NC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)COc2ccccc2)[C@H](O)CC1=O)C,Sulprostone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,70.76458,0,0,2,4,7,0,6,0,63,3,10,32,21,99.295143,1.5761133,0,0,23,0,0,31,0,1,7,0,1,1.6125861,-2.5935171,-0.62376851,0.61774415,2.7679656,-2.6626456,-0.53506231,0.67938298,2.7481575,-2.3470898,-0.43705097,0.77108276,3.0040114,44.857418,12,0.36363637,6,64,4,33,5,13,0.39393941,54,0,23.562267,18.908607,14.248194,15.648053,15.153686,12.45227,7.9477072,9.6742344,4,0,0.77148467,20,0,-0.82137364,-0.40317827,0.067137949,2.7717741,-1.1435245,-0.38178071,0.11647867,2.8068171,-0.53148615,-0.21421275,0.173195,3.0114861,28.23875,14.411157,11.328125,24.202187,12.286796,9.6227026,9.2927284,8,3,1,0,0.57599998,-3.10043,12.274425,0,1,13,0,2,12,2,6.8579998,-6.8590002,3.0849299,-3.0849299,0.068172224,0.17999487,59.885944,101.61922,39.979298,0,41.372086,0,0,59.31506,85.784325,32.016521,0,2.5295215,13.566921,31.605757,0.80953795,0.48071477,0.10199869,0.19046207,0.51928526,0.088463388,378.60037,224.81812,47.702198,89.074287,242.85655,41.372086,0.5,1,6.8579998,-6.8590002,0.19437154,0.11576031,0.54181713,0.40629283,0.27527329,0.45818284,0.5937072,0.18290956,253.39415,190.01286,128.73834,214.2805,277.6618,85.542168,10,1,2,0.19437154,0.11576031,0.40625,1.7410001,78.175339,59.118084,67.302475,20.926258,8.8215923,31.691174,0,158.78867,94.342026,5.2434282,12.02891,95.896118,61.77034,25.226589,18.180727,0,253.13069,31.872654,38.331917,130,0.3448742,6.044394,4.1160412,9.666441,467.67465,603.46887,61.654121,0,0,8.0752068,304.55453,31.513659,96.863167,465.56699,3861,40,154,0.46636006,0.718135,0.4,1,1,0 1241,S(=O)(=O)(NC(=O)N)c1ccc(N)cc1,Sulfacarbamide,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,26.927137,1,0,0,1,3,0,6,0,23,3,6,14,6,46.351341,2.0152757,0,0,7,0,0,9,0,3,3,0,1,2.4810069,-2.3258593,-0.63158602,0.59462005,2.4602742,-2.6598296,-0.47001994,0.75072128,2.3705974,-2.0029042,-0.42933998,0.75813687,2.7605624,16.612864,2,0.14285715,6,23,1,14,3,3,0.21428572,16,0,10.767585,7.9135914,3.809401,4.5604777,6.4155207,5.0775867,1.8213673,2.6329932,0,0,0.90146333,8,0,-0.91372436,-0.40811053,0.063321605,2.2357781,-1.370995,-0.41477728,0.16586502,2.2376997,-0.43042111,-0.20734273,0.18603742,2.5013883,12.071428,4.6799998,3.5918367,9.3431578,3.5440617,2.6747584,2.3651948,6,5,1,0,-0.62900001,-1.47815,5.0965204,1,1,6,1,1,1,0,4.973,-4.973,1.5572267,-1.5572267,0.20332806,0.3174054,48.447384,17.061544,34.67857,8.6190128,10.105608,0,4.1846013,56.526333,0,0,2.5295215,0,0,26.86916,0.80308568,0.4110817,0.12854721,0.1969143,0.58891827,0.068367101,167.86237,85.925011,26.86916,41.15937,123.09672,14.29021,0.5,1,4.973,-4.973,0.29097125,0.18097727,0.36821678,0.54836124,0.29382211,0.63178319,0.45163873,0.33796111,76.965309,114.61942,61.415203,132.05643,94.402313,70.641212,4,0,1,0.29097125,0.18097727,1,-0.37419999,82.199371,53.001644,6.6407428,0,0,1.5507339,0,70.572739,0,26.618963,5.0759301,72.033905,0,17.955732,0,35.653934,103.46992,4.8299561,6.6407428,115.28,0.59167278,4.8073549,2.7410436,7.3053617,209.02173,238.75957,45.583443,0,0,43.560184,74.118134,27.54615,89.143631,215.233,307,18,68,0.078020863,0.0061882581,0.0,0,0,1 1242,S(=O)(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cc(ccc1)C,Torasemide,1,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,I ,0,Rodgers,,,,1/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,51.201859,0,0,2,4,4,0,12,0,44,3,7,24,15,77.021545,1.7504896,0,0,16,0,0,20,0,4,3,0,1,1.9639999,-2.6149387,-0.57522959,0.57065123,2.5095415,-2.7348433,-0.43070722,0.65070307,2.4969254,-2.3029706,-0.38182297,0.6949206,2.815768,32.598141,5,0.2,12,45,1,25,4,7,0.28,32,0,17.742277,14.515506,10.118802,11.413849,11.275694,8.8706932,4.6367512,6.014874,0,0,0.78191698,12,0,-0.91989404,-0.39366823,0.058556084,2.5261295,-1.1807934,-0.37394613,0.14941758,2.5763576,-0.51902169,-0.19500674,0.15910754,2.8024683,20.313601,9.087347,6.3525,16.09799,7.1237068,4.9410038,4.7782235,7,3,1,0,1.684,-3.1417999,9.3622704,0,1,12,1,2,4,0,5.5170002,-5.5170002,2.1305881,-2.1305881,0.16536234,0.23186427,66.099327,38.476715,49.505024,8.6190128,10.105608,0,4.1846013,92.883415,62.005161,0,2.5295215,0,5.8194671,13.703812,0.90446323,0.49993092,0.055161156,0.095536776,0.50006908,0.04037562,320.11816,176.94138,19.523279,33.813488,176.99028,14.29021,0.5,1,5.5170002,-5.5170002,0.26228023,0.1439188,0.6874581,0.34395617,0.15276769,0.3125419,0.65604383,0.1597742,243.31319,121.73698,54.069324,110.61848,232.19467,56.549149,6,0,2,0.26228023,0.1439188,1,2.5299201,34.415749,87.797928,10.622711,0,3.185575,1.5507339,0,122.64464,0,129.35376,9.2687902,72.033905,16.78553,35.96648,7.1675434,23.524246,122.64464,4.8299561,106.61879,100.19,0.42571631,5.643856,3.3711903,8.885169,353.93167,445.60614,51.266022,0,0,19.440359,234.35863,27.54615,70.706375,348.427,1387,34,120,0.27602878,0.26701838,0.0,0,0,0 1243,S(=O)(=O)(NC(=O)NC1CCC(CC1)C)c1ccc(cc1)CCNC(=O)N1CC(C)=C(CC)C1=O,Glimepiride,1,Zhu LD,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,0,1,Chen,4/6,Zhu LiuR LiuZ_SIDER LiuZ_OBrien Ekins Chen,Positive,1,76.220963,0,0,3,5,5,0,6,0,68,3,8,34,21,111.325,1.6371323,0,0,24,0,0,34,0,4,5,0,1,1.3324257,-2.8325849,-0.55099851,0.47467303,2.743803,-2.81038,-0.42094883,0.6271655,2.8500581,-2.5590606,-0.34489283,0.6339978,3.0148995,50.479038,8,0.22222222,6,70,4,36,4,11,0.30555555,60,0,24.880104,20.834156,15.620955,16.681435,16.101393,13.292265,8.2994776,9.5192051,0,0,0.76201302,21,0,-0.91891181,-0.40177345,0.033732533,2.7545688,-1.1809949,-0.32375419,0.14671806,2.7816925,-0.53027725,-0.19617958,0.16772835,3.0071335,28.569445,12.991926,7.9979844,23.456753,10.599811,6.4964676,7.3128572,9,3,1,0,2.9260001,-5.1715598,13.14371,0,1,17,0,3,8,2,6.8369999,-6.8369999,2.9290473,-2.9290473,0.11120979,0.16865791,146.54532,47.403652,17.440542,17.238026,10.105608,12.949531,21.625143,117.6423,54.89798,0,2.5295215,13.566921,13.566921,13.840703,0.82496279,0.44149053,0.083732218,0.17503719,0.55850947,0.091304965,403.69736,216.04434,40.974545,85.654831,273.30783,44.680283,0.47619048,0.90909094,6.8369999,-6.8369999,0.21164253,0.1161328,0.60957974,0.27659103,0.15884088,0.39042026,0.72340894,0.23157938,298.29916,135.35042,77.729126,191.05301,354.00174,113.32388,11,0,3,0.21164253,0.1161328,1,3.0739701,52.426498,66.214699,34.484928,36.879158,7.5963712,26.790289,0,70.572739,94.342026,147.70248,12.85219,119.75834,3.1243138,58.388027,13.538693,0,183.78317,51.797852,106.61879,124.68,0.33644459,6.1699252,4.1416411,9.82903,489.35217,643.85382,72.717285,0,0,19.440359,306.62762,57.936226,92.157646,490.625,4390,52,174,0.066727467,0.39824373,1.0,3,4,1 1244,S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)C(=O)C,Acetohexamide,,,1,Fourches,1,1,LiuR_2015,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/4,Fourches LiuR LiuZ_Pfizer Ekins,Positive,1,48.043861,0,0,2,4,4,0,6,0,42,2,6,22,13,71.43541,1.7008431,0,0,15,0,0,20,0,2,4,0,1,1.7744197,-2.8065362,-0.62888855,0.62112921,2.7123063,-2.7951536,-0.51853567,0.67847031,2.8320704,-2.5291378,-0.4507452,0.75918078,2.9867673,31.576139,4,0.17391305,6,43,2,23,3,6,0.26086956,35,0,16.164927,13.280024,9.4222851,10.250712,10.381847,8.8095322,5.3878636,6.3601732,0,0,0.7942825,13,0,-0.91882265,-0.39004165,0.073954843,2.5919399,-1.1809571,-0.36180055,0.1631813,2.6347129,-0.52668196,-0.21016708,0.18797426,2.849622,18.340265,8.203125,5.5514975,15.368888,6.8126721,4.5805697,4.7592363,6,2,1,0,2.2309999,-3.43469,8.5100183,0,1,12,1,2,5,0,4.573,-4.573,1.8246857,-1.8246857,0.17349215,0.27073541,86.433754,25.680557,17.440542,17.077532,10.105608,0,4.1846013,95.822594,26.103939,0,2.5295215,0,13.566921,13.703812,0.86706853,0.48529375,0.087224647,0.13293147,0.51470625,0.045706823,271.08844,151.72679,27.270733,41.560944,160.92259,14.29021,0.46153846,0.85714287,4.573,-4.573,0.31642249,0.17362781,0.62192333,0.36789131,0.19771917,0.37807667,0.63210869,0.18035749,194.44395,115.021,61.816776,118.20544,197.62839,56.388657,7,1,2,0.31642249,0.17362781,1,2.2098,34.415749,58.689255,10.622711,0,27.047791,1.5507339,0,70.572739,94.342026,57.188232,8.2172699,95.896118,0,35.96648,7.1675434,0,164.91476,10.517568,39.966759,92.339996,0.4530769,5.523562,3.4538388,8.5953512,312.64938,408.42017,59.150364,0,0,13.757783,184.77759,36.004669,72.90815,324.401,1176,31,110,0.53737819,0.058385819,0.0,0,0,1 1245,S(=O)(=O)(NC(=O)NCCCC)c1ccc(cc1)C,Tolbutamide,,,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,0,1,Chen,6/7,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,40.628273,1,0,0,1,3,0,6,0,36,2,5,18,11,61.284214,1.7023393,0,0,12,0,0,18,0,2,3,0,1,2.3395255,-2.6315303,-0.62075162,0.43660706,2.5270619,-2.716146,-0.40195996,0.65343064,2.6345782,-2.3465612,-0.338478,0.6262036,2.8187799,28.431726,5,0.27777779,6,36,1,18,6,7,0.3888889,29,0,13.596012,11.380211,7.9307213,8.681798,8.4535255,7.3108964,4.0284739,4.9174504,0,0,0.77721167,12,0,-0.92168874,-0.38409641,0.015862968,2.4022143,-1.1807481,-0.34499136,0.16392186,2.4160616,-0.5276534,-0.19639696,0.1577311,2.6646974,16.055555,7.5555553,5.6804733,13.630599,6.3484287,4.7365122,4.8073826,5,2,1,0,2.0940001,-3.1694,7.2273555,0,1,6,1,1,4,0,4.1469998,-4.1469998,1.5687131,-1.5687131,0.20178738,0.31491765,75.694443,25.680557,17.440542,8.6190128,10.105608,0,4.1846013,90.674873,36.150303,0,2.5295215,0,0,13.703812,0.90170062,0.50234169,0.048120145,0.098299392,0.49765831,0.050179247,256.78925,143.05852,13.703812,27.994022,141.72476,14.29021,0.5,1,4.1469998,-4.1469998,0.34892693,0.19146371,0.62699229,0.36400527,0.16942658,0.37300771,0.63599473,0.20358114,178.55692,103.66261,48.249855,106.22636,181.12067,57.976501,6,0,1,0.34892693,0.19146371,1,1.78302,34.415749,53.001644,6.6407428,18.439579,3.185575,1.5507339,0,70.572739,37.736813,90.514244,6.98072,72.033905,0,35.96648,3.185575,0,108.30955,23.269535,73.29277,75.269997,0.50325835,5.1699252,3.2596884,8.0108662,284.78326,347.84988,45.583443,0,0,13.757783,180.36052,27.54615,59.341228,270.353,685,23,84,0.13931972,0.0487867,0.0,0,0,1 1246,S(=O)(=O)(NC(=O)NN1CC2C(CCC2)C1)c1ccc(cc1)C,Gliclazide,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,0,Ekins,,,,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Positive,1,49.008652,0,0,2,3,4,0,6,0,43,2,6,22,14,72.977585,1.6971531,0,0,15,0,0,21,0,3,3,0,1,1.4531786,-2.6054971,-0.62595522,0.51192963,2.8440917,-2.7443266,-0.4113031,0.63423431,2.9008009,-2.313858,-0.36901626,0.62022185,3.1062336,32.371346,3,0.125,6,45,1,24,3,5,0.20833333,38,0,15.742276,13.396338,9.4996357,10.250712,10.43749,9.0726252,5.2876935,6.1766701,2,2,0.78798378,13,0,-0.94176143,-0.36818561,0.020780083,2.7054174,-1.1900234,-0.39462891,0.16405095,2.7248507,-0.53821868,-0.2011521,0.15859705,2.9550099,16.84375,6.8571429,4.1103301,14.756234,5.9673891,3.5597398,4.0025539,6,2,1,0,1.441,-3.26717,8.4957485,0,1,15,1,3,2,0,4.3870001,-4.3870001,1.7745479,-1.7745479,0.17838171,0.27783006,114.87524,25.680557,17.440542,8.6190128,10.105608,0,4.1846013,94.885178,8.701313,0,2.5295215,0,0,17.442276,0.89577585,0.40582252,0.057288494,0.10422415,0.59417748,0.046935651,272.73138,123.55829,17.442276,31.732485,180.90556,14.29021,0.46153846,0.85714287,4.3870001,-4.3870001,0.32983816,0.18098928,0.59549505,0.35275477,0.17075367,0.40450498,0.64724523,0.23375131,181.3067,107.40108,51.988319,123.15715,197.06277,71.168823,7,1,3,0.32983816,0.18098928,1,1.62982,34.293224,56.003437,6.6407428,36.879158,12.007167,1.5507339,0,70.572739,56.605217,57.188232,8.2436199,72.033905,3.0017917,44.665554,3.185575,0,127.17796,41.709114,39.966759,78.510002,0.46637034,5.5849624,3.4202003,8.5942192,304.46387,410.4361,45.583443,0,0,17.496246,191.47714,27.54615,63.079689,323.41699,1154,30,118,0.055294048,0.05766546,0.0,0,0,1 1247,S(=O)(=O)(NC(=O)NN1CCCCCC1)c1ccc(cc1)C,Tolazamide,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,47.248653,0,0,2,4,4,0,6,0,42,2,6,21,13,71.425919,1.7006172,0,0,14,0,0,21,0,3,3,0,1,1.7820674,-2.639282,-0.62774813,0.45642582,2.6694503,-2.7730176,-0.40195996,0.6915549,2.75771,-2.3600838,-0.35131848,0.65203756,2.938735,32.371346,3,0.13636364,6,43,1,22,3,5,0.22727273,36,0,15.294683,12.948745,9.052042,9.8031187,9.9711637,8.6062984,4.8213673,5.7103434,0,0,0.77870381,12,0,-0.940786,-0.38353553,0.02635676,2.5905433,-1.1900157,-0.33904964,0.16418894,2.6126757,-0.53036267,-0.19957933,0.17083067,2.8462164,17.355371,8.0222225,5.6055365,15.103413,6.9299917,4.8149996,4.9841199,6,2,1,0,1.661,-2.8539901,8.2596798,0,1,13,1,2,5,0,4.3870001,-4.3870001,1.7607954,-1.7607954,0.17977495,0.28000006,114.87524,25.680557,17.440542,8.6190128,10.105608,0,4.1846013,94.885178,17.402626,0,2.5295215,0,0,17.442276,0.89867175,0.42233175,0.05569673,0.10132827,0.57766825,0.045631543,281.43268,132.2596,17.442276,31.732485,180.90556,14.29021,0.5,1,4.3870001,-4.3870001,0.32983816,0.18098928,0.60673422,0.34295344,0.16600926,0.39326578,0.65704656,0.22725652,190.00803,107.40108,51.988319,123.15715,205.76408,71.168823,6,1,2,0.32983816,0.18098928,1,1.7739201,34.293224,56.003437,6.6407428,36.879158,3.185575,1.5507339,0,70.572739,75.473625,57.188232,8.0073204,72.033905,3.0017917,35.84396,3.185575,0,146.04636,41.709114,39.966759,78.510002,0.46827638,5.4594316,3.3506057,8.4687557,313.16516,399.90302,45.583443,0,0,17.496246,202.86856,27.54615,63.079689,311.40601,1014,31,104,0.034216441,0.043611236,0.0,0,0,1 1248,S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1c2cc(NC(OC3CCCC3)=O)ccc2n(c1)C)c1ccccc1C,Zafirlukast,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,87.576172,0,0,3,5,5,0,21,0,74,2,7,41,29,119.1898,1.610673,0,0,31,0,0,33,0,3,6,0,1,1.1279956,-2.4867492,-0.58195108,0.59172922,2.7333834,-2.5589895,-0.4924182,0.69468451,2.8274906,-2.254668,-0.40274736,0.7473945,2.9714105,51.599831,8,0.17777778,22,78,2,45,3,11,0.24444444,54,0,29.14769,24.085186,18.963737,21.241911,19.6402,14.979908,9.6156969,12.367742,0,0,0.76198077,21,0,-0.87330657,-0.43334082,0.045455899,2.7837882,-1.1427197,-0.33089057,0.14780781,2.8942795,-0.53139472,-0.19916119,0.17124753,3.0784798,32.395061,14.4,7.9944634,25.258726,11.153893,6.1631222,6.8715396,9,2,0,2,6.6589999,-7.0104799,15.843817,0,1,27,0,5,8,4,7.0040002,-7.006,3.1072302,-3.1072302,0.11756557,0.17704153,169.7923,92.502312,8.6190128,18.724621,0,0,23.384111,104.05045,66.422241,32.016521,2.5295215,13.566921,2.503756,16.207567,0.89885443,0.43119869,0.058653664,0.10114556,0.56880128,0.042491898,494.65698,237.29698,32.278244,55.662357,313.02234,23.384111,0.47619048,0.90909094,7.0040002,-7.006,0.20659623,0.11333143,0.62766075,0.40636227,0.15185766,0.37233922,0.5936377,0.22048156,345.41385,223.62901,83.570206,204.90547,326.69031,121.33527,11,0,5,0.20659623,0.11333143,1,6.05509,27.404886,80.656952,24.10928,0,36.604515,55.803009,0,198.3633,75.473625,98.085594,15.71907,106.89601,12.898981,17.955732,24.454376,25.4846,287.98822,12.57542,108.24781,115.73,0.30124658,6.4918532,4.1517677,10.403102,550.31934,755.51251,61.654121,0,0,13.757783,401.93671,44.758408,75.411903,575.68597,6548,66,220,0.34258294,0.94088978,1.0,4,4,1 1249,S(=O)(=O)(NC(=O)c1ccccc1)c1ccc(N)cc1,Sulfabenzamide,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,38.387516,1,0,0,1,3,0,12,0,31,2,5,19,12,55.699932,1.796772,0,0,13,0,0,12,0,2,3,0,1,1.8540753,-2.3347082,-0.64839149,0.69818121,2.4324572,-2.5558763,-0.53807992,0.80591482,2.3759823,-2.0014925,-0.49986199,0.85431087,2.7660463,20.552485,3,0.15000001,12,32,1,20,3,4,0.2,19,0,13.880469,10.722993,7.1961522,8.6733618,8.9880009,6.949595,3.9820509,5.7828231,0,0,0.81494218,11,0,-0.81256562,-0.38871056,0.079765007,2.3412347,-1.3342953,-0.39135477,0.16445385,2.377825,-0.40717673,-0.21605732,0.19305076,2.6377664,15.39,6.6352043,4.2314048,11.491093,4.8669224,3.0607777,2.9434869,5,3,1,0,1.745,-3.29884,7.3665414,1,1,12,1,2,2,0,4.9229999,-4.9229999,1.6318983,-1.6318983,0.1873621,0.337098,31.209358,51.338005,25.857038,10.105608,0,0,4.1846013,26.718348,61.274521,32.016521,2.5295215,0,0,20.21804,0.90807122,0.53778911,0.076164708,0.091928795,0.46221092,0.015764086,241.04892,142.75696,20.21804,24.402641,122.69461,4.1846013,0.45454547,0.83333331,4.9229999,-4.9229999,0.29392648,0.18281536,0.60943437,0.63756573,0.20630537,0.39056566,0.36243427,0.18426028,161.7753,169.24283,54.764084,103.67626,96.20874,48.912178,6,0,2,0.29392648,0.18281536,1,1.3875,49.302185,53.430473,6.6407428,0,27.047791,1.5507339,0,158.78867,0,2.7567475,7.19484,72.033905,0,17.955732,3.185575,2.7567475,191.68585,5.2587838,6.6407428,89.260002,0.5023343,5.321928,3.1640251,8.1875992,265.45157,339.0621,45.583443,0,0,25.817696,155.36914,23.05514,71.401138,276.31601,736,27,96,0.1299146,0.037121493,0.0,0,0,0 1250,S(=O)(=O)(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(O)=O)CCCC,Tirofiban,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,71.834549,0,0,3,5,6,0,6,0,66,4,10,30,21,101.09557,1.5317512,0,0,22,0,0,36,0,2,5,0,1,1.588869,-2.8059297,-0.5743804,0.5890854,2.7341678,-2.8209779,-0.48674428,0.62016761,2.8114614,-2.5439789,-0.44209838,0.71941185,2.9935036,50.025452,14,0.45161289,6,67,1,31,9,14,0.45161289,60,0,21.821779,18.754335,14.449383,15.200459,14.392979,12.698405,8.3036957,9.2146749,1,1,0.73750162,20,0,-0.85000437,-0.38738233,0.06312076,2.7583842,-1.1532071,-0.34228957,0.11944091,2.8147662,-0.53150922,-0.2098449,0.17145489,3.0015342,26.253902,14.21,10.933885,24.726772,13.354849,10.260354,11.00741,7,3,1,0,3.9560001,-3.6331999,12.019202,0,1,12,1,2,15,1,5.4400001,-5.441,2.5219512,-2.5219512,0.10342124,0.13667706,125.44157,60.767101,17.149784,10.677375,10.324173,14.708499,0,96.609566,60.66011,0,2.5295215,32.016521,13.566921,10.408187,0.82186955,0.47441223,0.12309659,0.17813046,0.5255878,0.055033874,373.83502,215.79083,55.991631,81.0243,239.06851,25.032671,0.5,1,5.4400001,-5.441,0.24503677,0.16798383,0.65840131,0.24128187,0.1286577,0.34159872,0.75871813,0.21294102,299.47998,109.74931,58.521152,155.37936,345.11002,96.858208,10,0,2,0.24503677,0.16798383,1,2.95047,45.415634,55.917152,34.484928,100.4242,7.5963712,18.868406,0,70.572739,132.07884,38.569443,11.834,72.033905,10.999887,64.211769,12.410972,0,221.51997,82.784447,39.966759,104.73,0.36176345,5.9541965,4.0639825,9.4657249,454.85934,597.4292,34.520279,0,0,8.0752068,319.12756,24.814108,75.411903,440.60498,3235,38,142,0.086545132,0.30666083,0.2,2,0,0 1251,S(=O)(=O)(NC)CCc1cc2c([nH]cc2C2CCN(CC2)C)cc1,Naratriptan,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,54.393826,0,0,1,2,3,0,9,0,48,2,5,23,17,75.740036,1.5779175,0,0,17,0,0,25,0,3,2,0,1,1.5389372,-2.7750719,-0.48956859,0.55168587,2.701493,-2.7757344,-0.41131932,0.63232332,2.7639821,-2.5029972,-0.33094594,0.73720074,2.9706185,37.106174,5,0.2,10,50,0,25,6,5,0.2,40,0,16.449383,14.617847,11.129392,11.957819,10.982295,9.8321762,5.2354341,6.2659864,0,0,0.7405138,13,0,-0.8638128,-0.39124149,0.021377044,2.7835786,-1.1333226,-0.32940903,0.10935333,2.8646564,-0.51910865,-0.1530389,0.16739097,3.0568612,17.811199,7.4861112,4.3456788,16.165211,6.762928,3.9121463,4.7532239,5,2,1,0,2.152,-1.87813,9.358593,0,1,16,1,3,6,0,4.2519999,-4.2529998,1.6594884,-1.6594884,0.11935087,0.21715006,116.89019,25.762857,8.5307722,19.296389,0,0,0,119.19154,12.254904,0,2.5295215,32.016521,0,0.13689101,0.90447861,0.49353728,0.095521383,0.095521383,0.50646269,0,304.45618,166.12938,32.153416,32.153416,170.48021,0,0.46153846,0.85714287,4.2519999,-4.2529998,0.31349954,0.21490712,0.54993075,0.29462412,0.15237819,0.45006925,0.70537591,0.29769105,185.11197,99.173302,51.291962,151.49762,237.43628,100.20567,7,0,3,0.31349954,0.21490712,1,2.0687699,16.404997,51.296001,23.426271,54.11272,6.37115,84.662781,4.4107962,74.861008,37.736813,0,9.4321203,48.171688,3.1243138,33.190529,10.781946,4.7171016,126.74912,54.11272,72.43512,65.199997,0.45137304,5.643856,3.4159546,8.7354202,336.60959,453.02597,32.016521,0,0,13.757783,256.86667,10.105608,45.774307,335.47198,1266,34,122,0.23491052,0.51323217,0.0,0,0,1 1252,S(=O)(=O)(NC)Cc1cc2c([nH]cc2CCN(C)C)cc1,Sumatriptan,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,1/6,Zhu LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers,Negative,0,46.446651,1,0,0,1,3,0,9,0,41,2,5,20,14,67.363113,1.6430026,0,0,14,0,0,21,0,3,2,0,1,1.881192,-2.6034517,-0.36618772,0.42200866,2.5279012,-2.6763113,-0.32534707,0.48189652,2.5350087,-2.3194487,-0.14545134,0.57680821,2.8602283,32.733349,6,0.2857143,10,42,0,21,5,6,0.2857143,32,0,14.750712,12.919176,9.4307213,10.259149,9.4098158,8.211544,3.4838157,4.5244045,0,0,0.75046009,11,0,-0.86471188,-0.38206208,0.008143574,2.5890431,-1.1331832,-0.32554194,0.060805034,2.6648347,-0.51718211,-0.12631792,0.11104855,2.8790517,16.371881,6.8400002,4.4963264,14.632585,6.0752082,3.9753463,4.4447999,5,2,1,0,1.675,-1.38972,8.1596537,0,1,10,1,2,5,0,4.2519999,-4.2529998,1.5539721,-1.5539721,0.14113341,0.23190024,115.22951,17.061544,8.5307722,8.6190128,10.677375,0,0,117.39063,0,0,2.5295215,32.016521,0,0.13689101,0.86280614,0.48711586,0.1029925,0.13719384,0.51288414,0.034201331,269.36099,152.07356,32.153416,42.830788,160.11821,10.677375,0.45454547,0.83333331,4.2519999,-4.2529998,0.31349954,0.21490712,0.44834754,0.31766787,0.16429631,0.55165243,0.6823321,0.38735613,139.97041,99.173302,51.291962,172.22136,213.01848,120.9294,6,0,2,0.31349954,0.21490712,1,1.58757,16.404997,51.296001,23.426271,18.439579,6.37115,117.55997,0,74.861008,0,17.233564,8.2445202,48.171688,3.1243138,33.190529,6.37115,4.7171016,106.24588,18.439579,105.33231,65.199997,0.48464775,5.3923173,3.2307994,8.3359737,312.19177,393.63452,32.016521,0,0,13.757783,236.6411,10.105608,45.774307,295.40698,859,27,102,0.28536811,0.10806743,0.0,0,0,0 1253,S(=O)(=O)(NC1=NC(=O)N(C=C1)CC)c1ccc(N)cc1,Sulfacytine,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,40.161102,0,0,1,2,4,0,6,0,34,2,6,20,10,63.896332,1.8793038,0,0,12,0,0,14,0,4,3,0,1,1.8592343,-2.5466866,-0.62297088,0.72058862,2.4899485,-2.5957544,-0.53807992,0.76599532,2.4147334,-2.2113364,-0.49986199,0.85431087,2.7857716,26.038898,3,0.14285715,6,35,3,21,3,4,0.19047619,26,0,14.750712,11.592476,7.1712084,8.2591486,9.4198523,7.3632736,3.1504824,4.2483482,0,0,0.83194566,12,0,-0.90389621,-0.40181163,0.09322276,2.3949914,-1.3342954,-0.39143682,0.16445385,2.3922861,-0.51228046,-0.20272392,0.19305076,2.6819565,16.371881,6.8400002,4.25,12.525539,5.1533837,3.166204,3.2274456,7,3,1,0,0.51599997,-2.49687,7.4737101,1,1,12,1,2,3,0,5.48,-5.48,1.8770897,-1.8770897,0.17262642,0.24439289,84.552811,36.782879,34.67857,8.6190128,0,10.105608,4.1846013,66.70295,18.747677,2.5295215,0,0,0,25.900616,0.86273825,0.38893139,0.088457108,0.13726176,0.61106861,0.048804652,252.61342,113.88077,25.900616,40.190826,178.92348,14.29021,0.5,1,5.48,-5.48,0.26405111,0.16423358,0.52790052,0.48719135,0.20644052,0.47209948,0.51280868,0.26565897,154.57152,142.6517,60.446659,138.23274,150.15256,77.786079,6,0,2,0.26405111,0.16423358,1,0.91479999,49.302185,58.453876,6.6407428,18.439579,0,18.336264,0,105.43027,0,59.944977,7.55269,72.033905,19.909843,17.955732,0,2.7567475,138.32747,25.597454,39.966759,104.86,0.48464775,5.3923173,3.254359,8.3287735,292.80426,353.79114,51.266022,0,0,25.817696,159.93408,38.736713,77.083717,294.33499,856,30,102,0.033275228,0.060351603,0.0,0,0,0 1254,S(=O)(=O)(N[C@H]1C[C@@H]2[C@H](N(C1)CCC)Cc1c(C2)c(O)ccc1)N(CC)CC,Quinagolide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,65.810165,0,0,2,3,4,0,6,0,60,2,6,27,20,92.000092,1.5333349,0,0,20,0,0,33,0,3,3,0,1,1.7119561,-2.8715096,-0.45593929,0.51804769,2.8161602,-2.9578674,-0.38778901,0.56635123,2.7872057,-2.6023979,-0.31593001,0.64445764,3.0860994,47.171829,7,0.24137931,6,62,0,29,7,7,0.24137931,56,0,19.604084,17.503838,13.620955,14.242276,12.889709,11.642506,7.4470186,8.2955551,3,0,0.72994512,12,0,-0.85398972,-0.33717322,0.030488214,3.066535,-1.1352354,-0.35833624,0.068737522,3.0728147,-0.52849579,-0.17837188,0.13683985,3.3153939,21.702734,9.212018,4.7755103,21.017565,8.9098282,4.6144962,6.9356623,6,2,1,0,2.5,-2.3313899,10.874538,0,1,16,1,3,6,0,5.1440001,-5.1430001,1.6457717,-1.6457717,0.1320504,0.21847044,165.2997,29.87369,13.698418,0,10.324173,0,0,64.669563,80.752838,34.546043,0,0,0,7.7675405,0.95554119,0.4613449,0.019088056,0.044458814,0.5386551,0.025370758,388.84027,187.73599,7.7675405,18.091713,219.19598,10.324173,0.5,1,5.1440001,-5.1430001,0.30637637,0.17771728,0.67066634,0.20518264,0.10398196,0.32933369,0.79481739,0.22535174,272.91556,83.495377,42.313583,134.0164,323.43658,91.70282,6,0,3,0.30637637,0.17771728,0.33333334,2.13604,41.790222,52.814564,14.366156,73.758316,10.781946,37.736813,0,52.929554,37.736813,105.22147,10.80383,48.171688,30.028101,20.815794,19.578516,0,128.40317,73.758316,106.38026,72.879997,0.40063059,5.8579812,3.3758459,9.238431,406.93198,541.91467,32.016521,0,0,8.0752068,308.56607,13.698418,53.658649,395.56799,1800,47,142,0.068138048,0.30964291,0.4,0,0,0 1255,S(=O)(=O)(Nc1cc(OC)c(Nc2c3c(nc4c2cccc4)cccc3)cc1)C,Amsacrine,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,5/5,Zhu Fourches LiuZ_SIDER LiuZ_OBrien Ekins,Positive,1,58.235065,0,0,3,4,4,0,20,0,47,2,6,28,21,78.606613,1.6724811,0,0,21,0,0,19,0,3,3,0,1,1.4470546,-2.4370773,-0.63337779,0.64147371,2.4424777,-2.5434282,-0.53616595,0.74632204,2.4953539,-2.0686967,-0.44286186,0.82601655,2.8198791,31.802933,5,0.16129032,22,50,0,31,4,5,0.16129032,28,0,19.725405,16.247557,12.350853,14.396976,13.442802,10.539437,5.8927345,8.4326534,0,0,0.77218753,12,0,-0.79559487,-0.43478221,0.065650716,2.6142278,-0.94662809,-0.3423284,0.14923823,2.7996945,-0.48354554,-0.18603653,0.19231346,2.9544108,21.240376,9.0133333,5.0237813,16.630579,6.9890313,3.868665,4.1511297,6,2,1,0,4.006,-5.3287802,10.991015,1,1,22,1,4,4,1,5.289,-5.29,2.0461762,-2.0461762,0.090613335,0.16927187,46.219894,96.891586,21.415171,20.72374,0,0,0,55.719166,85.784325,0,2.5295215,37.6991,0.13689101,2.503756,0.89086252,0.49881279,0.1091375,0.1091375,0.50118721,0,329.28342,184.37276,40.339745,40.339745,185.2504,0,0.5,1,5.289,-5.29,0.25203252,0.14310019,0.70616108,0.48068744,0.11598101,0.29383889,0.51931256,0.17785789,261.01349,177.67322,42.869267,108.60966,191.94995,65.740395,6,0,4,0.25203252,0.14310019,1,4.5117002,10.999887,99.372963,6.6407428,0,0,67.075043,0,203.50923,0,13.513671,11.39922,48.171688,27.785418,0,5.2434282,52.120193,194.07503,0,73.715782,80.32,0.39893496,5.9541965,3.4368174,9.336154,369.62317,509.54849,40.202854,0,0,13.757783,287.30972,10.105608,53.960636,393.46698,2003,46,152,0.63927358,0.44800037,0.7,0,1,1 1256,S(=O)(=O)(Nc1cc(ccc1)C(CC)C=1C(O[C@@](CC=1O)(CCc1ccccc1)CCC)=O)c1ncc(cc1)C(F)(F)F,Tipranavir,,,,,,,,LiuZ_PLOS_SIDER,6,1,,,,,,,,,,,1,1,Chen,4/4,Zhu LiuR LiuZ_SIDER Chen,Positive,1,87.345169,0,0,3,5,5,0,18,0,75,2,7,42,33,128.75179,1.7166904,0,0,31,0,3,33,0,2,5,0,1,1.3540019,-2.7271307,-0.54766941,0.59918171,2.7342098,-2.7012131,-0.4651646,0.69661605,2.7802491,-2.4909158,-0.4080044,0.73780829,2.9706984,51.014832,11,0.24444444,18,78,2,45,7,12,0.26666668,58,0,30.545395,24.134253,18.748194,20.924074,19.87109,15.208466,10.848989,13.495862,2,1,0.79647046,21,0,-0.78483081,-0.39156997,0.062069014,2.9779203,-0.94318837,-0.2901479,0.16645716,3.0612223,-0.52985859,-0.20110422,0.1641463,3.2290742,34.865185,15.059688,9.0579185,28.277773,12.148733,7.2797489,8.1795025,7,2,0,2,7.6757598,-7.9256201,15.714108,0,1,24,0,4,10,2,7.4910002,-7.4910002,3.1777821,-3.1777821,0.13179651,0.11439872,106.48956,95.039757,0,0,10.324173,14.708499,17.721115,58.176788,156.4908,0,43.938004,32.016521,13.566921,10.271297,0.82351732,0.56279916,0.099964917,0.17648266,0.43720084,0.076517746,460.13492,314.46033,55.85474,98.608528,244.28311,42.753788,0.47619048,0.90909094,7.4910002,-7.4910002,0.19316514,0.1010546,0.71136814,0.45081401,0.17860208,0.28863186,0.54918599,0.11002976,397.47229,251.88936,99.792747,161.27115,306.85406,61.478409,11,0,4,0.19316514,0.1010546,1,7.63697,0,89.107681,41.502846,25.385227,9.5567245,28.419315,12.170312,211.28938,94.342026,114.28912,15.24043,83.033791,61.665871,34.266647,22.396524,19.161745,324.49982,7.7454643,73.29277,105.59,0.29071587,6.4918532,4.1240349,10.480043,558.74347,756.68091,51.266022,0,0,8.0752068,427.50861,27.317863,72.90815,602.67401,6752,71,222,0.68410963,0.92592168,1.0,4,4,1 1257,S(=O)(=O)(Nc1cc2c(oc(CCCC)c2C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)cc1)C,Dronedarone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,93.008888,0,0,3,4,5,0,15,0,83,1,6,39,28,121.72356,1.4665489,0,0,31,0,0,44,0,2,5,0,1,1.4731796,-2.7397752,-0.54464579,0.4134832,2.6454394,-2.7625258,-0.44834277,0.54932195,2.6939282,-2.4672267,-0.33471888,0.62597722,2.9112329,62.007107,18,0.43902439,16,85,1,41,10,18,0.43902439,68,0,28.252502,24.739933,20.526733,22.053831,18.750864,16.175247,11.034275,12.962222,0,0,0.71057671,20,0,-0.85944903,-0.40242219,-0.022661537,2.8256245,-0.95350569,-0.30843747,0.095156156,2.9184568,-0.53123873,-0.18568774,0.12654054,3.0928602,33.501488,17.197355,10.970818,29.430454,15.054037,9.5791025,11.360183,7,1,0,2,7.4239998,-8.5250397,15.943114,0,1,16,0,3,17,3,5.2550001,-5.256,2.8385003,-2.8385003,0.069409125,0.16168965,168.6433,72.625839,29.713198,29.182259,0,0,0,141.41888,94.601875,0,2.5295215,32.016521,13.566921,5.0075121,0.91415161,0.49064717,0.085848391,0.085848391,0.5093528,0,538.71484,289.14124,50.590958,50.590958,300.16458,0,0.5,1,5.2550001,-5.256,0.25366318,0.15410958,0.77120221,0.25381026,0.090140767,0.22879782,0.74618971,0.13865705,454.47394,149.57187,53.12048,134.83188,439.73395,81.711411,10,1,3,0.25366318,0.15410958,1,7.0489702,10.999887,73.388611,6.6407428,76.244995,35.682186,60.066925,0,130.91147,132.07884,107.97822,15.9535,81.541252,14.124202,0,17.063398,26.570919,274.44952,81.932602,138.30997,88.849998,0.30278754,6.3575521,4.1626649,10.253942,589.30585,783.54382,48.0872,0,0,8.0752068,461.47797,37.984924,56.162407,556.76801,6050,56,192,0.57192862,0.80998391,0.9,4,4,1 1258,S(=O)(=O)(Nc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1ncccc1NC(C)C)C,Delavirdine,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,5,1,,,,,,,,,,,,,,3/3,Zhu LiuR LiuZ_SIDER,Positive,1,69.296204,0,0,2,4,4,0,15,0,60,3,7,32,20,101.43534,1.690589,0,0,22,0,0,28,0,6,3,0,1,1.2566175,-2.7140028,-0.55499142,0.62418169,2.6449404,-2.8559377,-0.49588525,0.68128163,2.559283,-2.4240768,-0.42228577,0.75385433,2.9288807,45.303795,7,0.2,16,63,1,35,4,7,0.2,46,0,22.880104,19.238359,13.947229,15.396976,15.192492,12.449273,5.9254265,7.5124388,0,0,0.76825893,17,0,-0.84615582,-0.40529627,0.067480892,2.7694173,-0.99052161,-0.34765843,0.12765056,2.8028429,-0.51595503,-0.18386558,0.16928521,3.0565915,25.103674,10.726644,6.5759635,20.239811,8.5848103,5.2355943,5.4298415,9,3,1,0,1.701,-3.08041,12.334322,0,1,22,0,4,7,2,6.902,-6.9029999,2.7381828,-2.7381828,0.098952837,0.12796688,138.59412,62.237812,39.305286,29.342752,0,12.949531,0,93.214523,24.509808,0,2.5295215,37.6991,13.703812,0.13689101,0.85802281,0.37821421,0.11346802,0.14197721,0.62178576,0.028509183,389.73383,171.79366,51.539803,64.489334,282.4295,12.949531,0.47058824,0.8888889,6.902,-6.9029999,0.19313243,0.12588729,0.6110943,0.310114,0.13348502,0.38890573,0.68988597,0.25542071,277.57318,140.86096,60.631985,176.64998,313.36218,116.018,9,0,4,0.19313243,0.12588729,1,2.7170999,3.1243138,107.75607,27.408241,73.758316,26.618963,31.691174,0,127.79057,0,74.493446,12.78774,72.033905,19.909843,19.909843,6.7387161,46.974266,123.07346,79.017097,104.98395,110.43,0.3597711,6.129283,3.9000969,9.6714134,454.22314,594.29315,51.266022,0,0,19.440359,322.2562,34.245701,70.706375,456.57098,3349,49,172,0.64169002,0.54270786,0.5,4,4,1 1259,S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1)C,Nimesulide,1,Zhu Calibration,1,Fourches,,,,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,6/6,Zhu Fourches LiuZ_Pfizer LiuZ_OBrien Ekins Chen,Positive,1,39.991516,0,0,1,2,2,0,12,0,33,1,3,21,14,61.730099,1.870609,0,0,13,0,0,12,0,2,5,0,1,1.9771427,-2.428194,-0.66843456,0.70665658,2.4472682,-2.5422471,-0.57048631,0.77072883,2.478888,-2.0650899,-0.51320297,0.87364459,2.8205159,23.426483,5,0.22727273,12,34,1,22,4,5,0.22727273,21,0,15.457819,11.832002,7.6188021,8.9662552,9.8491554,7.7328382,3.6487174,5.2828231,0,0,0.86175305,9,0,-0.78333801,-0.42959324,0.069245629,2.3776133,-0.94641596,-0.33528775,0.15031359,2.5302167,-0.4912034,-0.19527228,0.20068926,2.6782568,17.355371,7.5130072,5.6055365,14.009951,5.9953547,4.4337506,3.9997439,7,1,1,0,2.5810001,-3.7958,7.6455498,1,1,12,1,2,4,0,4.461,-4.4619999,1.7653699,-1.7653699,0.15496427,0.17525148,41.314968,63.687176,12.796158,20.72374,0,6.6995511,0,24.509808,49.019615,0,2.5295215,32.016521,33.931049,2.503756,0.74061918,0.49877244,0.23625751,0.25938079,0.50122756,0.023123281,214.58098,144.51027,68.451324,75.150879,145.22159,6.6995511,0.44444445,0.80000001,4.461,-4.4619999,0.29881191,0.16965486,0.6851235,0.58336723,0.23634644,0.31487647,0.41663274,0.078530043,198.50212,169.02008,68.477097,91.229752,120.71178,22.752655,5,1,2,0.29881191,0.16965486,1,2.7586,10.999887,71.6623,6.6407428,50.935009,0,31.691174,0,141.14548,0,16.000351,7.8078899,55.257305,10.999887,50.935009,10.486856,21.918493,141.14548,0,38.331917,101.22,0.46827638,5.4594316,3.0760899,8.5136948,289.73187,357.77536,32.016521,0,0,8.0752068,192.19664,46.540413,40.091728,308.314,936,28,106,0.20460632,0.15848593,0.0,0,0,1 1260,S(=O)(=O)(Nc1ccc(cc1)C(O)CCCN(CCCCCCC)CC)C,Ibutilide ,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,66.710548,0,0,3,4,4,0,6,0,62,2,6,26,20,89.849419,1.4491842,0,0,20,0,0,36,0,2,3,0,1,2.1437039,-2.7454262,-0.46238437,0.4844591,2.6586242,-2.7463095,-0.47001994,0.45032763,2.7753549,-2.476984,-0.28301391,0.56801021,2.9214749,48.471451,14,0.53846157,6,62,0,26,14,14,0.53846157,56,0,19.416002,17.393488,13.957819,14.631546,12.352685,11.726503,7.4325042,8.2887888,1,1,0.69640607,18,0,-0.86064386,-0.38532841,0.040199161,2.7620637,-0.9530794,-0.29084289,0.026415551,2.8485463,-0.53324974,-0.15017709,0.12447126,3.0034585,24.038462,13.223141,11.460208,22.779657,12.502747,10.818586,10.954165,5,2,1,0,4.4250002,-4.2123799,10.973652,0,1,6,1,1,13,1,4.2909999,-4.2909999,2.0356872,-2.0356872,0.10327261,0.19019698,121.00565,34.850872,12.796158,20.72374,10.324173,0,0,74.589005,121.32022,0,2.5295215,32.016521,0,7.7675405,0.88557762,0.54398286,0.090847082,0.11442237,0.45601717,0.023575293,387.81516,238.22281,39.784065,50.108234,199.70059,10.324173,0.5,1,4.2909999,-4.2909999,0.3106502,0.18876718,0.7354691,0.21360298,0.096623257,0.26453093,0.78639704,0.16790767,322.07913,93.54174,42.313583,115.84428,344.38165,73.530701,9,0,1,0.3106502,0.18876718,0.23076923,4.2595,25.385227,67.700996,6.6407428,55.318733,3.185575,31.691174,0,70.572739,138.54749,69.408775,11.00863,48.171688,28.509541,0,9.6542244,19.161745,202.65158,55.318733,104.98395,69.639999,0.39124358,5.7004399,3.9340997,9.0526114,437.9234,552.24249,32.016521,0,0,8.0752068,342.35999,10.105608,53.658649,384.58499,2213,31,118,0.31656754,0.20487608,0.8,0,1,0 1261,S(=O)(=O)(Nc1ccc(cc1)C(O)CNC(C)C)C,Sotalol,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,1/4,Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,41.961861,0,0,1,2,4,0,6,0,38,3,7,18,12,63.208244,1.6633749,0,0,12,0,0,20,0,2,3,0,1,2.2672834,-2.6410863,-0.55684334,0.63509738,2.5641558,-2.7466028,-0.52218485,0.58164102,2.5569584,-2.3700676,-0.44943744,0.73339009,2.8354635,29.660139,6,0.33333334,6,38,0,18,7,6,0.33333334,32,0,13.759149,11.659663,8.1712084,8.8449354,8.2766752,7.6605358,3.6729913,4.5292754,1,1,0.76681912,11,0,-0.84526527,-0.3901327,0.075210169,2.4772379,-1.15263,-0.35072175,0.093621865,2.5421596,-0.52058983,-0.20105891,0.17585924,2.7544038,16.055555,6.9632001,6.6666665,14.836386,6.4029303,6.1080317,5.2775745,5,3,1,0,1.012,-1.41524,7.2079535,0,1,6,1,1,5,0,4.381,-4.381,1.7042737,-1.7042737,0.12338798,0.22643991,64.832367,34.850872,21.415171,20.72374,10.324173,0,0,46.403446,49.019615,0,2.5295215,32.016521,0,7.9044313,0.82675278,0.47539344,0.13764904,0.17324719,0.52460659,0.035598159,239.77473,137.87354,39.920956,50.245129,152.14632,10.324173,0.45454547,0.83333331,4.381,-4.381,0.30426842,0.20543255,0.65050155,0.32300764,0.14637093,0.34949848,0.67699236,0.20312755,188.65836,93.678635,42.450478,101.3615,196.34123,58.911022,6,0,1,0.30426842,0.20543255,1,1.1849999,43.395977,64.576683,10.622711,18.439579,3.185575,31.691174,0,70.572739,6.4686494,69.408775,7.3118,48.171688,25.385227,18.01075,13.636193,19.161745,70.572739,18.439579,104.98395,78.43,0.50325835,5.1699252,3.2907286,7.9957986,290.01987,355.19327,32.016521,0,0,8.0752068,197.80106,10.105608,59.341228,272.36899,706,21,86,0.096568964,0.039421812,0.0,0,0,0 1262,S(=O)(=O)(Nc1ccc(cc1)CCN(CCOc1ccc(NS(=O)(=O)C)cc1)C)C,Dofetilide,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,64.553413,0,0,2,4,6,0,12,0,56,2,8,29,19,97.754761,1.7456207,0,0,19,0,0,27,0,3,5,0,2,1.5031087,-2.6455791,-0.5973891,0.6097244,2.5538709,-2.742614,-0.51027185,0.67753273,2.503263,-2.3680573,-0.43322438,0.78002042,2.8332105,47.684589,11,0.36666667,12,57,0,30,6,11,0.36666667,45,0,21.493353,18.385174,12.447229,13.794683,13.499933,12.74299,4.9962878,6.6742344,0,0,0.79808569,19,0,-0.85570425,-0.40371811,0.040321436,2.5890434,-0.96295017,-0.35981748,0.11587676,2.6500721,-0.51873124,-0.18405686,0.16422118,2.8712447,25.262222,11.571428,11.259964,23.793333,10.874478,10.56454,8.9220715,8,2,1,0,1.8049999,-2.83848,11.45802,0,1,12,1,2,9,0,6.6300001,-6.631,2.4509096,-2.4509096,0.075649805,0.14012477,84.984337,83.301697,25.592316,41.447479,0,0,0,72.057449,73.529427,0,5.0590429,64.033043,0,2.503756,0.85296011,0.47995275,0.14703988,0.14703988,0.52004725,0,385.97174,217.18272,66.536804,66.536804,235.32584,0,0.47368422,0.89999998,6.6300001,-6.631,0.20105581,0.12215352,0.61631727,0.37975773,0.15821987,0.38368273,0.6202423,0.22546287,278.88882,171.84361,71.595848,173.61972,280.66495,102.02387,10,0,2,0.20105581,0.12215352,1,1.98287,10.999887,132.27768,13.281486,57.805416,3.185575,115.14794,0,141.14548,0,10.756924,11.6513,96.343376,14.124202,0,8.4290028,38.32349,160.01389,57.805416,109.56102,104.81,0.37091795,5.9068904,4.081883,9.350894,452.50854,553.29022,66.536804,0,0,16.150414,325.66858,20.211216,82.687218,441.573,3074,35,144,0.15151545,0.42927814,0.0,1,1,0 1263,S(=O)(=O)(Nc1ccccc1C(=O)NCC(O)=O)c1ccc(OC(=O)C(C)(C)C)cc1,Sivelestat,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.583447,0,0,3,5,6,0,12,0,52,4,10,30,17,90.225327,1.7351024,0,0,20,0,0,22,0,2,7,0,1,1.8884894,-2.5890543,-0.52181017,0.57513011,2.6142366,-2.6111681,-0.47420269,0.63373893,2.6652658,-2.364284,-0.38585094,0.70561296,2.8422024,36.636555,7,0.22580644,12,53,3,31,4,10,0.32258064,38,0,22.526733,17.447357,12.325909,13.905413,13.897702,10.324797,6.0022707,7.8130798,0,0,0.81479734,16,0,-0.81304944,-0.43420494,0.094463475,2.5758159,-1.1616566,-0.37344643,0.14136001,2.6338623,-0.52271187,-0.207856,0.1743488,2.8574398,26.253902,11.227654,8.1384087,20.938662,8.8804607,6.3992386,6.1981654,9,3,1,0,2.5910001,-4.1475201,11.090244,0,1,12,1,2,7,1,6.5879998,-6.5879998,2.79934,-2.79934,0.10090766,0.12244522,81.91198,59.731392,13.192325,8.6190128,10.324173,46.551132,0,36.764713,93.007744,0,2.5295215,32.016521,43.204517,7.9044313,0.67871857,0.49437466,0.19076087,0.3212814,0.50562531,0.13052055,295.75668,215.42744,83.125473,140.00078,220.33002,56.875305,0.5,1,6.5879998,-6.5879998,0.21964177,0.11490589,0.58949262,0.43115458,0.19656575,0.41050738,0.56884539,0.21394163,256.87582,187.87883,85.654991,178.88165,247.87863,93.226662,8,0,2,0.21964177,0.11490589,1,2.2533,29.010639,85.326401,54.365173,43.824806,27.047791,1.5507339,0,141.14548,0,107.97822,10.87515,119.75834,10.999887,44.946712,8.4290028,19.161745,141.14548,39.189289,106.61879,138.87,0.36176345,5.9541965,3.7929997,9.5012722,435.75748,533.22339,59.150364,0,0,13.757783,256.54404,54.975895,100.04199,434.46899,2769,45,152,0.15846691,0.27861437,0.0,0,0,0 1264,S(=O)(=O)(Nc1n(ncc1)-c1ccccc1)c1ccc(N)cc1,Sulfaphenazole,,,1,Fourches,,,,,,,,,moderate hepatotoxic,1,LiuZ_OBrien,,,,,,,,,2/2,Fourches LiuZ_OBrien,Positive,1,44.639103,0,0,1,2,3,0,17,0,36,2,5,22,14,64.210976,1.7836381,0,0,15,0,0,14,0,4,2,0,1,1.5816909,-2.338165,-0.65580237,0.72046798,2.4314411,-2.4395792,-0.55066109,0.80591482,2.4109957,-1.9914523,-0.49986199,0.87497139,2.7765775,23.760899,4,0.16666667,17,38,0,24,3,4,0.16666667,21,0,15.57914,12.363872,8.350853,10.087576,10.56048,8.022892,4.3540592,6.357738,0,0,0.7989319,12,0,-0.91794199,-0.40385294,0.083924726,2.4278648,-1.3342919,-0.34756121,0.16445385,2.5145152,-0.42533088,-0.21506757,0.2123327,2.744545,16.84375,7.2664361,4.1103301,12.283417,5.2127051,2.9135821,2.9104469,6,3,1,0,2.0190001,-3.23277,8.5579271,1,1,17,1,3,3,0,5.1490002,-5.1490002,1.6808726,-1.6808726,0.17819606,0.20612249,59.145836,55.538258,17.238026,10.105608,0,4.1846013,0,43.464264,61.274521,34.546043,0,0,9.4210396,6.6511192,0.93282884,0.51516175,0.053295072,0.067171156,0.48483822,0.013876084,281.31256,155.35698,16.072159,20.25676,146.21233,4.1846013,0.5,1,5.1490002,-5.1490002,0.28102544,0.17479122,0.71289903,0.64741981,0.16784932,0.287101,0.35258016,0.11925168,214.98846,195.24196,50.618202,86.580849,106.32736,35.962646,6,0,3,0.28102544,0.17479122,1,2.2553,32.897186,83.016266,6.6407428,0,0,1.5507339,0,196.40295,0,5.0846677,8.5226898,48.171688,18.439579,1.5507339,0,24.246412,226.54338,0,6.6407428,90.010002,0.46637034,5.5849624,3.2805181,8.6218147,301.56931,393.4866,41.437561,0,0,25.817696,195.96815,21.296171,67.255257,314.36899,1075,32,116,0.027493589,0.17627448,0.2,0,1,1 1265,S(=O)(=O)(Nc1nc(nc(OCCO)c1Oc1ccccc1OC)-c1ncccn1)c1ccc(cc1)C(C)(C)C,Bosentan,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,80.069,0,0,3,5,8,0,24,0,68,2,10,39,23,117.56464,1.7288918,0,0,27,0,0,29,0,5,6,0,1,1.5362937,-2.6297877,-0.59611928,0.62363654,2.5852935,-2.5382423,-0.51518881,0.6475867,2.679965,-2.369379,-0.43276986,0.79831368,2.8523841,49.867004,10,0.23809524,24,71,0,42,4,11,0.26190478,47,0,28.045395,22.76712,16.765066,18.88854,18.618671,13.477816,7.3153839,9.5714979,0,0,0.78362489,14,0,-0.85470366,-0.38899481,0.057410851,2.7343948,-0.9441765,-0.40551162,0.13380685,2.8297021,-0.5215764,-0.19888486,0.17228237,3.0090179,31.925171,14.450556,8.5263157,25.469978,11.456366,6.7291689,7.4818816,11,2,0,2,3.3476,-8.12041,14.781764,0,1,24,0,4,10,2,7.6079998,-7.6110001,3.2189281,-3.2189281,0.098662511,0.13503654,144.86984,107.33756,45.185135,11.190562,10.324173,10.105608,4.1846013,98.029106,80.752838,0,0,11.365152,0,26.643961,0.88613671,0.39417377,0.069108918,0.11386327,0.6058262,0.044754356,487.36505,216.79106,38.009113,62.623497,333.19748,24.614382,0.5,1,7.6079998,-7.6110001,0.19019453,0.09946131,0.63540757,0.34408432,0.12736884,0.36459243,0.65591568,0.2372236,349.46689,189.24243,70.051399,200.52165,360.74609,130.47026,7,0,4,0.19019453,0.09946131,1,4.2038999,58.384892,131.71881,6.6407428,41.852516,3.185575,36.934601,0,197.87321,0,122.85085,14.46573,48.171688,125.52701,1.5507339,23.730459,23.388758,193.21738,41.852516,142.00266,145.64999,0.30819827,6.3923173,3.6813252,10.330138,549.98853,703.93884,57.250584,0,0,8.0752068,382.6449,61.634338,78.892708,551.62396,4854,64,204,0.29400584,0.87797642,0.8,4,4,1 1266,S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1,Sulfasalazine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,,,,6/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA),Positive,1,52.325104,0,0,4,6,8,0,18,0,42,4,12,28,16,78.506073,1.8691922,0,0,18,0,0,14,0,4,5,0,1,1.38028,-2.3266885,-0.66464531,0.72716302,2.4248669,-2.4304619,-0.57329291,0.80645877,2.4200699,-1.9834197,-0.51473147,0.8814683,2.7662632,26.038898,6,0.2,18,44,2,30,3,6,0.2,24,0,20.148054,15.03641,9.850853,11.819627,13.348174,9.353178,5.0980763,7.3409014,0,0,0.84527099,16,0,-0.87271923,-0.47345036,0.12726136,2.4072735,-0.94338423,-0.37291819,0.16959108,2.5258727,-0.4279649,-0.22231689,0.26852313,2.6998067,22.68,10.346939,6.4975009,16.966011,7.6508384,4.7648821,4.6358643,9,3,1,0,3.2379999,-3.60009,10.241264,1,1,19,1,3,5,1,6.296,-6.296,2.4226878,-2.4226878,0.12364715,0.18160789,35.700371,79.604424,0,10.105608,20.648346,18.893101,0,61.274521,53.510628,53.388123,0,0,13.566921,21.217657,0.79797751,0.55165124,0.094546512,0.20202246,0.44834873,0.10747596,293.58368,202.95786,34.784576,74.326027,164.95184,39.541447,0.5,1,6.296,-6.296,0.22982846,0.12023507,0.63414216,0.58412796,0.18844467,0.36585784,0.41587204,0.17741318,233.30704,214.90634,69.33062,134.60265,153.00336,65.272026,8,1,3,0.22982846,0.12023507,1,3.7016001,25.385227,89.107681,6.6407428,25.385227,27.047791,34.876747,0,193.64619,0,13.084844,10.07296,72.033905,75.496773,26.935961,8.4290028,24.246412,193.64619,7.7454643,6.6407428,141.31,0.38983503,5.9068904,3.8178589,9.2752714,367.9097,471.32693,56.54118,0,0,8.0752068,206.63521,36.004669,105.31715,398.39899,2428,42,144,0.30636191,0.085163243,0.3,1,2,1 1267,S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1,Sulfadiazine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA),Positive,1,33.171928,0,0,1,2,4,0,12,0,27,2,6,17,9,51.943401,1.9238297,0,0,10,0,0,10,0,4,2,0,1,1.8481435,-2.2970572,-0.66192102,0.71975344,2.4539876,-2.4372473,-0.61856335,0.78166926,2.3891966,-1.9833716,-0.51420099,0.87539202,2.761905,20.048071,3,0.16666667,12,28,0,18,3,3,0.16666667,16,0,12.303119,9.554471,5.5414519,6.6817985,8.0773172,6.2150655,2.4880338,3.6329932,0,0,0.84754312,10,0,-0.84790307,-0.38257855,0.10091532,2.2862215,-1.3342901,-0.42180359,0.16408004,2.3240883,-0.40723139,-0.20356947,0.21629018,2.5710671,13.432098,5.7600002,3.7288942,10.450126,4.4050279,2.812866,2.7078292,6,3,1,0,-0.026000001,-2.2722001,6.443193,1,1,12,1,2,2,0,4.9559999,-4.9559999,1.5069731,-1.5069731,0.20589121,0.26206657,46.890934,29.857702,25.857038,0,10.105608,0,4.1846013,56.526333,48.276257,0,0,0,0,18.016272,0.86522949,0.5123542,0.075157128,0.13477053,0.48764578,0.059613395,207.40826,122.81886,18.016272,32.30648,116.89588,14.29021,0.5,1,4.9559999,-4.9559999,0.29196933,0.18159807,0.56528938,0.49234116,0.21927027,0.43471059,0.50765884,0.21544032,135.50821,118.02144,52.562317,104.20654,121.69331,51.644222,5,0,2,0.29196933,0.18159807,1,0.85960001,32.897186,98.147743,6.6407428,0,0,1.5507339,0,122.64464,0,4.6558404,6.3694901,48.171688,33.57106,1.5507339,0,21.060839,155.54182,0,6.6407428,97.970001,0.54234898,5.1699252,3.0228171,7.8626499,239.71474,295.30298,43.381676,0,0,25.817696,130.52563,25.787182,69.199371,250.282,536,23,86,0.084357925,0.039586876,0.0,0,0,1 1268,S(=O)(=O)(Nc1ncnc(OC)c1OC)c1ccc(N)cc1,Sulfadoxine,0,Zhu Calibration,0,Fourches,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/3,Zhu Fourches LiuR,Negative,0,40.9631,0,0,2,4,5,0,12,0,35,2,7,21,9,67.202385,1.9200681,0,0,12,0,0,14,0,4,4,0,1,1.9782395,-2.3386078,-0.57572281,0.52371049,2.4875162,-2.4388649,-0.50906599,0.60078251,2.4302597,-2.0265484,-0.38435176,0.74323404,2.7713861,28.252897,5,0.22727273,12,36,0,22,3,5,0.22727273,24,0,15.457819,12.216267,7.3867512,8.4222851,9.9746933,7.2731433,2.3213673,3.2996597,0,0,0.84910399,11,0,-0.864667,-0.39923605,0.03527341,2.4001031,-1.3342928,-0.45975313,0.12742102,2.456809,-0.48442256,-0.18818331,0.14601402,2.6759238,17.355371,7.5130072,4.260355,14.210814,6.0861349,3.4228885,4.1185207,8,3,1,0,0.076739997,-2.3937399,7.7415466,1,1,12,1,2,4,0,5.5300002,-5.5320001,1.9736835,-1.9736835,0.160952,0.22305833,69.003174,58.263184,34.315559,0,0,10.105608,4.1846013,105.29044,0,0,0,0,0,23.023785,0.87733179,0.42182767,0.075689733,0.12266821,0.57817233,0.046978474,266.87234,128.31422,23.023785,37.313995,175.87213,14.29021,0.45454547,0.83333331,5.5300002,-5.5320001,0.26166365,0.16268981,0.37898326,0.3641651,0.18925843,0.62101674,0.63583493,0.43175831,115.28153,110.77405,57.569828,188.90482,193.41229,131.33498,6,0,2,0.26166365,0.16268981,1,0.8768,54.896965,98.147743,6.6407428,0,0,72.318466,0,87.358269,0,15.142696,7.6798902,48.171688,55.570835,1.5507339,10.058029,21.489666,120.25546,0,77.408478,116.43,0.46827638,5.4594316,3.1772256,8.4977655,304.18634,365.4841,45.885433,0,0,25.817696,153.89351,61.539974,71.703125,310.33398,930,33,106,0.076806478,0.13113019,0.0,0,0,0 1269,S(=O)(=O)(Nc1noc(c1)C)c1ccc(N)cc1,Sulfamethoxazole,1,Zhu LD,1,Fourches,0,1,LiuR_2015,,,,,,moderate hepatotoxic,1,LiuZ_OBrien,,,,,,1,1,Chen,5/5,Zhu Fourches LiuR LiuZ_OBrien Chen,Positive,1,33.540722,1,0,0,1,3,0,11,0,28,2,5,17,8,53.823135,1.9222548,0,0,10,0,0,11,0,3,3,0,1,1.8581145,-2.3048303,-0.62337822,0.68784034,2.4308014,-2.4320927,-0.53807992,0.80591482,2.4101112,-1.985093,-0.49986199,0.85431087,2.7694435,20.417276,3,0.16666667,11,29,0,18,3,3,0.16666667,18,0,12.466255,9.8608046,5.8867512,6.8449349,7.9711637,6.2724428,2.8987174,4.0268402,0,0,0.8574717,10,0,-0.92383438,-0.35586563,0.079774961,2.3056736,-1.3342893,-0.39145333,0.16445385,2.364167,-0.48405203,-0.20176119,0.19305076,2.5940025,13.432098,5.3254437,3.4844444,11.089366,4.3400064,2.8104601,2.831054,6,3,1,0,0.93099999,-2.0386,6.3716831,1,1,11,1,2,2,0,4.131,-4.131,1.4756203,-1.4756203,0.20298257,0.31102911,55.196079,29.945944,25.696545,10.105608,0,4.1846013,0,55.51239,0,34.546043,0,0,10.885262,12.553479,0.88423997,0.47562796,0.098223768,0.11576001,0.52437204,0.017536238,211.00261,113.49718,23.43874,27.623343,125.12878,4.1846013,0.5,1,4.131,-4.131,0.35027838,0.21786493,0.58413726,0.5527581,0.21825969,0.41586271,0.4472419,0.19760303,139.39032,131.90242,52.082424,99.235634,106.72353,47.15321,5,0,2,0.35027838,0.21786493,1,1.36602,32.897186,84.173279,6.6407428,0,5.4488211,11.284855,0,88.215919,0,38.410683,6.2902899,57.905807,19.596598,1.5507339,5.4488211,21.489666,121.11311,0,39.966759,98.220001,0.54234898,5.1699252,3.0214891,7.8609862,238.62595,295.38235,42.901787,0,0,25.817696,119.33508,35.657051,68.719482,253.282,535,22,88,0.09943261,0.018912895,0.0,0,0,1 1270,S(=O)(=O)(Nc1onc(C)c1C)c1ccc(N)cc1,Sulfisoxazole,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,36.634308,1,0,0,1,3,0,11,0,31,2,5,18,10,57.910847,1.8680918,0,0,11,0,0,13,0,3,3,0,1,1.9128264,-2.3315523,-0.62337816,0.33977389,2.4426053,-2.4333379,-0.53807992,0.5470022,2.457588,-2.0341148,-0.48311305,0.65351117,2.777827,22.603691,3,0.15789473,11,32,0,19,3,3,0.15789473,21,0,13.336499,10.783455,6.809401,7.7151785,8.3986845,6.6950922,3.3213673,4.4543605,0,0,0.83583289,10,0,-0.93321794,-0.35586554,-0.036079213,2.3689799,-1.3342907,-0.3766948,0.087375678,2.437196,-0.48062959,-0.19714174,0.1795931,2.6566839,14.409972,5.5510206,3.3217993,12.033255,4.58285,2.7193377,3.0637002,6,3,1,0,1.077,-2.19907,6.8352213,1,1,11,1,2,2,0,4.1230001,-4.1230001,1.4823786,-1.4823786,0.20207435,0.34620833,56.801674,45.329639,17.238026,10.105608,0,4.1846013,0,64.213699,2.5295215,32.016521,10.885262,0,0,12.553479,0.93458062,0.47760269,0.049064234,0.065419406,0.52239728,0.016355168,239.11996,122.19849,12.553479,16.738081,133.65955,4.1846013,0.5,1,4.1230001,-4.1230001,0.35095805,0.21828766,0.60527092,0.44320491,0.20355986,0.39472908,0.55679506,0.1911692,154.86343,113.39754,52.082424,100.99461,142.46049,48.912178,5,0,2,0.35095805,0.21828766,1,1.67444,32.897186,84.173279,6.6407428,0,5.9423227,11.284855,0,70.572739,0,74.428772,6.7639899,57.905807,19.596598,1.5507339,5.9423227,24.181738,103.46992,0,73.29277,98.220001,0.52150291,5.2479277,3.0377982,8.0357285,255.85803,319.81152,42.901787,0,0,25.817696,141.84312,28.957499,68.719482,267.30899,614,26,94,0.05869462,0.036012787,0.0,0,0,0 1271,S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1,Dapsone,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,35.825516,1,0,0,1,2,0,12,0,29,2,4,17,12,50.84235,1.7531844,0,0,12,0,0,12,0,2,2,0,1,1.9409156,-2.3574033,-0.62401831,0.71971637,2.3778443,-2.3543689,-0.53807992,0.80591482,2.4476223,-1.9873667,-0.49986199,0.85431087,2.7440462,18.274485,2,0.11111111,12,30,0,18,2,2,0.11111111,18,0,12.466255,9.814744,6.6188021,7.9662552,7.9980373,6.4448295,3.6427345,5.2659864,0,0,0.795147,10,0,-0.8609578,-0.45907104,0.092748627,2.3724823,-1.3347858,-0.34701991,0.16445385,2.4657748,-0.40956798,-0.21605732,0.19305076,2.6684604,13.432098,5.3254437,3.0625,10.263259,3.9946983,2.2635703,2.4116838,4,4,1,0,1.414,-2.7911899,6.7740979,1,1,12,1,2,2,0,4.3179998,-4.3179998,1.7535757,-1.7535757,0.14824377,0.26594236,62.418716,34.123089,34.476051,0,0,8.3692026,0,49.019615,6.5127993,0,0,0,0,45.318764,0.77652198,0.41979653,0.18864092,0.22347802,0.58020347,0.034837097,186.55028,100.85117,45.318764,53.687965,139.38705,8.3692026,0.5,1,4.3179998,-4.3179998,0.3052339,0.20842983,0.64074159,0.63156974,0.18864092,0.35925844,0.36843029,0.17061752,153.93062,151.7272,45.318764,86.30761,88.51104,40.98885,5,0,2,0.3052339,0.20842983,1,1.6838,65.794373,48.171688,6.8792672,0,0,3.1014678,0,141.14548,0,5.513495,6.7160602,48.171688,0,3.1014678,0,5.513495,206.93985,0,6.8792672,86.18,0.54234898,5.1699252,2.9636931,7.8678007,240.23824,312.27682,32.016521,0,0,35.484978,148.23627,6.5127993,67.501503,248.306,516,26,88,0.053717185,0.0043248939,0.0,0,0,1 1272,S(=O)(C(c1ccccc1)c1ccccc1)CC(=O)NO,Adrafinil,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,42.807896,1,0,0,1,3,0,12,0,35,2,5,20,14,57.563301,1.6446657,0,0,15,0,0,15,0,1,3,0,1,2.015867,-2.4436135,-0.64846617,0.66183239,2.5500679,-2.5740645,-0.53807992,0.75802726,2.5654783,-2.1419978,-0.48474175,0.85144693,2.851315,21.074104,5,0.23809524,12,36,1,21,4,6,0.2857143,23,0,14.372033,11.546414,8.5579596,10.087576,9.7195454,7.5031338,4.7522707,6.7079082,0,0,0.77632087,9,0,-0.870785,-0.40137255,0.079681635,2.5136793,-1.1693619,-0.34395212,0.15580922,2.5968952,-0.48358092,-0.21605732,0.19305076,2.8085711,16.371881,8.4444447,4.7647057,12.782451,6.500587,3.6301091,4.1546717,4,2,1,0,1.38,-3.46894,8.0896635,1,1,12,1,2,5,0,3.6860001,-3.688,2.0149472,-2.0149472,0.14575468,0.30615917,4.4170794,55.45002,0,19.927399,10.324173,12.949531,0,13.136708,122.54904,0,0,5.3395767,24.733065,16.008261,0.75650942,0.63814753,0.16178113,0.24349059,0.3618525,0.081709467,215.48024,181.76665,46.080902,69.354607,103.0682,23.273705,0.44444445,0.80000001,3.6860001,-3.688,0.15436788,0.15455532,0.68654817,0.60753459,0.16178113,0.31345183,0.39246541,0.15167071,195.55284,173.04703,46.080902,89.282005,111.78783,43.201103,5,0,2,0.15436788,0.15455532,1,2.1256001,20.625084,29.344627,69.015724,17.233564,6.37115,0,0,176.43184,2.7759552,0,7.8618898,47.948059,0,46.229187,9.1471052,0,176.43184,22.492348,19.549404,85.610001,0.48464775,5.3923173,2.9850442,8.3831463,284.83484,372.72601,29.575182,0,0,10.885262,184.47118,26.086239,57.425968,289.35501,797,28,96,0.076295212,0.034576721,0.0,0,0,0 1273,S(=O)(C)c1ccc(cc1)\C=C\1/c2c(cc(F)cc2)C(CC(O)=O)=C/1C,Sulindac,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,8/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,52.398479,0,0,2,3,3,0,12,0,42,2,5,25,20,65.797012,1.5665956,0,0,20,0,1,17,0,0,3,0,1,1.6451968,-2.3215072,-0.63454574,0.63816911,2.4442432,-2.2978144,-0.52130526,0.80308008,2.5969219,-2.0376923,-0.45565376,0.84914166,2.7706077,25.12352,4,0.14814815,12,44,3,27,3,4,0.14814815,29,0,18.137465,14.692328,11.825909,13.560114,11.863081,9.2976885,6.3438582,8.6429968,0,0,0.77963698,12,0,-0.86485541,-0.44748348,0.065606244,2.6067877,-0.87251592,-0.28231773,0.13841945,2.7534993,-0.47598627,-0.19713652,0.20311292,2.9211569,19.753086,8.3471403,4.4659748,15.396119,6.4337578,3.4135094,3.9621961,3,1,1,0,3.3699999,-5.3863201,9.7718754,0,1,17,1,3,4,0,3.47,-3.471,1.8466655,-1.8466655,0.14294463,0.33215329,21.326929,55.62056,29.744585,4.1846013,10.324173,14.708499,0,130.91995,12.254904,0,0,11.908636,13.566921,23.775803,0.77375573,0.58606571,0.15000312,0.22624424,0.41393429,0.076241121,254.05153,192.42621,49.251358,74.284027,135.90935,25.032671,0.5,1,3.47,-3.471,0.18991354,0.18726592,0.77001548,0.46877715,0.11373341,0.22998454,0.53122282,0.11625113,252.82346,153.91621,37.342724,75.5121,174.41936,38.16938,6,0,3,0.18991354,0.18726592,1,4.3655,0,31.831308,52.532639,25.385227,9.5567245,36.427483,0,129.87344,36.511589,48.286129,9.7892199,47.948059,14.960114,36.05698,12.7423,6.37115,142.3707,25.388649,84.566589,73.580002,0.42433795,5.7548876,3.3997183,8.9949522,328.33557,457.15765,16.008261,0,0,0,241.43474,27.845207,43.142105,356.41699,1517,40,132,0.067369655,0.079915769,0.1,0,0,1 1274,S(=O)(CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)c1ccccc1,Sulfinpyrazone,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/4,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,61.321861,0,0,2,3,3,0,18,0,49,0,3,29,21,77.885406,1.5894982,0,0,23,0,0,20,0,2,3,0,1,1.435994,-2.4818373,-0.63825476,0.70141345,2.6875417,-2.5665843,-0.53807992,0.80591482,2.5884502,-2.2669435,-0.49986199,0.85431087,2.9369073,30.79814,6,0.1875,18,52,2,32,5,6,0.1875,32,0,20.216969,16.495735,13.151818,15.484917,14.164703,10.698723,7.2176495,10.024405,0,0,0.75583637,13,0,-0.86405385,-0.38390318,0.081635259,2.7101431,-1.067979,-0.33441985,0.16445385,2.7357454,-0.50684142,-0.21605732,0.19305076,2.9941752,22.203125,10.543388,5.0868044,16.286318,7.641665,3.6543474,4.2915373,5,0,1,0,2.9000001,-5.6749401,11.561672,0,1,23,1,4,6,0,4.244,-4.244,2.2878401,-2.2878401,0.11327588,0.26801571,21.497471,85.910667,10.677375,4.1846013,0,25.899061,0,86.66613,110.29414,0,0,0,27.133842,16.008261,0.82218331,0.61838776,0.11111323,0.1778167,0.38161224,0.066703476,319.23038,240.10237,43.142105,69.041168,148.16917,25.899061,0.46153846,0.85714287,4.244,-4.244,0.13407163,0.13430725,0.78834951,0.58455396,0.11111323,0.21165052,0.41544604,0.10053729,306.09366,226.96567,43.142105,82.177872,161.30588,39.03577,7,0,4,0.13407163,0.13430725,1,3.7955,6.0035834,34.603413,67.273834,17.233564,4.4107962,1.5507339,0,264.64777,18.868406,5.513495,11.36804,71.81028,0,11.965114,0,5.513495,283.51617,27.751131,19.549404,76.900002,0.38828552,6,3.493377,9.4430037,388.27155,535.15552,43.142105,0,0,0,290.51273,39.03577,43.142105,404.48999,2231,47,152,0.080616854,0.074166492,0.5,0,4,1 1275,S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2c(n1)cc(OC)cc2,Omeprazole,1,Zhu Calibration,,,1,1,LiuR_2015,,,,,,,,,,,I ,0,Rodgers,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,51.195068,0,0,3,4,6,0,15,0,43,2,8,24,16,73.622116,1.7121422,0,0,17,0,0,19,0,3,3,0,1,1.5352314,-2.3781588,-0.56377584,0.45089063,2.4481535,-2.3156435,-0.50863194,0.56897813,2.5246389,-2.1045735,-0.33206865,0.66446382,2.7338138,32.280933,5,0.1923077,16,45,0,26,3,5,0.1923077,29,0,17.26722,14.860425,11.016508,12.154336,11.528407,8.7624245,4.1302624,5.4375238,0,0,0.77580321,13,0,-0.84838802,-0.42562145,-0.058513351,2.5274158,-0.88723654,-0.31157309,0.10341401,2.623554,-0.48655948,-0.15479371,0.11814021,2.8099623,18.781065,8.1314831,4.0655999,15.237963,6.5336437,3.2439153,4.1483092,6,1,1,0,1.3150001,-3.78087,9.5173721,0,1,16,1,3,5,0,3.2980001,-3.3010001,2.1819289,-2.1819289,0.14885092,0.27986419,107.67879,88.200325,0,19.296389,0,0,13.166624,76.468605,0,0,5.6825762,0,5.8194671,21.015774,0.88141572,0.32308686,0.079552233,0.11858428,0.67691314,0.039032049,297.32669,108.98643,26.835241,40.001865,228.34213,13.166624,0.46153846,0.85714287,3.2980001,-3.3010001,0.10218314,0.18782187,0.63979065,0.23793499,0.095992245,0.36020932,0.76206499,0.26421708,215.81967,80.262268,32.380924,121.50889,257.06628,89.12796,7,0,3,0.10218314,0.18782187,1,3.1661401,21.999775,57.656902,36.334934,0,9.1278973,71.460815,0,74.432182,0,94.372452,9.3226099,24.085844,55.570835,17.478609,19.614754,4.2882738,87.377472,0,156.96918,96.309998,0.43739632,5.7004399,3.4547644,8.8573732,337.32855,445.24567,26.698349,0,0,0,257.07608,26.303333,38.063503,345.423,1419,39,126,0.53541672,0.39707142,0.3,0,1,1 1276,S(=O)(Cc1nccc(OC)c1OC)c1[nH]c2cc(OC(F)F)ccc2n1,Pantoprazole,,,1,Fourches,,,,LiuZ_PLOS_SIDER,7,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,48.683895,0,0,3,4,7,0,15,0,41,2,9,26,17,82.301384,2.0073509,0,0,16,0,2,15,0,3,4,0,1,1.5231543,-2.3277645,-0.57444292,0.48607373,2.4366109,-2.30814,-0.53337586,0.60129541,2.5057573,-2.0569327,-0.33578601,0.67642319,2.7188966,32.230106,7,0.25,16,43,0,28,3,7,0.25,27,0,18.681435,14.679302,9.6712084,10.861443,12.51157,8.7220201,3.2135956,4.4494896,0,0,0.87576056,14,0,-0.84822172,-0.45507693,-0.029373934,2.4771702,-0.89009064,-0.38126954,0.11904002,2.5759487,-0.48485357,-0.18507119,0.12485974,2.7570159,20.727041,9.4674559,5.0934258,16.85323,7.6304059,4.0792637,4.9460378,7,1,1,0,1.04366,-3.5941801,9.3706417,0,1,16,1,3,7,0,4.2020001,-4.2059999,2.7512732,-2.7512732,0.12763968,0.22194923,79.877937,77.30764,27.881975,19.296389,0,0,31.696165,49.019615,0,0,29.499847,0,8.3232231,21.015774,0.82253021,0.31361628,0.085307978,0.1774698,0.68638372,0.092161827,282.88339,107.85846,29.338997,61.03516,236.0601,31.696165,0.5,1,4.2020001,-4.2059999,0.22846264,0.14740847,0.51628244,0.33269829,0.17068562,0.48371759,0.66730171,0.31303197,177.55911,114.42112,58.701954,166.35945,229.49745,107.6575,7,0,3,0.22846264,0.14740847,1,3.1507001,32.999664,57.656902,54.674469,0,2.7567475,71.460815,0,92.075371,0,62.884075,9.0384102,24.085844,96.490952,17.478609,36.826569,4.2882738,105.02066,0,90.317139,105.54,0.41210872,5.8073549,3.5816407,9.088356,343.91858,437.76236,29.202106,0,0,0,264.00952,26.303333,40.567257,383.375,1806,40,134,0.16688997,0.30503523,0.5,0,0,1 1277,S(=O)(Cc1nccc(OCC(F)(F)F)c1C)c1[nH]c2c(n1)cccc2,Lansoprazole,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,I ,0,Rodgers,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,46.9701,0,0,3,4,5,0,15,0,39,2,7,25,18,77.31794,1.9825114,0,0,16,0,3,14,0,3,2,0,1,1.4958628,-2.3637459,-0.58802575,0.59105569,2.4983709,-2.4525046,-0.50148004,0.67875862,2.5096982,-2.1552792,-0.41421989,0.76783353,2.730428,28.507898,5,0.18518518,16,41,0,27,3,6,0.22222222,25,0,18.026733,13.947877,9.378315,10.620955,11.832318,8.6236286,4.1564655,5.5638967,0,0,0.88032174,13,0,-0.84835625,-0.40386787,0.03884273,2.4863536,-0.91273594,-0.34056461,0.23294757,2.5682549,-0.50592357,-0.1807376,0.19308831,2.7612166,19.753086,8.3471403,5.2584882,15.796437,6.6089396,4.1324215,4.1759081,5,1,1,0,1.78976,-4.6530099,9.0047398,0,1,16,1,3,5,0,4.112,-4.1139998,2.4246099,-2.4246099,0.17043997,0.25185233,44.887321,71.211037,14.951293,19.296389,0,0,22.212126,55.51239,24.509808,0,41.408482,0,5.8194671,18.512018,0.85378373,0.45791033,0.076437108,0.14621627,0.5420897,0.069779165,271.7767,145.76216,24.331486,46.54361,172.55817,22.212126,0.46153846,0.85714287,4.112,-4.1139998,0.24805447,0.15070491,0.59558815,0.42656931,0.20609139,0.40441188,0.57343066,0.19832049,189.58781,135.78569,65.603073,128.73251,182.53464,63.129444,7,0,3,0.24805447,0.15070491,1,3.78162,10.999887,65.41642,36.334934,20.926258,5.9423227,0.69307917,0,109.71855,0,100.68335,8.6935101,24.085844,89.451286,25.238125,11.185751,4.2882738,122.66384,20.926258,52.87542,87.080002,0.42433795,5.7548876,3.5334995,8.9752445,318.32031,419.58182,24.194593,0,0,0,244.13058,26.303333,35.559746,369.367,1631,36,132,0.30110645,0.34443268,0.3,1,0,1 1278,S(=O)(Cc1nccc(OCCCOC)c1C)c1[nH]c2c(n1)cccc2,Rabeprazole,1,Zhu LD,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,7,1,,,,,,,,,,,,,,3/3,Zhu LiuR LiuZ_SIDER,Positive,1,54.288654,0,0,3,4,6,0,15,0,46,2,8,25,17,77.276756,1.6799295,0,0,18,0,0,21,0,3,3,0,1,1.4472445,-2.5301447,-0.5251267,0.57061416,2.5112469,-2.5595324,-0.42674729,0.65615773,2.5282426,-2.2962422,-0.39307514,0.70988786,2.7491541,34.467346,8,0.2962963,16,48,0,27,6,8,0.2962963,32,0,17.648054,15.136446,11.292529,12.53517,12.185872,9.4000521,4.8029122,6.2103434,0,0,0.76531672,15,0,-0.84838825,-0.38847336,0.026911447,2.5334392,-0.88812053,-0.33395827,0.11451183,2.614001,-0.5210557,-0.1793544,0.15803,2.8069773,19.753086,9.7962961,5.2584882,16.16975,7.9481969,4.238091,5.1408143,6,1,1,0,1.387,-3.9144299,10.027605,0,1,16,1,3,8,0,3.652,-3.654,2.31721,-2.31721,0.14016041,0.2635254,93.367043,107.48926,0,19.296389,0,0,13.166624,64.213699,24.509808,0,5.6825762,0,5.8194671,21.015774,0.88717908,0.34194806,0.075685896,0.11282094,0.65805191,0.037135042,314.55878,121.24133,26.835241,40.001865,233.31931,13.166624,0.46666667,0.875,3.652,-3.654,0.092278205,0.16967706,0.64346349,0.28926939,0.091326907,0.35653651,0.71073061,0.26520962,228.14682,102.56354,32.380924,126.41382,251.9971,94.03289,8,0,3,0.092278205,0.16967706,0.75999999,3.25582,10.999887,57.656902,47.33482,41.852516,5.9423227,36.076946,0,109.71855,18.868406,55.803009,9.7373104,35.085732,44.570946,17.478609,11.185751,4.2882738,141.53224,41.852516,88.259285,96.309998,0.42433795,5.7548876,3.6296337,8.9646902,354.56064,469.67484,26.698349,0,0,0,272.88458,26.303333,38.063503,359.44998,1695,36,126,0.47690386,0.46779379,0.7,0,0,1 1279,S(=O)(Cc1occc1)CC(=O)NC\C=C/COc1nccc(c1)CN1CCCCC1,Lafutidine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,67.464996,0,0,3,4,4,0,11,0,59,1,5,30,18,95.332108,1.6157985,0,0,22,0,0,29,0,3,4,0,1,1.168681,-2.7716775,-0.58962297,0.58332306,2.682107,-2.7457697,-0.50263178,0.6695624,2.7513506,-2.4999349,-0.43942064,0.79855764,2.949369,44.831001,11,0.34375,11,61,2,32,4,12,0.375,48,0,21.020451,17.942036,13.68987,15.037323,14.686673,11.768034,6.3651905,7.857738,0,0,0.74790472,20,0,-0.8736012,-0.41014892,0.063066438,2.6172214,-1.1625974,-0.31448901,0.11994211,2.6839387,-0.5240044,-0.19738303,0.18506792,2.8688281,24.638672,14.21,10.00378,20.889523,11.975679,8.3950834,8.3388739,7,1,1,0,0.93599999,-3.57249,12.00769,0,1,18,1,3,13,1,5.2420001,-5.243,2.9592912,-2.9592912,0.091555096,0.20858577,94.315201,97.436966,4.2653861,51.381813,0,12.949531,0,108.15214,33.211121,0,0,5.6825762,13.566921,21.152664,0.87932605,0.41112766,0.091383971,0.12067398,0.58887237,0.029290006,388.76263,181.76543,40.402161,53.351692,260.34891,12.949531,0.5,1,5.2420001,-5.243,0.10854635,0.15449171,0.57362747,0.32367992,0.14682169,0.4263725,0.67632008,0.27955082,253.60893,143.10353,64.911972,188.50539,299.0108,123.59341,10,0,3,0.10854635,0.15449171,0.80000001,3.1933999,29.010639,49.254471,43.411621,93.478554,8.6343956,9.5073462,0,142.97989,56.605217,40.487743,11.68411,57.455406,30.909731,18.01075,13.448997,0,235.25826,98.737343,19.549404,103.88,0.37005648,6,4.1410456,9.4565535,442.11432,577.02136,35.257759,0,0,5.6825762,303.61011,74.56028,40.940334,431.55701,3426,35,144,0.057368994,0.74168807,0.3,0,0,1 1280,S(C(=O)C)C1C2C3CC[C@]4(OC(=O)CC4)[C@]3(CCC2[C@@]2(C(C1)=CC(=O)CC2)C)C,Spironolactone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,0,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Positive,1,69.685379,0,0,2,2,3,0,0,0,61,0,3,29,22,83.735878,1.3727193,0,0,24,0,0,32,0,0,4,0,1,1.5043033,-2.9445248,-0.48016131,0.41167247,2.9879901,-2.8869994,-0.40543211,0.41038668,3.0433693,-2.688365,-0.30326509,0.55929601,3.2397187,42.052624,1,0.030303031,0,65,4,33,2,2,0.060606062,61,0,20.604084,18.60845,15.750712,16.189871,13.683925,12.194419,9.8543196,10.373575,7,4,0.74204797,12,0,-0.79427898,-0.41666064,-0.033141796,3.4232674,-0.86093724,-0.31014708,-0.012408319,3.4977348,-0.53906256,-0.21368673,0.11613683,3.6583586,20.877869,7,2.9575,19.452211,6.5049286,2.7430375,4.3632846,4,0,1,0,4.0190001,-5.2382898,11.377474,0,1,25,0,5,2,2,2.9230001,-2.9230001,1.7418914,-1.7418914,0.15085982,0.17681743,169.00829,4.2653861,0,18.893101,0,14.708499,0,73.164093,59.464512,0,0,0,40.700764,2.503756,0.84867585,0.45944414,0.11289149,0.15132414,0.54055583,0.038432654,324.79538,175.83313,43.204517,57.913017,206.87526,14.708499,0.5,1,2.9230001,-2.9230001,0.2254533,0.19500513,0.74025577,0.20231743,0.17029591,0.2597442,0.79768258,0.089448288,283.30209,77.428581,65.173676,99.406288,305.27982,34.232609,6,1,5,0.2254533,0.19500513,0.13793103,4.8523002,0,17.485846,85.362495,0,13.232388,3.185575,0,17.643185,169.81564,132.19759,11.2211,82.58654,0,13.232388,5.9615302,0,187.45883,17.485846,132.19759,60.439999,0.39679351,6.044394,3.2226024,9.4666386,382.7084,561.39496,40.700764,0,0,0,279.08966,36.105354,40.700764,416.582,1905,61,174,0.032266591,0.28704241,0.5,2,1,1 1281,S(C(=O)C)C[C@H](Cc1ccccc1)C(=O)NCC(OCc1ccccc1)=O,Acetorphan,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,59.504238,0,0,2,3,3,0,12,0,50,1,4,27,19,77.912216,1.5582443,0,0,21,0,0,23,0,1,4,0,1,1.7049856,-2.5576372,-0.60532242,0.65865636,2.5972934,-2.7025423,-0.50180095,0.69187254,2.5633466,-2.3014932,-0.46335462,0.79373604,2.8660502,32.87376,9,0.32142857,12,51,3,28,4,12,0.42857143,36,0,19.484917,16.037018,12.67928,14.363597,13.041714,9.6743221,6.4871993,8.584918,1,0,0.7462315,15,0,-0.81782895,-0.40224671,0.072489142,2.5680082,-1.1626828,-0.26386139,0.13891806,2.5952926,-0.50652081,-0.21568938,0.18973169,2.8365433,23.280613,13.265306,9.8461542,18.074429,10.191748,7.5062108,6.8225927,5,1,1,0,3.326,-4.9115801,10.984765,0,1,12,1,2,10,0,5.0289998,-5.0289998,2.2474098,-2.2474098,0.1254178,0.15415563,63.548141,74.666695,13.192325,19.053595,12.949531,14.708499,0,13.118393,142.30966,0,0,0,40.700764,2.6406472,0.82110977,0.50081974,0.10920306,0.17889026,0.49918029,0.069687203,325.88879,198.76945,43.341408,70.999443,198.11879,27.65803,0.46666667,0.875,5.0289998,-5.0289998,0.13103996,0.14515808,0.62550002,0.47889587,0.15899193,0.37449998,0.5211041,0.21550806,248.2536,190.06815,63.102028,148.63464,206.8201,85.532616,8,0,2,0.13103996,0.14515808,1,3.2509699,18.01075,17.057018,82.58654,35.673141,10.781946,18.868406,0,176.43184,0,86.471817,10.62287,82.58654,0,22.421547,6.37115,0,216.2265,52.73016,65.545555,72.470001,0.39086518,5.8073549,3.7207479,9.2071981,396.88824,516.57428,40.700764,0,0,5.6825762,289.83066,40.596367,46.383339,385.48398,2202,33,126,0.034554005,0.10484009,0.4,1,0,1 1282,S(C(=O)[C@]1(O)[C@]2(CC(O)[C@@]3(F)C(CC(F)C4=CC(=O)C=C[C@]34C)C2CC1C)C)CF,Fluticasone,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/3,Zhu LiuZ_SIDER Rodgers,Negative,0,64.502411,0,0,3,3,4,0,0,0,57,2,6,30,24,93.230385,1.6356208,0,0,22,0,3,27,0,0,4,0,1,1.7820674,-2.8902161,-0.49678874,0.42574725,3.0033913,-2.9280093,-0.41830462,0.50640702,2.9914696,-2.6703584,-0.31001094,0.59720081,3.2265606,37.32159,2,0.060606062,0,60,4,33,3,3,0.090909094,56,0,22.275656,18.01679,13.947229,14.568549,13.873917,11.279801,8.2368879,8.9491606,9,5,0.83061582,13,0,-0.78945541,-0.38193783,0.0059509766,3.3677945,-0.92793918,-0.31479967,0.11051852,3.3895104,-0.53789371,-0.20814855,0.15365586,3.5855408,23.168043,7.25,2.7334712,21.331156,6.6554575,2.5040612,4.7322865,4,2,1,0,4.0679998,-4.5870199,10.806813,0,1,20,1,4,3,0,4.7259998,-4.7270002,2.4897821,-2.4897821,0.089904673,0.15607013,76.776947,34.76263,22.956936,8.458519,31.082926,0,0,71.569962,69.51088,0,0,35.725906,27.133842,15.535081,0.72179425,0.55773336,0.19921757,0.27820575,0.44226667,0.07898818,284.03589,219.47568,78.394829,109.47775,174.03796,31.082926,0.46153846,0.85714287,4.7259998,-4.7270002,0.13753703,0.14385445,0.54252613,0.34847254,0.28618804,0.45747387,0.65152746,0.17128584,213.49142,137.12869,112.61889,180.0222,256.38492,67.403313,7,0,4,0.13753703,0.14385445,0.36666667,3.4691,50.770454,9.7403812,64.539322,23.169008,13.232388,3.185575,0,52.929554,56.605217,177.07793,10.67046,47.724434,95.650795,13.232388,20.000463,0,109.53477,32.909389,132.19759,74.599998,0.37824166,6.044394,3.2334452,9.5618706,393.51364,535.16193,27.133842,0,0,0,289.47324,18.893101,54.267685,444.51398,2021,74,178,0.17564762,0.32988295,0.4,3,0,0 1283,S(C(C)C)c1ccc(cc1)C(O)C(CNCCCCCCC)C,Suloctidil,,,1,Fourches,,,,,,,,,,,,,,,,,1,1,Chen,2/2,Fourches Chen,Positive,1,63.339756,0,0,2,3,2,0,6,0,58,2,4,23,21,73.799431,1.272404,0,0,20,0,0,35,0,1,1,0,1,2.1075766,-2.717587,-0.48960879,0.57027745,2.6513915,-2.7639616,-0.44899541,0.58095229,2.7699389,-2.457881,-0.38706884,0.67654115,2.9068995,41.202244,12,0.52173913,6,58,0,23,13,12,0.52173913,52,0,17.07914,16.163158,13.991199,14.664926,11.040913,10.075566,7.7907815,8.6470661,2,2,0.65159452,17,0,-0.85146594,-0.35213292,0.060274929,2.7067146,-1.1529875,-0.26386139,0.12196433,2.8002264,-0.53333044,-0.2071524,0.17165749,2.9527233,21.043478,12.375,9.1571283,20.261532,11.893872,8.7892179,10.477742,2,2,1,1,6.3759999,-5.5920601,10.395974,0,1,6,0,1,12,2,2.6559999,-2.6559999,1.5398889,-1.5398889,0.1365315,0.25123402,137.43875,26.231859,8.6190128,0,10.324173,0,0,48.611984,134.30577,19.760618,0,0,0,7.9044313,0.95363998,0.53556621,0.020103,0.046360023,0.46443379,0.026257025,374.96799,210.58281,7.9044313,18.228603,182.61378,10.324173,0.47058824,0.8888889,2.6559999,-2.6559999,0.15963855,0.33885542,0.80028099,0.2006457,0.070359327,0.19971898,0.79935431,0.12935965,314.66779,78.893204,27.665049,78.528824,314.30341,50.863773,9,0,1,0.15963855,0.33885542,0.17391305,5.5121002,43.395977,0,2.7759552,36.879158,7.5963712,1.5507339,0,70.572739,100.81068,165.52361,10.32995,0,25.385227,23.972281,12.43018,0,164.91476,36.879158,165.52361,32.259998,0.42622864,5.523562,3.8128755,8.6875334,393.19659,518.07068,0,0,0,0,341.51468,0,19.249496,337.57199,1572,28,102,0.37051001,0.075233005,0.9,1,0,1 1284,S(C(Sc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)(C)C)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C,Probucol,,,1,Fourches,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/3,Fourches LiuZ_Pfizer Ekins,Negative,0,93.970062,0,0,2,3,2,0,12,0,83,2,4,35,33,103.46999,1.2466264,0,0,31,0,0,48,0,0,2,0,2,2.2240641,-2.6577201,0.023804929,0.057763778,2.6156156,-2.5570071,0.07050401,0.123,2.7388608,-2.3917973,0.1057,0.20535108,2.9071951,57.033936,4,0.11111111,12,84,0,36,4,8,0.22222222,72,0,27.361443,26.153318,22.809401,23.947229,15.432324,14.206104,11.309402,12.75402,0,0,0.67140728,12,0,-0.79361629,-0.22517313,-0.13488509,3.0487089,-0.763457,-0.11650617,-0.037,3.2076988,-0.52642059,-0.054299999,-0.048018027,3.3312256,31.219135,10.285,7.9926538,29.716022,9.7751951,7.5882821,8.299427,2,2,0,2,12.053,-12.03302,15.392791,0,1,12,0,2,8,2,2.904,-2.904,1.9405096,-1.9405096,0.1119998,0.18513313,187.51541,33.978584,0,0,20.648346,0,0,95.349129,224.97214,39.521236,0,0,0,15.535081,0.94140524,0.60787928,0.025157213,0.058594752,0.39212069,0.033437539,581.33649,375.37756,15.535081,36.183426,242.14235,20.648346,0.5,1,2.904,-2.904,0.1584022,0.18319559,0.87740529,0.18284445,0.089157149,0.12259468,0.81715554,0.033437539,541.81525,112.91009,55.056316,75.704659,504.60983,20.648346,6,0,2,0.1584022,0.18319559,0.085714288,9.9083004,50.770454,0,0,0,12.7423,3.1014678,0,70.572739,0,541.49017,15.68086,0,50.770454,3.1014678,23.229156,0,70.572739,0,531.0033,40.459999,0.32256484,6.1699252,3.5441542,9.9913807,617.5199,769.80841,0,0,0,0,548.59393,0,27.133842,516.85498,3664,60,192,0.41272253,0.010055245,0.3,0,0,0 1285,S(C)C1=CC=C2c3c(cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3OC)CC[C@@H](NC(=O)C)C2=CC1=O,Thiocolchicoside,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,81.544167,0,0,3,5,10,0,6,0,72,5,15,39,25,116.16835,1.6134493,0,0,27,0,0,33,0,1,10,0,1,1.6230613,-2.7065692,-0.56436783,0.5700199,2.7819839,-2.9097445,-0.54009598,0.50999045,2.6569359,-2.5099556,-0.36040556,0.7164163,2.9616137,48.595833,7,0.16666667,6,75,5,42,4,8,0.19047619,64,0,28.429993,22.857912,16.894823,18.187351,18.640999,13.618283,7.6074424,9.251585,6,0,0.80488807,15,0,-0.83173496,-0.44603372,0.074729413,3.0193987,-1.1617882,-0.40289962,0.023359243,3.0808458,-0.52279592,-0.2266123,0.19531408,3.2847574,31.925171,13.98065,6.6587343,27.567095,12.023574,5.7100716,8.4988461,11,5,0,2,0.31648001,-4.5114598,14.213206,0,1,24,0,4,9,2,7.4619999,-7.4660001,4.1718426,-4.1718426,0.052329965,0.094051056,113.60539,99.0588,44.995274,28.232441,54.246223,0,0,81.516693,12.254904,19.760618,0,0,27.133842,41.222076,0.76514184,0.34842718,0.13094345,0.23485819,0.65157282,0.10391474,399.42413,181.88814,68.355919,122.60214,340.13812,54.246223,0.46666667,0.875,7.4619999,-7.4660001,0.076253012,0.097776584,0.46548432,0.27539185,0.16879714,0.53451568,0.72460818,0.36571854,242.99504,143.76176,88.116539,279.03122,378.2645,190.91469,8,0,4,0.076253012,0.097776584,0.43589744,0.47277001,152.55132,10.946395,97.107391,20.926258,6.37115,126.06362,0,73.758316,18.868406,81.275841,14.25329,58.724319,134.54057,18.01075,65.22081,3.185575,108.30955,31.872654,168.00447,164.00999,0.30819827,6.3923173,3.6700044,10.317093,522.02625,700.2514,37.148865,0,0,5.6825762,347.70782,36.11655,97.099129,563.62396,4610,80,206,0.0563659,0.56655633,0.5,1,1,1 1286,S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)C)C(O)C)C(O)C(O)C1O,Lincomycin,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,64.262962,0,0,3,5,7,0,0,0,61,5,12,27,18,96.232819,1.5775871,0,0,18,0,0,34,0,2,6,0,1,2.081929,-2.7568839,-0.48789719,0.53443122,2.8172343,-2.9572363,-0.50876945,0.46311137,2.7928348,-2.5367157,-0.34530634,0.62692279,3.0478182,44.963039,7,0.25,0,62,1,28,5,8,0.2857143,61,0,20.3006,17.301889,12.52458,12.60193,12.704815,10.906616,5.7061253,5.7507834,9,9,0.76948714,13,0,-0.84967995,-0.37192208,0.066281915,2.9903729,-1.1644222,-0.39663526,-0.0043075811,2.9217668,-0.53431517,-0.22700462,0.14521539,3.209419,23.280613,10.15625,5.3314347,23.360294,10.192387,5.3509388,8.8184128,8,5,1,0,-0.20200001,-2.12673,10.341419,0,1,11,1,2,10,0,5.8499999,-5.8499999,3.2328196,-3.2328196,0.073793516,0.1206208,102.76543,45.319939,26.500706,8.6190128,54.246223,0,0,80.112732,27.44899,19.760618,0,0,13.566921,33.710808,0.75361335,0.42373374,0.11473746,0.24638663,0.57626629,0.13164917,310.52744,174.60007,47.277729,101.52395,237.45131,54.246223,0.46153846,0.85714287,5.8499999,-5.8499999,0.09726496,0.13846155,0.45454401,0.16269414,0.16269414,0.54545599,0.83730584,0.38276184,187.29549,67.038345,67.038345,224.75589,345.01303,157.71754,7,1,2,0.09726496,0.13846155,1,-0.85699999,119.55166,8.3830976,80.003098,18.439579,4.4107962,64.588364,0,0,56.605217,98.871574,10.32419,34.862103,104.66522,22.421547,45.140991,0,56.605217,23.698362,163.45993,122.49,0.39086518,5.8073549,3.4351699,9.2360439,412.05139,528.33112,16.070677,0,0,5.6825762,279.9213,12.949531,76.020935,406.54401,1843,45,136,0.070306398,0.35202843,0.4,0,0,0 1287,S(C=1C(C2N(C(=O)C2C(O)C)C=1C(O)=O)C)C1CC(NC1)C(=O)N(C)C,Meropenem,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,A ,1,Rodgers,,,,5/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,56.799824,0,0,3,5,6,0,0,0,51,4,10,26,15,87.345894,1.7126645,0,0,17,0,0,25,0,3,5,0,1,1.6936814,-2.7329874,-0.4680233,0.51643997,2.8367743,-2.860635,-0.46874231,0.51530796,2.7708127,-2.499064,-0.34333003,0.61937362,3.0887849,37.104176,6,0.21428572,0,53,4,28,4,6,0.21428572,49,0,19.333981,16.116659,11.378315,11.765066,12.145642,9.6248035,4.745471,5.0461121,6,6,0.80449361,12,0,-0.85731024,-0.40228146,0.05365821,2.8584256,-1.1589053,-0.38684419,0.060298845,2.8364048,-0.54824108,-0.20608151,0.14793836,3.1139634,20.727041,7.7879934,3.5603333,18.367348,6.8664141,3.1276538,4.8506851,8,3,1,0,-0.59600002,-1.72841,9.6667891,0,1,13,1,3,6,0,5.362,-5.362,2.7037973,-2.7037973,0.11416993,0.14469646,145.52765,23.993008,15.318564,0,46.547409,0,14.708499,27.44899,18.747677,19.760618,0,0,40.700764,15.671971,0.68072581,0.33203495,0.15301001,0.31927419,0.66796505,0.16626419,250.79651,122.33002,56.372734,117.62864,246.09512,61.255905,0.5,1,5.362,-5.362,0.13166729,0.16784781,0.40963358,0.21800345,0.20664537,0.59036642,0.78199655,0.38372105,150.91931,80.317955,76.133354,217.50583,288.10721,141.37248,6,0,3,0.13166729,0.16784781,0.69230771,-0.308,43.395977,24.51166,88.795189,43.824806,8.8215923,70.10186,0,0,18.868406,98.871574,9.6112299,71.586647,31.633854,52.217567,21.516024,0,18.868406,36.70261,164.66594,110.18,0.41210872,5.8073549,3.3929026,9.1161518,368.42514,476.65884,27.133842,0,0,0,223.8279,40.607563,73.517181,383.46899,1652,43,142,0.016210703,0.18173063,0.1,0,0,1 1288,S(C=1C(C2N(C(=O)C2C(O)C)C=1C(O)=O)C)C1CC(NC1)C(=O)Nc1cc(ccc1)C(O)=O,Ertapenem,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,3/3,Zhu LiuR LiuZ_SIDER,Positive,1,67.203827,0,0,3,5,8,0,6,0,58,7,15,33,19,101.15263,1.7440108,0,0,22,0,0,25,0,3,7,0,1,1.327442,-2.7329807,-0.61550808,0.67458594,2.8366892,-2.860635,-0.55153531,0.64739347,2.7706907,-2.4990609,-0.46157768,0.81985092,3.0885768,36.742176,7,0.19444445,6,61,5,36,4,8,0.22222222,50,0,24.024216,18.834309,13.187716,14.325544,15.595132,11.505867,6.8168378,8.0124388,6,6,0.82657963,16,0,-0.84248662,-0.48974499,0.10882714,2.874233,-1.15889,-0.40455785,0.1501696,2.8642952,-0.54824144,-0.24103613,0.23741056,3.1359768,26.074074,10.545954,5.1199999,21.357857,8.5816469,4.1463876,5.5541086,10,5,1,0,0.57499999,-3.62766,11.949078,0,1,19,0,4,8,2,7.0689998,-7.0689998,3.4398634,-3.4398634,0.08973971,0.11373414,82.366043,41.05455,15.318564,8.6190128,56.871578,14.708499,14.708499,64.213699,31.002581,19.760618,0,0,54.267685,23.576403,0.61513466,0.452135,0.18253218,0.38486537,0.54786503,0.2023332,262.33508,192.82098,77.844086,164.13266,233.64676,86.288582,0.5,1,7.0689998,-7.0689998,0.099872686,0.12731645,0.4697102,0.35362327,0.22886772,0.53028983,0.64637673,0.30142206,200.31625,150.80891,97.604706,226.15149,275.65881,128.54678,8,0,4,0.099872686,0.12731645,0.75757575,0.94069999,43.395977,47.143559,88.795189,69.21003,35.869385,4.3074813,0,70.572739,18.868406,101.62832,11.94493,95.448868,28.509541,77.602798,24.701597,20.767498,89.441139,44.448074,98.871574,156.27,0.3512581,6.1699252,3.8193753,9.7797899,426.46774,575.28882,27.133842,0,0,5.6825762,228.17104,55.316059,106.3336,475.522,3464,54,180,0.034743045,0.41970631,0.3,0,0,1 1289,S(C=1[C@@H]([C@H]2N(C=1C(=O)[O-])C(=O)[C@@H]2[C@H](O)C)C)C1Cn2[n+](C1)cnc2,Biapenem,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,48.910275,0,0,1,2,3,2,5,1,42,1,4,24,12,76.815323,1.8289362,0,0,15,0,0,18,0,4,4,0,1,1.4949647,-2.7342751,-0.51690978,0.50886297,2.8315225,-2.8615983,-0.55322343,0.49524212,2.7707102,-2.4989765,-0.29380605,0.67257583,3.081902,30.771727,4,0.14814815,5,45,3,27,4,4,0.14814815,37,0,17.170843,14.141223,9.4556656,10.02458,11.396754,8.8092613,4.0485473,4.3045306,4,0,0.84303921,11,0,-0.8484292,-0.40048671,0.018779814,2.7967339,-1.4899426,-0.40870866,0.024802014,2.7821429,-0.58060914,-0.21152033,0.17635576,3.0424097,17.415638,6.3106575,2.6441207,14.662829,5.2711072,2.1959555,3.2203894,8,1,1,0,-1.744,-2.1100399,8.7102766,0,1,17,1,4,4,0,4.776,-4.7750001,2.6342154,-2.6342154,0.097241797,0.20616898,42.573074,55.682266,34.915421,0,23.273705,42.473854,0,18.747677,24.430254,19.760618,0,0,13.566921,34.901382,0.63194782,0.35900038,0.15618554,0.36805218,0.64099962,0.21186666,196.10931,111.40685,48.468304,114.21586,198.91832,65.747559,0.45454547,0.83333331,4.776,-4.7750001,0.21984924,0.18848167,0.45799699,0.27324772,0.23817435,0.54200298,0.72675228,0.30382866,142.12799,84.795647,73.911499,168.19717,225.52953,94.285683,6,0,4,0.21984924,0.18848167,1,-1.3622,69.845139,28.409206,60.951004,0,8.8215923,4.3074813,0,33.57106,0,135.75073,8.1213799,92.184349,47.07164,8.8215923,17.534054,0,70.450218,6.7227917,98.871574,102.37,0.44886449,5.7548876,3.2215998,8.8935118,310.32516,415.63782,46.383339,27.133842,0,0,153.82043,77.239067,59.95026,350.39899,1271,39,138,0.063212804,0.17235434,0.0,1,0,0 1290,S(CC(NC(=O)c1cccc(O)c1C)C(O)CN1CC2C(CC1C(=O)NC(C)(C)C)CCCC2)c1ccccc1,Nelfinavir,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,95.733688,0,0,4,6,5,0,12,0,85,4,9,40,31,124.90995,1.4695289,0,0,32,0,0,45,0,3,4,0,1,1.4621705,-2.9023783,-0.53466606,0.53407538,2.8516109,-2.9416025,-0.45309532,0.60924786,2.9129274,-2.6448781,-0.36061198,0.66616911,3.1072025,56.690315,9,0.20930232,12,88,2,43,6,12,0.27906978,74,0,28.863232,25.04529,20.662407,22.164562,19.013859,15.515562,11.21778,13.068082,5,5,0.71250707,14,0,-0.84343415,-0.38725749,0.060498346,3.1820273,-1.1634226,-0.28589189,0.12646805,3.1873128,-0.5321365,-0.19938219,0.16137685,3.4184339,32.904274,15.134642,9.498311,28.135208,12.886858,8.0640001,9.0643606,7,4,1,1,5.362,-7.3943601,16.216614,0,1,23,0,4,12,3,6.2979999,-6.2979999,3.2759213,-3.2759213,0.077133812,0.11858142,171.41675,66.574615,0,17.238026,33.597878,12.949531,0,152.3228,66.422241,19.760618,0,0,27.133842,15.808863,0.84655994,0.48257241,0.073629715,0.15344007,0.51742762,0.079810351,493.73505,281.44836,42.942703,89.490112,301.77679,46.547409,0.5,1,6.2979999,-6.2979999,0.090346143,0.12861226,0.70037705,0.27939653,0.10751135,0.29962292,0.72060347,0.19211158,408.47754,162.9511,62.703323,174.74763,420.27408,112.0443,7,0,4,0.090346143,0.12861226,0.55000001,4.7476201,86.791954,13.641881,38.294804,54.11272,39.054958,1.5507339,0,141.14548,94.342026,170.76703,16.059349,47.724434,53.894768,46.393829,26.047165,0,235.4875,64.630287,165.52361,101.9,0.302118,6.4262648,3.7250931,10.402739,583.22516,796.89734,27.133842,0,0,11.365152,444.62332,25.899061,65.632835,567.79498,5398,63,208,0.75248051,0.90975189,1.0,4,4,1 1291,S(CC(O[C@@H]1C[C@](C=C)(C)[C@@H](O)[C@@H]([C@]23[C@H]([C@@]1(C)[C@@H](CC2)C)C(=O)CC3)C)=O)C1C[C@H]2CC[C@@H](C1)C2C,Retapamulin,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,92.674065,0,0,2,3,3,0,0,0,84,1,4,36,30,107.29638,1.2773378,0,0,31,0,0,48,0,0,4,0,1,1.3785586,-2.9419665,-0.46095619,0.41928002,2.9774432,-2.9202101,-0.39355198,0.41956511,3.0131147,-2.7013676,-0.32346869,0.59264153,3.2200718,58.585938,5,0.125,0,88,3,40,4,6,0.15000001,85,0,26.043242,23.948381,21.051678,21.629028,16.958035,15.662859,12.983454,13.501238,10,0,0.69860381,14,0,-0.80122197,-0.37009221,-0.0014091801,3.5223453,-0.89448118,-0.29070517,0.024488334,3.5723057,-0.5403325,-0.19379996,0.14333044,3.7456141,27.5625,9.8779297,4.317338,26.728432,9.5703964,4.1802902,7.1056023,4,1,0,2,6.4419999,-7.6705098,14.589541,0,1,26,0,5,10,3,3.2980001,-3.2980001,2.3847754,-2.3847754,0.11420847,0.16381304,188.47853,41.814163,8.458519,0,10.324173,14.708499,0,69.610504,105.99329,42.061886,0,0,27.133842,10.271297,0.87966228,0.49160355,0.072091736,0.12033775,0.50839645,0.048246015,456.4169,255.07082,37.40514,62.437809,263.78391,25.032671,0.5,1,3.2980001,-3.2980001,0.19981807,0.20618556,0.7179724,0.17677768,0.17677768,0.28202763,0.82322234,0.10524996,372.52335,91.721931,91.721931,146.33136,427.13278,54.609436,7,1,5,0.19981807,0.20618556,0.083333336,6.4507999,25.385227,13.433075,74.437576,17.233564,26.464777,0,0,17.643185,169.81564,230.95041,14.54998,58.724319,25.385227,26.464777,15.713254,0,187.45883,30.666639,230.95041,63.599998,0.33426812,6.321928,3.585537,10.063506,518.85474,739.74261,27.133842,0,0,0,406.43369,25.670774,40.700764,516.78699,3724,78,208,0.58696586,0.53769219,1.0,4,4,0 1292,S(CC=1COC2N(C=1C(O)=O)C(=O)[C@@]2(OC)NC(=O)C(C(O)=O)c1ccc(O)cc1)c1nnnn1C,Latamoxef (Moxalactam),0,Zhu LD,1,Fourches,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/4,Zhu Fourches LiuZ_Pfizer Ekins,Negative,0,65.25386,0,0,3,5,12,0,11,0,56,6,18,36,14,108.29565,1.9338509,0,0,20,0,0,20,0,6,9,0,1,1.4457889,-2.6908109,-0.60096699,0.5294733,2.7908206,-2.9424405,-0.52907193,0.44393113,2.5675335,-2.4625907,-0.37159562,0.72274894,2.9958582,36.428139,9,0.23076923,11,59,5,39,5,10,0.25641027,43,0,26.197941,19.630259,11.878315,13.093493,17.101097,11.235478,4.4331746,5.6935067,3,2,0.89553976,17,0,-0.78984249,-0.4864006,0.067235887,2.7613659,-1.1653111,-0.45086539,0.029362559,2.6834254,-0.53983158,-0.2369462,0.18872999,3.0005274,28.994083,12.027349,5.6734085,22.444532,9.2381353,4.3339419,5.7596011,15,4,0,2,-0.62099999,-3.5260301,12.193243,0,1,20,0,4,9,2,8.2980003,-8.2989998,4.0315614,-4.0315614,0.076403812,0.089253843,80.240654,70.329056,6.6995511,18.014954,57.088673,27.65803,14.708499,55.245892,44.270424,9.4210396,0,0,54.267685,28.447023,0.60940558,0.4109253,0.17735039,0.39059442,0.58907467,0.21324404,284.22159,191.65207,82.714706,182.16991,274.73941,99.4552,0.47058824,0.8888889,8.2980003,-8.2989998,0.085080743,0.07892517,0.3168838,0.38270974,0.27287036,0.6831162,0.61729026,0.41024584,147.7919,178.49257,127.2644,318.59958,287.89893,191.33517,9,0,4,0.085080743,0.07892517,0.52777779,-0.76849997,43.395977,80.653358,123.48846,88.930275,3.185575,42.019268,4.4107962,70.572739,0,70.360153,11.74181,117.44864,80.03009,69.474281,24.821943,0,70.572739,64.16832,100.5006,206.3,0.3281796,6.2854023,3.8106813,10.054658,466.39148,581.19025,67.881401,0,0,5.6825762,214.17921,81.432213,141.39857,520.479,4114,62,194,0.13662764,0.54565912,0.1,0,0,0 1293,S(CC=1CO[C@H]2N(C=1C(O)=O)C(=O)[C@@]2(OC)NC(=O)CSC(F)F)c1nnnn1CCO,Flomoxef,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,57.530273,0,0,3,5,10,0,5,0,50,4,14,32,13,109.36954,2.1873908,0,0,15,0,2,18,0,6,7,0,2,1.6369247,-2.690757,-0.4896802,0.38041699,2.7888021,-2.9433694,-0.4521752,0.43294412,2.566699,-2.4617906,-0.25723079,0.60105151,2.9952338,37.969727,11,0.32352942,5,52,4,34,5,12,0.35294119,43,0,23.465891,18.06739,9.1902342,9.654336,15.245255,10.945112,2.5993352,2.9687619,2,0,0.97421581,17,0,-0.79243529,-0.45804799,0.0010182866,2.6829963,-1.1660281,-0.46286842,0.033762366,2.592293,-0.53973806,-0.23017958,0.201719,2.9237373,26.602076,11.620158,5.6444635,23.12825,10.055084,4.8679714,7.2673912,13,3,1,1,-1.07708,-3.06142,10.816751,0,1,14,0,3,11,3,7.6230001,-7.6230001,3.7425551,-3.7425551,0.082303837,0.10505997,52.736576,96.426147,10.964937,18.014954,46.7645,27.205153,14.708499,28.527546,39.521236,9.4210396,23.817272,0,40.700764,20.679483,0.65061104,0.37874702,0.14291489,0.34938896,0.62125295,0.20647407,279.42972,162.66734,61.380245,150.0584,266.82077,88.678154,0.47058824,0.8888889,7.6230001,-7.6230001,0.11937557,0.089203723,0.19520877,0.34810704,0.34810704,0.80479121,0.65189296,0.45668417,83.839844,149.50784,149.50784,345.64825,279.98026,196.14043,9,1,3,0.11937557,0.089203723,1,-1.0242,43.395977,72.90789,114.27309,101.70487,0,42.019268,0,0,0,112.79889,10.34263,93.586426,109.95032,44.089058,26.628986,0,18.439579,94.58268,99.822952,169,0.35236704,6.0874629,3.7681272,9.7041445,429.4881,509.61191,67.881401,0,0,5.6825762,225.69981,66.723717,114.26474,496.47198,3113,51,166,0.19370441,0.57701659,0.2,0,0,1 1294,S(CCC(N)C(O)=O)CC,L-Ethionine,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,24.83231,1,0,0,1,3,0,0,0,23,3,6,10,6,38.426434,1.6707145,0,0,6,0,0,13,0,1,2,0,1,3.1423776,-2.5683954,-0.32198378,0.30351141,2.5685546,-2.738878,-0.23679368,0.36823139,2.5780032,-2.3002329,-0.14571922,0.48471335,2.847074,16.789692,5,0.55555558,0,22,1,9,8,5,0.55555558,21,0,7.9831276,6.8562279,4.1986704,4.276021,4.6807394,4.3971453,1.9040302,1.9486884,1,1,0.7877422,7,0,-0.81179786,-0.33717117,0.016106388,2.1928253,-1.3635,-0.25086933,0.13157083,2.2146773,-0.5121637,-0.16309313,0.19858807,2.4548514,10,5.7600002,5.5308642,10.65837,6.18608,5.9768887,6.5933528,3,3,1,0,-1.88973,-0.79860002,4.2919188,0,1,0,1,0,5,0,2.6700001,-2.6700001,1.1630006,-1.1630006,0.23780337,0.28383219,38.388474,7.4113464,17.238026,0,10.324173,14.708499,0,30.056063,18.747677,0,19.760618,0,13.566921,14.418659,0.71282572,0.52296448,0.1515844,0.28717431,0.47703552,0.13558991,131.6022,96.549942,27.98558,53.018253,88.070518,25.032671,0.42857143,0.75,2.6700001,-2.6700001,0.24681649,0.37078652,0.37971336,0.25861815,0.25861815,0.62028664,0.74138188,0.36166853,70.102852,47.746197,47.746197,114.51761,136.87425,66.771408,4,0,0,0.24681649,0.37078652,1,0.54149997,32.897186,7.7454643,27.844185,59.852356,0,0,0,0,18.868406,65.545555,4.3228202,23.862217,0,25.385227,3.9819686,32.897186,18.868406,42.212593,65.545555,63.32,0.68007702,4.1699252,2.6608009,6.2704711,184.62045,207.22643,0,0,0,0,107.24622,14.708499,44.876331,163.241,143,9,38,0.092277028,0.0043596583,0.0,0,0,1 1295,S(CCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(N)CC(O)=O)Cc1ccc(OS(O)(=O)=O)cc1)CCSC)Cc1c2c([nH]c1)cccc2)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(=O)N)C,Sincalide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,160.11316,0,0,3,5,17,0,21,0,140,17,34,78,41,251.8445,1.7988893,0,0,49,0,0,62,0,10,16,0,3,1.476764,-2.6189506,-0.53561014,0.56592,2.6493657,-2.870738,-0.52994978,0.65244353,2.5535302,-2.3531706,-0.37002319,0.70971519,2.907047,94.270836,33,0.4074074,22,143,10,81,7,40,0.49382716,111,0,57.527794,44.673225,29.195423,32.249619,36.955856,28.015991,14.09786,17.481462,7,7,0.82456863,31,0,-0.86279231,-0.38890401,0.076992907,3.0749896,-1.3706774,-0.41686451,0.15311821,2.999645,-0.51024288,-0.22682311,0.20087019,3.3279834,70.486511,36.756363,26.44043,56.18494,29.208242,20.966545,21.039274,26,15,0,3,-0.90799999,-8.8721304,28.968132,0,1,22,0,4,33,4,19.941,-19.943001,8.5565262,-8.5565262,0.031806652,0.043023806,154.12721,140.30331,46.437962,86.190132,124.24459,45.929764,0,123.59518,154.56557,0,44.466331,10.208881,135.6692,29.932447,0.68422544,0.45491558,0.16045929,0.31577456,0.54508442,0.15531525,749.68567,498.43762,175.81053,345.98489,597.23297,170.17436,0.48387095,0.9375,19.941,-19.943001,0.08359661,0.049641479,0.40598443,0.4029873,0.24542269,0.59401554,0.5970127,0.34859288,444.8252,441.54135,268.9024,650.8454,654.12927,381.94296,16,0,4,0.08359661,0.049641479,1,-1.89519,223.34579,105.73289,293.56851,103.67716,9.5567245,119.98756,0,251.29286,75.473625,69.68251,28.63306,286.79385,31.476166,193.63124,42.673935,70.511475,378.6546,110.4679,138.10846,426.79999,0.17718469,7.3398499,4.7066641,12.312852,1095.6705,1386.5273,113.48046,0,0,63.203098,565.51733,149.52602,296.71851,1143.287,36715,114,382,0.066380538,0.93907017,0.3,4,4,0 1296,S(CCC)c1cc2nc([nH]c2cc1)NC(OC)=O,Albendazole,1,Zhu Calibration,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,6/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins,Positive,1,38.925896,0,0,1,2,3,0,9,0,33,3,6,18,11,58.087208,1.7602185,0,0,12,0,0,15,0,3,2,0,1,1.7705112,-2.502578,-0.53625119,0.52559972,2.4534788,-2.3951926,-0.35572147,0.69810098,2.5921118,-2.2363687,-0.27358845,0.78658223,2.7509561,24.192104,4,0.21052632,10,34,1,19,5,6,0.31578946,23,0,12.957819,11.13472,7.6462646,8.4222851,8.723877,6.6872487,2.9451406,3.6734333,0,0,0.78548968,12,0,-0.81439483,-0.42417052,0.019924268,2.3303046,-0.99336004,-0.1999757,0.19148405,2.4743879,-0.51906919,-0.15512179,0.23974672,2.6472378,14.409972,6.9632001,3.9958377,11.574407,5.5153852,3.1323819,3.5465174,5,2,1,0,2.816,-4.23561,7.2945175,0,1,10,1,2,4,0,2.9920001,-2.993,1.6878005,-1.6878005,0.21742967,0.19186671,59.039959,38.991417,0,17.238026,15.681574,0,19.199511,56.143398,18.747677,19.760618,0,19.249496,0.13689101,2.6406472,0.78672457,0.43727869,0.082551062,0.21327545,0.56272131,0.13072439,209.9211,116.67873,22.027035,56.908119,150.1505,34.881084,0.5,1,2.9920001,-2.993,0.26069519,0.19044437,0.48976931,0.31898689,0.15609521,0.51023066,0.68101311,0.35413548,130.68477,85.115028,41.650761,136.14445,181.7142,94.493698,6,0,2,0.26069519,0.19044437,1,3.2433,0,42.112919,27.785418,17.233564,0,36.934601,0,57.217827,18.868406,91.306862,7.3137398,34.862103,16.78553,18.336264,0,24.198118,71.797958,24.550201,100.92942,67.010002,0.52150291,5.2479277,3.2552075,8.0022039,266.82922,337.79819,13.566921,0,0,5.6825762,183.42973,37.384842,30.614649,265.33701,676,23,88,0.31602991,0.13999327,0.0,0,0,1 1297,S(CCCC\C=C(/NC(=O)[C@H]1CC1(C)C)\C(O)=O)C[C@H](N)C(O)=O,Cilastatin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,54.606617,0,0,3,5,6,0,0,0,50,6,12,24,14,82.371735,1.6474347,0,0,16,0,0,26,0,2,5,0,1,2.1192167,-2.6124723,-0.50502431,0.39748767,2.8721836,-2.7458878,-0.48875999,0.37065339,2.9286845,-2.3422899,-0.29549161,0.54036415,3.1137176,33.577381,11,0.45833334,0,50,4,24,10,12,0.5,46,0,18.328062,14.895959,10.474691,10.913849,11.147572,9.1079693,5.4829988,5.8669734,2,0,0.78114808,15,0,-0.80958396,-0.4215641,0.042542201,2.5837173,-1.3634655,-0.36328873,0.10919201,2.6243615,-0.52469128,-0.23369859,0.20521696,2.8283617,22.041666,10.222222,7.4243975,19.771286,9.1238794,6.6030436,7.5162845,7,5,1,0,-1.24573,-2.63416,9.3045197,0,1,4,1,1,11,1,5.777,-5.777,2.6112475,-2.6112475,0.11771573,0.12640582,91.719711,8.5307722,27.083538,8.6190128,33.597878,14.708499,14.708499,45.482628,49.750259,0,19.760618,0,40.700764,22.323092,0.6656667,0.47221303,0.16717856,0.3343333,0.52778697,0.16715474,250.94653,178.01736,63.023853,126.03873,198.96791,63.014874,0.46666667,0.875,5.777,-5.777,0.12220876,0.17136922,0.44716141,0.27518499,0.25210369,0.55283856,0.72481501,0.30073491,168.57327,103.74069,95.039375,208.412,273.24457,113.37263,8,1,1,0.12220876,0.17136922,0.58333331,1.4326,50.90794,20.749712,75.568619,85.237579,4.4107962,2.7567475,0,17.643185,75.473625,98.871574,9.2537699,71.586647,0,73.192001,6.7387161,32.897186,93.116806,55.216843,98.871574,129.72,0.41381684,5.5849624,3.7745886,8.8287344,376.98526,458.88739,13.566921,0,0,5.6825762,208.79674,42.366531,91.259666,358.45898,1747,28,114,0.082128085,0.06032908,0.0,0,0,0 1298,S(CCCO)C[C@H](N)C(O)=O,Fudosteine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,25.63431,0,0,2,3,4,0,0,0,24,4,8,11,6,41.66872,1.7361968,0,0,6,0,0,13,0,1,3,0,1,3.1135919,-2.5573006,-0.53921586,0.51831603,2.5513015,-2.7466702,-0.53250974,0.44690344,2.5583587,-2.2835345,-0.37394407,0.63269061,2.8456781,16.789692,6,0.60000002,0,23,1,10,9,6,0.60000002,22,0,8.6902342,7.0105481,3.9057775,3.9831276,5.1807394,4.5062661,1.6969234,1.7415817,1,0,0.83078164,8,0,-0.80968881,-0.3980546,0.093978137,2.1954834,-1.3634592,-0.40257585,0.091252632,2.1953905,-0.52056575,-0.23329906,0.23839702,2.4625905,11,6.6942148,6.4000001,11.65248,7.1349421,6.85848,7.5581608,4,4,1,0,-3.09673,-0.26885,4.4488726,0,1,0,1,0,6,0,3.3499999,-3.3499999,1.4906315,-1.4906315,0.18606015,0.26497516,51.220985,12.796158,20.383986,0,20.648346,14.708499,0,19.378689,0,0,19.760618,0,13.566921,22.186199,0.63467854,0.38475353,0.18367864,0.36532146,0.61524647,0.1816428,123.54044,74.892426,35.75312,71.109962,119.75797,35.356846,0.5,1,3.3499999,-3.3499999,0.19671641,0.29552239,0.2419198,0.28519714,0.28519714,0.75808018,0.71480286,0.47288305,47.089787,55.513741,55.513741,147.56061,139.13666,92.046875,4,0,0,0.19671641,0.29552239,1,-0.48609999,58.282413,7.7454643,27.844185,80.77861,0,0,0,0,18.868406,32.21954,4.4640002,23.862217,25.385227,25.385227,3.9819686,32.897186,18.868406,63.138851,32.21954,83.550003,0.64681429,4.321928,2.8493013,6.5413485,194.65041,215.74863,0,0,0,0,99.896248,14.708499,58.443253,179.24001,194,10,42,0.087781981,0.0064552571,0.0,0,0,1 1299,S(CCNC=N)C=1C[C@H]2N(C=1C(O)=O)C(=O)[C@H]2[C@H](O)C,Imipenem,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu LiuR,Positive,1,41.86348,0,0,2,4,5,0,0,0,37,5,10,20,10,67.488472,1.8240126,0,0,12,0,0,17,0,3,4,0,1,1.9606864,-2.7119434,-0.57326472,0.6101796,2.812274,-2.8434603,-0.50044012,0.59539664,2.7345991,-2.4783828,-0.38197261,0.7875061,3.0569742,25.420519,6,0.2857143,0,38,4,21,5,7,0.33333334,34,0,14.861443,11.813603,7.4307213,7.8698792,9.4852695,7.2992616,3.2944937,3.5605135,3,0,0.83813447,11,0,-0.86505276,-0.42784175,0.1307105,2.6103947,-1.1612805,-0.41439569,0.14751141,2.5900118,-0.54802591,-0.22469878,0.25855514,2.8666604,16.371881,6.8400002,3.1224489,13.959184,5.7799997,2.6213152,4.034204,7,4,1,0,-0.59399998,-1.61212,7.4270449,0,1,9,1,2,7,0,4.901,-4.901,2.378978,-2.378978,0.12975438,0.16445298,79.409477,37.818588,10.964937,17.238026,33.597878,0,14.708499,18.747677,0,19.760618,0,0,39.330647,15.671971,0.64034951,0.32554033,0.19148108,0.35965046,0.67445964,0.16816939,183.93932,93.51091,55.002617,103.30899,193.7374,48.306377,0.45454547,0.83333331,4.901,-4.901,0.14405224,0.17343399,0.32648811,0.27484179,0.26027387,0.67351186,0.72515821,0.41323799,93.783165,78.947838,74.763237,193.46515,208.30048,118.70192,6,0,2,0.14405224,0.17343399,1,-0.17603,43.395977,16.128561,74.960579,61.058369,4.4107962,4.3074813,0,31.671967,18.868406,65.545555,7.4329,47.724434,28.509541,79.478737,14.7581,0,18.868406,48.677391,82.331085,113.72,0.48464775,5.3923173,3.2033317,8.342432,287.24832,357.16345,13.566921,0,0,5.6825762,131.31239,52.448547,77.692749,299.35098,843,29,102,0.057408743,0.090400696,0.0,0,0,1 1300,S(CC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)CCC(=O)N)CC(O)=O)Cc1ccc(OS(O)(=O)=O)cc1)[C@H](O)C)Cc1c2c([nH]c1)cccc2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)C,Ceruletide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,187.69789,0,0,3,5,21,0,21,0,167,21,42,94,45,299.11414,1.7911026,0,0,58,0,0,73,0,13,21,0,2,1.3153248,-2.618794,-0.54960322,0.56591892,2.6902907,-2.882762,-0.54208928,0.59938532,2.6016216,-2.3628516,-0.37878096,0.69527447,2.9349804,109.82811,38,0.3877551,22,171,14,98,7,47,0.47959185,135,0,69.397675,52.174953,34.341686,37.705284,44.387089,31.674671,17.20125,20.783558,10,0,0.82858461,35,0,-0.86279231,-0.44445434,0.076925382,3.1447055,-1.37068,-0.46308473,0.13314064,3.0487993,-0.52166134,-0.2389141,0.1952,3.3886132,84.652855,43.190781,30.85339,64.674255,32.896935,23.45129,22.633883,34,19,0,3,-4.118,-9.2242804,33.620529,0,1,27,0,5,38,6,24.441,-24.443001,10.97783,-10.97783,0.02479128,0.035483226,188.59138,154.85843,38.637817,129.2852,186.36688,45.929764,0,119.64306,154.56557,0,24.705715,10.208881,189.93689,38.110661,0.63262159,0.41938937,0.18601573,0.36737844,0.58061063,0.1813627,810.28717,537.17078,238.25644,470.5531,743.66949,232.29666,0.48571429,0.94444442,24.441,-24.443001,0.068205066,0.032729208,0.40562007,0.37805387,0.24326819,0.5943799,0.62194616,0.35111174,519.53455,484.22662,311.58771,761.30573,796.61365,449.71805,18,0,5,0.068205066,0.032729208,1,-5.08109,302.76328,126.76802,403.44995,86.443596,9.5567245,88.296387,0,251.29286,132.07884,70.788986,33.049049,382.24271,56.861393,247.66348,57.106522,70.511475,435.2598,114.26947,107.52376,551.40002,0.15352245,7.6147099,4.8772702,12.853826,1280.8402,1632.2098,167.74815,0,0,97.993317,595.27924,201.32414,381.60086,1352.424,60332,139,466,0.038163159,0.9773075,0.3,2,3,0 1301,S(Cc1[nH]cnc1C)CCN\C(=N\C)\NC#N,Cimetidine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,0,Ekins,,,,0,1,Chen,4/6,Zhu Fourches LiuR LiuZ_SIDER Ekins Chen,Positive,1,37.768688,0,0,2,3,4,0,5,0,33,4,8,17,8,53.73595,1.6283622,0,0,10,0,0,16,0,6,0,0,1,1.9673568,-2.5121536,-0.39268234,0.40251124,2.463845,-2.6966035,-0.30274978,0.44335371,2.5597219,-2.2019892,-0.15337421,0.55755782,2.7910933,25.051311,5,0.29411766,5,33,1,17,6,8,0.47058824,26,1,12.510225,10.765057,6.6986704,7.2675848,8.2743874,6.3540654,1.6035534,1.8189319,0,0,0.76575446,11,0,-0.84446162,-0.36365011,0.066955641,2.2911124,-1.1815728,-0.30564043,0.16237241,2.3523543,-0.4957324,-0.15069573,0.22686824,2.5876465,15.058824,9,5.9281664,11.622291,6.8240614,4.4316249,4.6653662,6,3,1,0,-0.113,-1.9627399,6.9214559,0,1,6,1,1,8,0,4.211,-4.211,1.8057249,-1.8057249,0.11403946,0.196339,115.66994,27.936478,4.2653861,50.647556,15.681574,0,0,18.747677,0,0,37.503109,5.6825762,5.8194671,0.27378201,0.90271187,0.24103461,0.041724578,0.097288162,0.75896537,0.055563584,254.77016,68.026611,11.775826,27.457399,214.20094,15.681574,0.45454547,0.83333331,4.211,-4.211,0.17478034,0.19449063,0.36237094,0.19786018,0.19786018,0.63762903,0.80213982,0.43976888,102.27106,55.841595,55.841595,179.95648,226.38596,124.11489,6,0,1,0.17478034,0.19449063,1,0.86380398,36.0215,18.684622,16.78553,82.905418,5.513495,49.682716,0,16.78553,0,82.779121,6.98031,0,64.630417,52.80703,21.686415,0,34.019093,37.572235,98.442741,88.889999,0.52255934,5.0874629,3.3448591,7.8187537,282.22754,329.53906,23.425066,0,0,11.365152,152.33624,65.262611,46.155369,252.34599,664,18,74,0.043997403,0.13522303,0.0,0,0,1 1302,S(Cc1oc(cc1)CN(C)C)CCN/C(/NCc1cc2OCOc2cc1)=C/[N+](=O)[O-],Niperotidine,,,,,1,1,LiuR_2015,,,,,,,,,,,,,,,,,2/2,LiuR Chen,Positive,1,63.846619,0,0,2,3,3,0,11,0,56,2,5,30,18,96.95224,1.73129,0,0,20,0,0,26,0,4,5,0,1,1.2733654,-2.5381207,-0.53451318,0.5645166,2.4823132,-2.6668842,-0.40597445,0.67043197,2.573473,-2.2572451,-0.33182174,0.78200495,2.7917898,41.007381,12,0.375,11,58,2,32,6,12,0.375,45,0,21.346724,17.867155,12.706742,13.949383,14.491203,10.665059,4.4980526,5.9158163,0,0,0.78414637,18,0,-0.85210901,-0.38290638,0.0057266923,2.5515165,-1.1247119,-0.29852709,0.16787602,2.6345928,-0.51207727,-0.19176401,0.20296742,2.8177819,24.638672,12.888889,8.8163261,20.508028,10.656552,7.2548866,7.2848291,9,2,1,0,2.4230001,-4.53793,11.523952,1,1,16,0,3,12,2,6.026,-6.0279999,2.8085613,-2.8085613,0.094234034,0.16465589,96.777428,66.286209,66.528053,21.201273,0,16.745916,0,97.705536,12.254904,0,19.760618,0,34.20483,7.5112681,0.86682183,0.39053875,0.095030472,0.13317814,0.60946125,0.038147677,380.51401,171.43715,41.716099,58.462013,267.53888,16.745916,0.5,1,6.026,-6.0279999,0.13873217,0.14416058,0.51853144,0.32319945,0.14004572,0.48146856,0.67680055,0.34142283,227.62288,141.87682,61.476715,211.35315,297.09921,149.87643,9,1,3,0.13873217,0.14416058,1,3.5573001,58.021278,10.20993,0,109.59226,14.083217,77.629639,0,105.43027,0,96.819115,11.53618,16.592962,25.12409,86.956512,26.897993,0,159.543,58.657253,98.013916,104.72,0.37005648,6,4.0007463,9.4842272,438.97604,554.12738,5.0075121,0,0,11.365152,306.52277,92.850861,16.372663,434.517,3175,36,148,0.042611003,0.34809318,0.6,1,1,1 1303,S(Cc1oc(cc1)CN(C)C)CCN\C(\NC)=C\[N+](=O)[O-],Ranitidine,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,0,Ekins,I ,0,Rodgers,0,1,Chen,5/7,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers Chen,Positive,1,47.255447,0,0,1,2,1,0,5,0,43,2,3,21,12,74.361282,1.7293322,0,0,13,0,0,22,0,4,3,0,1,2.0208743,-2.5379612,-0.25877064,0.13149194,2.4781742,-2.6809812,-0.085288294,0.3837195,2.5728772,-2.257225,0.1057,0.43652222,2.7888095,32.802555,10,0.47619048,5,43,2,21,6,10,0.47619048,36,0,15.664926,13.404395,9.0604782,9.681798,10.007239,7.7343202,2.4064655,3.0412414,0,0,0.7719416,14,0,-0.85210836,-0.35158676,-0.073774964,2.4227839,-1.1267847,-0.23462692,0.17337948,2.5017188,-0.51207328,-0.089428514,0.21701896,2.6894515,19.047619,10.680473,8.8888893,17.356939,9.6849661,8.0301895,8.0048265,7,2,1,0,0.93000001,-2.81493,8.3889532,1,1,6,1,1,10,0,4.7080002,-4.7080002,2.0571764,-2.0571764,0.12864432,0.22479658,87.850487,44.959278,49.611015,0,0,16.745916,0,94.225876,0,0,19.760618,0,34.20483,2.503756,0.84721249,0.43072748,0.10492311,0.15278749,0.56927252,0.047864377,296.40729,150.69508,36.708588,53.454502,199.1667,16.745916,0.5,1,4.7080002,-4.7080002,0.17757009,0.18457943,0.44209185,0.2798135,0.16140433,0.55790812,0.72018647,0.39650381,154.67105,97.896049,56.469204,195.19073,251.96573,138.72153,7,1,1,0.17757009,0.18457943,1,1.9918,36.0215,10.20993,0,86.608147,10.897642,110.52683,0,52.500725,0,67.892685,8.4811802,16.592962,3.1243138,86.956512,13.225562,0,88.173866,35.673141,130.9111,86.260002,0.45371634,5.3923173,3.6647925,8.4293232,349.86179,407.29764,0,0,0,11.365152,253.57166,64.542404,11.365152,314.41,1227,22,94,0.07593289,0.11646628,0.0,0,0,1 1304,S(O)(=O)(=O)CCCNC(=O)C,Acamprosate,0,Zhu Calibration,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,5,1,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,23.342724,0,0,2,4,4,0,0,0,22,4,8,11,4,40.444107,1.8383685,0,0,5,0,0,11,0,1,4,0,1,3.1602705,-2.5463779,-0.51943117,0.42832124,2.6350629,-2.7014811,-0.51717269,0.37679681,2.5216346,-2.3133934,-0.31615767,0.56553024,2.876627,20.119276,4,0.40000001,0,21,1,10,7,5,0.5,20,0,8.905777,7.0180235,3.6213202,3.6986706,4.916502,4.7214255,1.5,1.5773503,0,0,0.90395415,7,0,-0.83897972,-0.38585833,0.071374342,2.2085493,-1.1614364,-0.47027972,0.019147785,2.1240454,-0.51286775,-0.17612906,0.16029839,2.4340396,11,4.7928996,10,11.096279,4.8393798,10.105366,4.8817372,5,2,1,0,-1.156,0.00721,4.0352664,0,1,0,1,0,4,0,3.283,-3.2839999,1.3846132,-1.3846132,0.15735096,0.25699094,61.797703,30.538269,8.5307722,8.6190128,23.626905,0,0,0,0,0,0,32.016521,13.566921,10.345772,0.57916141,0.29585621,0.29585621,0.42083859,0.70414376,0.12498239,109.48576,55.929214,55.929214,79.556122,133.11267,23.626905,0.42857143,0.75,3.283,-3.2839999,0.41973805,0.22228989,0.40475073,0.29585621,0.29585621,0.5952493,0.70414376,0.29939306,76.514839,55.929214,55.929214,112.52704,133.11267,56.597824,4,0,0,0.41973805,0.22228989,1,-1.1653,40.941502,53.430473,32.445366,35.673141,0,0,0,0,18.868406,33.326015,3.93063,72.033905,22.930752,18.01075,0,0,18.868406,40.931927,41.909164,83.470001,0.64681429,4.321928,2.7339838,6.5427256,189.04189,200.46593,13.566921,0,0,5.6825762,83.30101,24.462315,67.274284,181.21201,190,8,46,0.2441723,0.0049485033,0.0,0,0,0 1305,S(O)(=O)(=O)CCNC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CC3O)CC(O)CC1)C,TUDC (tauroursodeoxycholic acid),,,,,,,,,,,1,LiuZ_Pfizer,,,,,,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,84.577682,0,0,4,6,6,0,0,0,79,6,12,34,25,113.14408,1.4322035,0,0,26,0,0,45,0,1,6,0,1,1.3737937,-2.9961169,-0.50353813,0.56843084,2.9932647,-2.9445581,-0.50015694,0.47788391,3.0657241,-2.7463133,-0.387629,0.65533626,3.2457495,57.288315,7,0.1891892,0,82,1,37,6,8,0.21621622,81,0,24.88854,21.895214,17.604084,17.681435,15.848826,15.038102,11.300279,11.354974,10,10,0.74038273,18,0,-0.81958526,-0.37798089,0.058831964,3.5244637,-1.162202,-0.34345087,0.016132815,3.5975645,-0.54346919,-0.21300055,0.15073304,3.7419412,27.046019,10.045184,5.3540225,27.119123,10.073177,5.369257,8.0345802,7,4,1,0,3.395,-6.4611301,13.182247,0,1,20,1,4,7,1,4.6430001,-4.6440001,2.9151113,-2.9151113,0.077215292,0.13439508,157.98982,48.708359,21.723097,8.6190128,44.275249,0,0,78.311821,56.243034,0,0,32.016521,13.566921,25.880852,0.76250499,0.42274675,0.14664316,0.23749499,0.57725328,0.090851836,371.59515,206.01915,71.464294,115.73955,281.31555,44.275249,0.5,1,4.6430001,-4.6440001,0.29679087,0.15719208,0.67471981,0.14664316,0.14664316,0.32528019,0.85335684,0.17863704,328.81436,71.464294,71.464294,158.52032,415.87039,87.05603,9,0,4,0.29679087,0.15719208,1,2.8316,91.711952,53.430473,45.382664,35.673141,26.464777,0,0,0,188.68405,99.978043,13.00269,72.033905,73.701202,44.475529,12.937299,0,188.68405,40.931927,108.5612,123.93,0.34317648,6.2094536,3.880806,9.8479509,487.33469,674.93878,13.566921,0,0,5.6825762,314.56262,24.462315,94.408127,499.71298,3702,63,190,0.11144999,0.65293783,0.5,4,4,1 1306,S(O)(=O)(=O)CCS,Mesna,1,Zhu LD,0,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,1/4,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,15.726758,1,1,0,0,3,0,0,0,13,3,6,7,2,23.841053,1.8339273,0,0,2,0,0,6,0,0,3,0,2,3.15449,-2.4259582,-0.66618091,0.66036707,2.5631042,-2.5794606,-0.71953982,0.70463026,2.4225705,-2.1616848,-0.46368498,0.8730877,2.8424976,15.315242,2,0.33333334,0,12,0,6,6,2,0.33333334,12,0,5.9142137,5.2443094,1.4142135,1.4142135,3.0606601,3.8624313,0.5,0.5,0,0,1.0852106,4,0,-0.76713878,-0.38583329,0.08880081,1.9140944,-0.87661493,-0.4939,0.13056058,1.8507413,-0.47097024,-0.092377543,0.28505105,2.1944258,7,2.34375,6,10.888888,3.9374998,10.937499,6.1249995,3,1,1,0,-0.40000001,-0.59955001,2.8936126,0,1,0,1,0,2,0,2.3929999,-2.3940001,0.92361963,-0.92361963,0.23454058,0.32858479,8.5307722,32.514332,16.311869,0,10.677375,0,0,0,0,0,26.362989,32.016521,0,10.208881,0.61278206,0.50202763,0.3090657,0.38721797,0.49797234,0.078152254,83.719963,68.588394,42.225403,52.902779,68.034348,10.677375,0.5,1,2.3929999,-2.3940001,0.5758462,0.2857143,0.25998613,0.50202763,0.50202763,0.7400139,0.49797234,0.23798622,35.520016,68.588394,68.588394,101.10272,68.034348,32.514332,2,1,0,0.5758462,0.2857143,1,-0.76169997,22.930752,48.171688,8.583149,34.467129,0,0,0,0,46.107109,0,2.98596,48.171688,22.930752,0,0,0,0,34.467129,54.690258,93.169998,0.80309099,3.5849626,1.9035239,5.2405281,136.62274,131.03357,0,0,0,0,35.569111,42.897293,48.024784,142.19901,46,4,28,0.21827547,0.0011536721,0.0,0,0,0 1307,S(O)(=O)(=O)CN(C)C=1C(=O)N(N(C)C=1C)c1ccccc1,Metamizole,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,43.623482,0,0,2,4,4,0,6,0,38,3,7,21,12,69.073776,1.8177309,0,0,13,0,0,17,0,3,4,0,1,2.0998533,-2.4763384,-0.5062657,0.63439214,2.5955722,-2.6426139,-0.45148206,0.64888799,2.4949882,-2.2235291,-0.33653376,0.80552095,2.8713658,30.638519,4,0.18181819,6,39,2,22,6,4,0.18181819,31,0,15.784093,12.832202,8.5938578,9.552042,9.7210331,7.8336377,2.9106836,4.0605135,0,0,0.81698751,10,0,-0.84300488,-0.38428795,0.042158294,2.5887449,-1.0236298,-0.41879886,0.082365595,2.5820029,-0.49906397,-0.18166645,0.18042903,2.8601382,17.355371,6.6299357,3.8548484,14.894206,5.6436415,3.2609489,4.0027409,7,1,1,0,0.31400001,-1.67091,7.8360419,0,1,11,1,2,4,0,4.8249998,-4.8260002,1.9038976,-1.9038976,0.15023546,0.15878683,91.565407,49.863438,6.6995511,8.5307722,0,28.117918,0,43.257484,36.764713,0,0,32.016521,13.566921,10.208881,0.73826438,0.42363718,0.17402928,0.26173562,0.57636285,0.087706342,236.68137,135.81453,55.792324,83.91024,184.77708,28.117918,0.5,1,4.8249998,-4.8260002,0.28559586,0.17364277,0.52517605,0.38605627,0.17402928,0.47482395,0.61394376,0.30079469,168.36702,123.7664,55.792324,152.22458,196.82521,96.432251,5,0,2,0.28559586,0.17364277,1,0.3229,25.932545,59.556576,32.445366,16.804737,0,71.307869,0,88.215919,0,36.082764,7.8159599,72.033905,29.056858,3.0017917,5.513495,2.7567475,88.215919,22.06352,107.70354,81.160004,0.46827638,5.4594316,3.0868301,8.5080891,320.59161,381.10986,13.566921,0,0,0,218.62407,24.462315,61.591705,311.362,890,33,110,0.046357963,0.07382787,0.0,0,0,1 1308,S(O)(=O)(=O)CNCCC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCC(CC)C)CCNCS(O)(=O)=O)C(O)C)CCNCS(O)(=O)=O)CCNC(=O)C(NC1=O)C(O)C)CCNCS(O)(=O)=O)CC(C)C)CC(C)C)CCNCS(O)(=O)=O,Colistimethate,,,,,,,,,,,,,,,,,,,,,-1,0,Chen,1/1,Chen,Positive,1,229.98323,0,0,3,5,33,0,0,0,217,33,66,107,47,388.32858,1.7895325,0,0,58,0,0,110,0,16,28,0,5,4.2830758,-2.7249477,-0.57545751,0.61342001,2.7039464,-2.9065511,-0.56473154,0.62301284,2.8024714,-2.4734809,-0.44175592,0.7210089,2.9538684,173.73077,44,0.41121495,0,217,11,107,9,48,0.44859812,206,0,81.79538,64.958252,39.130817,39.98167,49.402321,42.410851,18.05451,18.555786,13,13,0.84433007,35,0,-0.84051913,-0.38444057,0.07715854,3.4327908,-1.1707995,-0.4900136,0.13102877,3.31511,-0.53499579,-0.22303465,0.1860202,3.6560121,105.00935,53.353268,50.282707,97.295891,49.397953,46.531666,44.917923,44,23,0,3,-6.698,-6.9818501,38.524147,0,1,23,0,0,60,5,30.075001,-30.08,13.35561,-13.35561,0.019712931,0.029165935,365.10535,170.17928,74.554672,137.463,163.09319,75.841934,0,115.80717,138.59001,0,0,160.76707,149.23613,68.085289,0.61882079,0.39073125,0.23357207,0.38117921,0.60926878,0.14760716,1001.6995,632.48566,378.0885,617.02362,986.23743,238.93512,0.48571429,0.94444442,30.075001,-30.08,0.045818787,0.029920213,0.39178231,0.23357207,0.23357207,0.60821766,0.76642793,0.37464562,634.18707,378.0885,378.0885,984.53601,1240.6346,606.44751,18,0,1,0.045818787,0.029920213,0.90654206,-10.8889,453.59622,298.70505,358.1571,194.66115,13.232388,0,0,0,245.28928,266.60812,38.025478,503.3428,165.42421,301.40439,52.756985,0,245.28928,252.50777,309.52386,692.56,0.13402979,7.741467,4.7826829,13.260852,1618.723,1942.2877,149.23613,0,0,62.508335,764.49109,200.00876,507.4151,1639.932,76304,151,510,0.13429256,0.95618659,0.4,3,3,1 1309,S(O)(=O)(=O)N=Nc1ccc(N(C)C)cc1,Fenaminosulf,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,30.020723,0,0,1,2,5,0,6,0,26,3,8,15,8,50.647911,1.9479965,0,0,8,0,0,11,0,3,3,0,1,2.2203126,-2.4709451,-0.58573532,0.58710229,2.3463211,-2.5368688,-0.50220293,0.69846094,2.4231222,-2.14551,-0.40429473,0.78383243,2.6735499,21.801277,3,0.2,6,26,1,15,4,3,0.2,19,0,11.474691,9.1394968,5.309401,5.9831276,6.8828287,5.4584532,1.8213673,2.6329932,0,0,0.86141282,9,0,-0.84287912,-0.40238079,0.020865135,2.1971426,-0.98070115,-0.35598001,0.13614252,2.3421924,-0.47983906,-0.17100802,0.17101564,2.5040348,13.066667,5.3650794,5.04,11.020904,4.4657617,4.1500568,3.2811153,6,1,1,0,-0.30899999,-1.5137,5.6171389,0,1,7,1,1,2,0,3.789,-3.789,1.0050524,-1.0050524,0.25506249,0.27881944,44.105537,23.761095,10.324173,0,0,15.105593,0,95.496994,32.016521,0,9.4210396,10.208881,0,0,0.89471596,0.61197615,0.04245919,0.10528403,0.38802388,0.06282483,215.12537,147.14343,10.208881,25.314474,93.296394,15.105593,0.44444445,0.80000001,3.789,-3.789,0.44127738,0.22116654,0.52531767,0.46780822,0.17561734,0.47468236,0.53219181,0.29906502,126.30729,112.47973,42.225403,114.13255,127.96011,71.907143,5,0,1,0.44127738,0.22116654,1,1.0734,26.055067,48.171688,8.3446236,0,0,97.514633,0,70.572739,0,5.513495,5.6423602,48.171688,54.651012,3.1243138,0,5.513495,70.572739,0,74.139,82.330002,0.56650949,4.9068904,3.0256491,7.464066,240.43983,266.14417,21.234709,0,0,0,144.43201,15.105593,69.259491,229.25999,416,17,72,0.20643869,0.029702572,0.0,0,0,0 1310,S(O)(=O)(=O)N[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@H](C(O)=O)[C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)[C@H](O)[C@H]2O)[C@H](O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]1C(O)=O)O[C@H]1[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]1COS(O)(=O)=O)OC)COS(O)(=O)=O,Fondaparinux,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,155.69803,0,0,3,5,49,0,0,0,144,37,86,91,24,271.43365,1.884956,0,0,31,0,0,53,0,3,49,0,8,1.5770924,-2.7833173,-0.63101339,0.6963203,2.8572094,-2.9875002,-0.7171095,0.57936293,2.6523972,-2.5785463,-0.49913383,0.79868662,3.0527205,142.38397,30,0.31578946,0,148,2,95,6,30,0.31578946,146,0,69.437698,50.480648,18.555077,18.709778,41.165073,34.682362,8.4687614,8.5580778,25,0,1.1154869,28,0,-0.79595417,-0.44042179,0.11140039,3.4108024,-1.1363928,-0.54500908,0.11070648,3.264683,-0.52599061,-0.2198301,0.20796007,3.6109731,81.673134,31.684,24.402508,91.246986,35.441189,27.319067,35.537384,52,19,0,3,-13.25752,-0.47029999,26.139498,0,1,30,0,5,37,6,33.049,-33.054001,11.124788,-11.124788,0.026200674,0.034952469,71.916901,201.39034,133.02966,65.584404,127.91016,111.98083,0,0,263.72076,0,24.725485,81.671051,27.133842,87.177887,0.63563055,0.40495926,0.16383214,0.36436942,0.59504074,0.20053729,760.36755,484.42902,195.98277,435.87378,711.81232,239.89099,0.5,1,33.049,-33.054001,0.050440256,0.027651722,0.12123233,0.40495926,0.40495926,0.87876767,0.59504074,0.47380838,145.02312,484.42902,484.42902,1051.2181,711.81232,566.78918,14,1,5,0.050440256,0.027651722,1,-18.2757,384.97238,400.86444,441.46484,113.54923,0,35.383869,0,0,0,0,25.860029,585.82391,335.75739,99.985443,164.54546,0,0,78.269707,111.85289,805.47998,0.15766604,7.5698557,4.5882525,12.767579,1196.2413,1352.1136,49.763046,0,0,24.22562,265.72733,230.8401,593.85614,1508.265,46698,154,490,0.068160765,0.89312947,0.0,2,3,0 1311,S(O)(=O)(=O)[C@H](CC(OC[C@@H](CCCCC)CC)=O)C(OC[C@H](CCCC)CC)=O,Docusate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,72.145721,0,0,3,5,5,0,0,0,69,3,8,29,19,96.720917,1.4017524,0,0,21,0,0,40,0,0,7,0,1,4.6132884,-2.7293761,-0.30925068,0.22712038,2.7261624,-2.6879811,-0.38276449,0.25485954,2.8000021,-2.4843705,-0.094761766,0.29063323,2.9425437,55.952278,17,0.60714287,0,68,2,28,9,19,0.6785714,66,0,22.286245,19.338779,15.217332,15.372033,13.687619,12.47707,8.8283939,8.9277468,3,0,0.73067027,18,0,-0.80023605,-0.35523453,-0.04774078,2.8118575,-0.90510362,-0.29405686,-0.0057525993,2.8418641,-0.53400922,-0.14429885,0.015542662,3.0166457,29,16.662857,13.826151,28.693939,16.480587,13.671,16.306654,7,1,1,0,5.5,-6.4078302,11.616727,0,1,0,0,0,17,2,3.983,-3.984,2.6567647,-2.6567647,0.13727337,0.11842976,145.02312,68.801086,8.701313,4.2653861,0,14.708499,15.33951,17.402626,135.8999,0,0,32.016521,27.133842,15.216393,0.78449327,0.46989769,0.15348916,0.2155067,0.53010231,0.062017545,380.09344,227.66928,74.36676,104.41476,256.83893,30.04801,0.5,1,3.983,-3.984,0.34597036,0.17168675,0.67900789,0.15348916,0.15348916,0.32099208,0.84651083,0.16750292,328.98489,74.36676,74.36676,155.5233,410.14145,81.15654,9,0,0,0.34597036,0.17168675,0.34482759,3.9765,22.930752,63.662617,81.083313,41.852516,8.8215923,0,0,0,188.68405,133.30406,11.26906,117.8959,22.930752,8.8215923,2.7759552,0,188.68405,57.343445,141.88721,106.97,0.35305744,5.8073549,3.8469846,9.41576,484.50821,597.54724,27.133842,0,0,0,328.43738,45.937294,75.158623,436.60999,2694,37,126,0.3096166,0.091006599,1.0,3,3,0 1312,S(O)(=O)(=O)c1c2-c(cc(ccc2C)C(C)C)c(c1)C,Azulene Sulfonate Sodium,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,43.708275,0,0,1,1,3,0,10,0,37,3,6,19,15,54.332878,1.4684561,0,0,15,0,0,18,0,0,3,0,1,2.2484081,-2.5325513,-0.23651284,0.3975485,2.4964762,-2.3724303,-0.3339,0.49933785,2.6510994,-2.2730088,-0.043724015,0.63541561,2.7839966,26.153727,2,0.1,10,38,0,20,4,2,0.1,28,0,14.369879,12.375206,9.8867512,10.869879,8.7142324,7.6688547,5.50876,6.9255576,0,0,0.75237489,8,0,-0.78531909,-0.3785291,-0.062202305,2.6484966,-0.80391747,-0.31511495,0.037534736,2.7783396,-0.51831621,-0.10388937,0.1601983,2.9284039,15.39,5.4131112,3.0295858,13.46072,4.6971569,2.6126812,3.3277431,3,1,1,0,3.914,-5.7650299,7.6903396,0,1,11,1,2,2,0,3.0250001,-3.0250001,1.230921,-1.230921,0.24808441,0.24148339,67.704926,29.594255,11.512783,0,0,0,4.1846013,46.329514,74.260063,0,0,32.016521,10.208881,0,0.83173293,0.59031242,0.15309513,0.16826709,0.40968758,0.015171958,229.40154,162.81499,42.225403,46.410004,112.99656,4.1846013,0.5,1,3.0250001,-3.0250001,0.49355373,0.2261157,0.76773143,0.37001801,0.15309513,0.23226859,0.62998199,0.079173468,211.74919,102.05524,42.225403,64.062363,173.7563,21.836956,4,0,2,0.49355373,0.2261157,0,3.21264,22.930752,48.171688,8.583149,0,9.5567245,1.5507339,4.4107962,76.943886,0,133.30406,7.6031599,48.171688,22.930752,1.5507339,13.967521,6.37115,70.572739,0,141.88721,54.369999,0.5023343,5.321928,2.7785478,8.2402878,275.81155,369.99106,0,0,0,0,198.30362,11.512783,48.024784,278.37201,625,34,102,0.049998518,0.021089282,0.1,0,0,0 1313,S(O)(=O)(=O)c1cc2c(N\C(=C/3\Nc4c(cc(S(O)(=O)=O)cc4)C\3=O)\C2=O)cc1,Indigo Carmine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.243931,0,0,3,4,8,0,12,0,38,8,16,28,14,74.201965,1.9526833,0,0,16,0,0,10,0,2,8,0,2,1.4490211,-2.251739,-0.72815394,0.72104299,2.4604363,-2.2826114,-0.65942121,0.80949146,2.4755883,-1.9244064,-0.55549461,0.9427982,2.7795525,27.12007,2,0.064516127,12,41,3,31,3,2,0.064516127,26,0,20.430357,15.257508,8.4641018,10.016144,12.964364,10.454506,4.7260675,6.5993195,0,0,0.96720839,13,0,-0.79066515,-0.48275962,0.12290688,2.5888963,-0.92480928,-0.48325253,0.20757145,2.6247921,-0.39881179,-0.19925115,0.33499214,2.8797083,21.240376,7.3007998,3.8797061,18.098087,6.1819329,3.2705417,3.9957557,10,4,1,0,0.47,-4.4166999,9.4903221,0,1,21,1,4,2,1,7.224,-7.2259998,2.6132684,-2.6132684,0.11402368,0.11375051,37.908909,88.56665,40.263592,0,16.917038,8.3692026,0,24.509808,0,0,0,64.033043,47.825386,0,0.5823772,0.41525847,0.34062302,0.4176228,0.58474153,0.076999791,191.24896,136.36824,111.85843,137.14467,192.02539,25.286242,0.46153846,0.85714287,7.224,-7.2259998,0.20667221,0.094658181,0.42237794,0.59001464,0.34062302,0.57762206,0.40998533,0.23699903,138.70622,193.75706,111.85843,189.68741,134.63658,77.828979,7,0,4,0.20667221,0.094658181,1,0.1768,45.861504,143.7401,17.166298,0,54.095581,8.6149626,0,105.85911,0,5.513495,9.4625597,144.06781,45.861504,3.1014678,11.884645,41.534996,105.85911,11.375222,17.166298,166.94,0.39893496,5.9541965,3.5000823,9.3126516,328.39365,436.71457,27.133842,0,0,11.365152,134.43546,39.942604,134.54857,422.39398,2018,50,162,0.099496722,0.035509154,0.0,2,2,0 1314,S(O)(=O)(=O)c1cc2c(cc1C(C)C)CC[C@H]1[C@@](CCC[C@@]12C)(C(O)=O)C,Ecabet,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.780205,0,0,4,5,5,0,6,0,54,5,10,26,19,78.109787,1.4464775,0,0,20,0,0,28,0,0,5,0,1,1.9447966,-2.8857133,-0.34343016,0.4300189,2.8728428,-2.8305671,-0.38573551,0.45379066,2.9376128,-2.6374607,-0.20593241,0.56064379,3.1221845,38.043797,3,0.10714286,6,56,1,28,4,3,0.10714286,49,0,19.491199,16.688852,13.344935,13.991199,11.909373,10.732161,8.1443348,8.9659977,3,0,0.76139784,10,0,-0.78504884,-0.39126134,-0.016102711,3.1573422,-0.88433701,-0.33334044,0.03022442,3.2305274,-0.52583522,-0.15881146,0.10674986,3.3931196,20.727041,6.8052931,3.3378685,19.335295,6.3300009,3.0983343,4.7074013,5,2,1,0,3.9059999,-5.7881298,10.044687,0,1,16,1,3,3,0,3.9449999,-3.9449999,1.9041237,-1.9041237,0.15800695,0.17375441,114.62417,21.063484,11.512783,0,10.324173,14.708499,4.1846013,51.477238,83.692024,0,0,32.016521,23.775803,7.7675405,0.75269115,0.52973694,0.16942663,0.24730887,0.47026309,0.07788223,282.36969,198.72913,63.559864,92.777138,176.41771,29.217274,0.5,1,3.9449999,-3.9449999,0.37845373,0.17338403,0.70563662,0.26357651,0.16942663,0.29436338,0.73642349,0.12493675,264.71735,98.87989,63.559864,110.4295,276.26694,46.869629,5,0,3,0.37845373,0.17338403,0.15384616,3.58587,22.930752,55.917152,32.445366,25.385227,13.967521,20.41914,4.4107962,35.286369,75.473625,133.30406,9.8692398,72.033905,22.930752,31.346756,13.967521,0,129.6284,7.7454643,141.88721,91.669998,0.41210872,5.8073549,3.1157908,9.1495085,375.14682,499.74533,0,0,0,0,243.52055,26.221283,75.158623,380.505,1438,54,148,0.23658045,0.16871496,0.5,2,1,0 1315,S(OC1C(OS(O)(=O)=O)C(OC(OC2CC3(C(CCC45C3CCC(C4)C(=C)C5O)C(C2)C(O)=O)C)C1OC(=O)CC(C)C)CO)(O)(=O)=O,Atractyloside,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,102.10448,0,0,3,5,15,0,0,0,94,10,25,48,27,148.84079,1.5834126,0,0,30,0,0,46,0,0,16,0,2,1.4902515,-2.9780095,-0.60120595,0.67225534,2.9924979,-2.9384289,-0.57641464,0.57143027,3.055372,-2.7337611,-0.48338398,0.78074014,3.2404008,74.735519,11,0.21153846,0,98,3,52,5,12,0.23076923,95,0,35.55975,28.67556,19.499271,20.024216,22.186163,18.939861,11.784095,12.196561,13,13,0.8599034,15,0,-0.79572713,-0.39634681,0.082762167,3.5299909,-0.93321025,-0.39112887,0.024283553,3.5630608,-0.53792375,-0.21631531,0.17802966,3.745595,39.213017,14.436348,8.0144768,39.562027,14.567619,8.0884209,12.006762,16,5,0,2,0.83121997,-5.3560901,16.5208,0,1,26,0,5,14,4,10.17,-10.172,4.4145541,-4.4145541,0.060799494,0.088897504,145.19366,72.95948,30.458202,11.154908,30.972517,62.442532,0,63.117733,142.57735,0,9.8901939,20.417763,27.133842,30.813889,0.73455101,0.45423612,0.1210966,0.26544896,0.54576385,0.14435238,475.35153,293.95078,78.365494,171.78055,353.1813,93.415054,0.46666667,0.875,10.17,-10.172,0.16391347,0.067243412,0.46471867,0.27320319,0.27320319,0.5352813,0.72679681,0.26207814,300.73438,176.79854,176.79854,346.39771,470.33353,169.59917,8,1,5,0.16391347,0.067243412,0.52083331,0.53560001,96.631958,111.8343,165.72739,46.311485,22.05398,3.185575,0,0,150.94725,132.07884,16.157961,194.15829,96.631958,47.439205,50.523972,0,150.94725,36.417187,152.65289,249.72,0.26537687,6.7004399,3.7441986,10.940704,647.13208,845.22748,28.464626,0,0,0,330.1626,79.654785,178.78188,726.81396,7805,92,270,0.088664837,0.72740352,0.4,3,3,1 1316,S(OC1C(OS(O)(=O)=O)C(OC(O[C@@]2(OC(OS(O)(=O)=O)C(OS(O)(=O)=O)C2OS(O)(=O)=O)COS(O)(=O)=O)C1OS(O)(=O)=O)COS(O)(=O)=O)(O)(=O)=O,Sucralfate,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,83.965858,0,0,3,5,35,0,0,0,74,24,59,54,8,131.48233,1.7767882,0,0,11,0,0,20,0,0,35,0,8,2.9861932,-2.7745867,-0.6811313,0.71848631,2.8199496,-2.9156122,-0.76567227,0.69985211,2.657217,-2.5312989,-0.52692807,0.86344588,3.0448918,94.748138,20,0.36363637,0,75,0,55,8,20,0.36363637,75,0,42.311192,30.931387,6.5330157,6.5330157,23.668493,22.774878,3.0504768,3.0504768,9,8,1.3046968,13,0,-0.86459571,-0.41617176,0.088223167,3.0792363,-0.94391769,-0.56627572,0.11544736,2.9668193,-0.52641773,-0.20288752,0.20810945,3.3140819,50.144131,17.306122,18.21958,62.294876,21.585798,22.787685,24.901567,35,8,0,3,-8.4668198,-2.33444,14.329735,0,1,11,0,2,23,5,21.256001,-21.264,5.2192044,-5.2192044,0.085430101,0.084200174,47.558788,102.33305,77.174141,11.154908,10.324173,115.58937,16.512768,0,229.06076,10.208881,34.615677,71.462166,0,7.5112681,0.69816232,0.48105779,0.1076657,0.30183768,0.51894218,0.19417199,512.1062,352.85876,78.973434,221.39975,380.64719,142.42632,0.46153846,0.85714287,21.256001,-21.264,0.078424916,0.032167044,0.069780797,0.52470642,0.52470642,0.93021917,0.47529358,0.40551278,51.184631,384.87527,384.87527,682.32129,348.63068,297.44604,7,1,2,0.078424916,0.032167044,1,-11.3469,183.44601,385.3735,239.52411,41.852516,0,0,0,0,0,0,14.38128,486.73648,183.44601,0,55.864899,0,0,41.852516,82.296242,536.48999,0.23175257,6.7813597,3.5974288,11.323172,733.50592,742.52808,47.072044,0,0,0,94.868065,162.62769,431.27032,968.77399,9997,79,292,0.10523991,0.20059352,0.0,2,4,0 1317,S(OC1OC(O)C(NC(=O)C)C(OC2OC(C(O)=O)C(O)C(O)C2O)C1O)(O)(=O)=O,Chondroitin,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/1,LiuR,Negative,0,52.912655,0,0,3,5,15,0,0,0,51,11,26,30,8,90.345955,1.7714893,0,0,13,0,0,21,0,1,15,0,1,2.2715003,-2.762002,-0.57329988,0.61436653,2.8089142,-2.9553773,-0.64964706,0.49784371,2.6002645,-2.5405881,-0.42861488,0.72038496,3.0018084,39.673347,6,0.19354838,0,52,2,31,5,7,0.22580644,50,0,22.963737,15.894729,7.7735028,7.9282031,13.723941,9.6145048,3.4553418,3.5773504,10,10,1.0020732,11,0,-0.87285864,-0.45793885,0.10790973,2.8724391,-1.163167,-0.50792348,0.0036758976,2.7176435,-0.52567184,-0.24441044,0.21023539,3.069726,26.253902,10.29244,6.5152354,25.535406,10.000913,6.3262882,8.512579,16,8,0,2,-4.9299998,0.60349,8.7691507,0,1,12,0,2,10,4,10.047,-10.048,4.5719581,-4.5719581,0.088932596,0.10387024,31.543835,99.295425,24.524643,35.833759,74.894569,14.708499,16.512768,0,0,15.153978,0,0,27.133842,54.253403,0.52392834,0.24511886,0.20664281,0.47607169,0.75488114,0.26942888,206.35164,96.541222,81.387245,187.50308,297.31351,106.11583,0.45454547,0.83333331,10.047,-10.048,0.16592017,0.072651275,0.1883885,0.32640904,0.32640904,0.81161153,0.67359096,0.48520246,74.197693,128.55774,128.55774,319.65701,265.29697,191.09927,6,1,2,0.16592017,0.072651275,1,-5.9422002,167.86763,61.175934,167.92992,25.385227,0,0,0,0,0,33.326015,8.5905104,137.44119,149.85689,43.395977,68.373375,0,0,13.004248,43.613045,258.84,0.36176345,5.9541965,3.3485117,9.5696287,393.85471,462.41031,26.023287,0,0,5.6825762,86.859116,88.296295,174.6991,463.36899,2315,51,156,0.04213864,0.12572309,0.0,1,0,0 1318,S(OCCCCOS(=O)(=O)C)(=O)(=O)C,Busulfan,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,1,LiuZ_Pfizer,,,,1,Ekins,NA ,,Rodgers,1,1,Chen,7/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers(NA) Chen,Positive,1,30.507101,0,0,1,3,6,0,0,0,28,0,6,14,6,48.283421,1.7244078,0,0,6,0,0,14,0,0,6,0,2,3.2328339,-2.621182,-0.22590767,0.13887645,2.5677531,-2.6020296,-0.3339,0.123,2.6149197,-2.3532281,0.077739999,0.1057,2.8583145,32.088898,7,0.53846157,0,27,0,13,11,7,0.53846157,27,0,11.24264,9.7274065,4.8284273,4.8284273,6.2071066,7.5268402,1.5,1.5,0,0,0.95221043,9,0,-0.7981534,-0.38590765,-0.021123543,2.2622318,-0.83809286,-0.37654582,-0.037,2.2783892,-0.52590555,-0.10027518,-0.054299999,2.521611,14,5.7777777,13.090909,17.39645,7.3024688,16.76033,9.0740738,6,0,1,0,-0.222,-0.72553998,5.1362314,0,1,0,1,0,7,0,3.526,-3.5280001,1.5899436,-1.5899436,0.12535271,0.18404992,64.025673,23.025566,25.592316,41.447479,0,0,0,0,17.402626,0,0,64.033043,9.8901939,0,0.69878507,0.37212542,0.30121496,0.30121496,0.62787461,0,171.49367,91.325867,73.923241,73.923241,154.09103,0,0.44444445,0.80000001,3.526,-3.5280001,0.39081112,0.18424036,0.48311877,0.30121496,0.30121496,0.51688123,0.69878507,0.21566629,118.56551,73.923241,73.923241,126.85139,171.49367,52.928154,5,1,0,0.39081112,0.18424036,1,-0.28099999,0,96.343376,34.257126,41.852516,0,63.382347,0,0,37.736813,0,5.0825601,113.4342,0,0,0,0,37.736813,41.852516,80.548645,86.739998,0.56466961,4.7004399,3.0939782,7.2387595,245.4169,258.66553,73.923241,0,0,0,138.50296,23.025566,73.923241,246.304,393,11,62,0.20985599,0.0047929538,0.0,0,0,1 1319,S(OCCOS(=O)(=O)C)(=O)(=O)C,Ethane Dimethane Sulfonate,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,24.319929,0,0,1,3,6,0,0,0,22,0,6,12,4,39.378441,1.789929,0,0,4,0,0,10,0,0,6,0,2,3.3467565,-2.5275607,-0.22590785,0.13887645,2.5045342,-2.6062834,-0.3339,0.123,2.4047463,-2.2270515,0.077739999,0.1057,2.8258402,27.71607,5,0.45454547,0,21,0,11,9,5,0.45454547,21,0,9.8284273,8.3131933,3.4142137,3.4142137,5.2071066,6.5268402,0.5,0.5,0,0,1.040241,7,0,-0.79700792,-0.38590786,-0.021123545,2.0902617,-0.88221169,-0.4939,-0.037,2.0216215,-0.50758541,-0.098589316,-0.054299999,2.3726516,12,4.296875,11.111111,15.471074,5.671875,14.938272,7.3124995,6,0,1,0,-1.35426,-0.322,4.1648459,0,1,0,1,0,5,0,3.526,-3.5280001,1.4892135,-1.4892135,0.13383143,0.19660781,46.96413,23.025566,25.592316,41.447479,0,0,0,0,0,0,0,64.033043,9.8901939,0,0.6495744,0.3504256,0.3504256,0.3504256,0.6495744,0,137.0295,73.923241,73.923241,73.923241,137.0295,0,0.42857143,0.75,3.526,-3.5280001,0.39081112,0.18424036,0.39867386,0.3504256,0.3504256,0.60132617,0.6495744,0.25090054,84.101341,73.923241,73.923241,126.85139,137.0295,52.928154,4,1,0,0.39081112,0.18424036,1,-1.0612,0,96.343376,34.257126,41.852516,0,63.382347,0,0,0,0,4.1591601,113.4342,0,0,0,0,0,41.852516,80.548645,86.739998,0.61674827,4.4594316,2.7372174,6.8064418,210.95273,209.80716,73.923241,0,0,0,106.88597,23.025566,73.923241,218.25,236,9,54,0.16131112,0.0033219636,0.0,0,0,1 1320,S(OC[C@H](O)[C@@H](O)COS(=O)(=O)C)(=O)(=O)C,Treosulfan,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,32.111103,0,0,1,3,8,0,0,0,30,2,10,16,6,52.393974,1.7464658,0,0,6,0,0,14,0,0,8,0,2,3.8645437,-2.6197011,-0.28217193,0.26932123,2.6248486,-2.769352,-0.38048452,0.22674991,2.473305,-2.3774195,-0.055295538,0.26586235,2.8779535,32.088898,7,0.46666667,0,29,0,15,11,7,0.46666667,29,0,12.983128,10.362321,4.5689139,4.5689139,7.0116372,7.6930676,1.1498299,1.1498299,2,0,1.0094014,9,0,-0.79382324,-0.39270943,0.010207007,2.3424151,-0.94978505,-0.4939,-0.028132876,2.2368224,-0.52470887,-0.13489993,0.0036501465,2.5843093,16,6.0743804,9.953125,19.342222,7.4380164,12.304688,8.9917355,8,2,1,0,-2.2520001,0.083080001,5.354053,0,1,0,1,0,7,0,4.8860002,-4.888,2.2625403,-2.2625403,0.092760041,0.17211457,46.96413,41.366196,25.592316,41.447479,20.648346,0,0,0,0,0,0,64.033043,9.8901939,15.535081,0.58524936,0.3369723,0.3369723,0.41475064,0.6630277,0.077778347,155.37012,89.458321,89.458321,110.10667,176.01846,20.648346,0.44444445,0.80000001,4.8860002,-4.888,0.28203028,0.1391162,0.34892735,0.3369723,0.3369723,0.65107268,0.6630277,0.31410035,92.632111,89.458321,89.458321,172.84468,176.01846,83.386353,5,1,0,0.28203028,0.1391162,1,-2.3394001,50.770454,96.343376,47.194424,41.852516,0,63.382347,0,0,0,0,5.3605199,113.4342,50.770454,0,12.937299,0,0,41.852516,80.548645,127.2,0.521222,4.9068904,3.0694385,7.6710138,265.47678,275.70993,73.923241,0,0,0,123.80301,23.025566,101.05708,278.302,510,16,74,0.38908082,0.007404373,0.0,0,0,0 1321,S(Oc1cc(ccc1O)C(O)C(O)C1NC(=O)C2N(CC(O)C2)C(=O)C(NC(=O)C(NC(=O)c2ccc(cc2)-c2noc(c2)-c2ccc(OCCCCC)cc2)CC(O)C(O)NC(=O)C2N(CC(C)C2O)C(=O)C(NC1=O)C(O)CC(=O)N)C(O)C)(O)(=O)=O,Micafungin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,6,1,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,177.1483,0,0,3,5,23,0,23,0,160,18,41,89,46,277.09332,1.7318332,0,0,56,0,0,71,0,9,23,0,1,1.1354564,-2.6463826,-0.5878374,0.70052135,2.8019378,-2.8898189,-0.59269536,0.56204629,2.6999099,-2.4139087,-0.40665564,0.80458349,3.0349157,104.1057,18,0.18947369,23,166,8,95,6,19,0.2,135,0,65.343109,48.875519,33.452419,36.324451,41.954433,29.490536,17.635277,20.843269,15,15,0.83009583,36,0,-0.83282918,-0.42926472,0.10314327,3.366437,-1.3704727,-0.4396421,0.054200001,3.2494805,-0.53245711,-0.2429903,0.19493432,3.5915377,76.367424,34.975426,20.774618,61.478622,28.08407,16.65176,19.399662,32,17,0,3,-3.1170001,-8.9914598,30.860165,0,1,52,0,6,31,6,21.285999,-21.288,10.400926,-10.400926,0.026173698,0.037492588,165.03706,196.60947,50.614273,78.187553,183.56427,29.462297,0,127.69676,134.56448,0,4.945097,10.208881,108.53537,85.649551,0.64477134,0.40133619,0.17394106,0.35522869,0.59866381,0.18128763,757.65466,471.60013,204.3938,417.42038,703.47491,213.02657,0.5,1,21.285999,-21.288,0.078314386,0.037579857,0.45478898,0.34168717,0.20963624,0.54521102,0.65831286,0.33557478,534.41119,401.50806,246.33832,640.66388,773.56696,394.32553,18,0,7,0.078314386,0.037579857,0.91011238,-4.3722,393.89404,116.08718,246.06607,57.805416,34.644161,9.7341213,0,226.29494,119.67908,115.70833,30.346121,248.80354,296.78833,94.464546,97.313614,47.473907,324.92865,99.875687,110.26508,510.14001,0.16327535,7.5698557,4.7468247,12.677969,1175.0751,1530.2931,126.86948,0,0,46.155369,577.96051,147.41942,343.15192,1270.2899,47366,153,466,0.038078014,0.98570687,0.4,2,4,1 1322,S(P(=S)(OC)OC)C(CC(OCC)=O)C(OCC)=O,Malathion,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Fourches LiuZ_SIDER,Negative,0,44.511066,0,0,2,3,4,0,0,0,38,0,4,19,8,67.981567,1.7889886,0,0,10,0,0,19,0,0,6,1,2,4.6624889,-2.4744444,-0.22997572,0.057812825,2.6095181,-2.5412621,-0.06654463,0.123,2.7742703,-2.2303076,0.066837221,0.25066301,2.9214661,36.690933,9,0.5,0,37,2,18,7,11,0.6111111,35,0,14.888906,13.939291,7.6986704,7.8533711,8.9183626,9.7639208,2.4646904,2.5640435,1,1,0.88052195,9,0,-0.76456261,-0.38251066,-0.10218717,2.4136426,-0.89264911,-0.26708254,-0.037,2.4821835,-0.51440489,-0.12957928,0.0670994,2.691818,19,9.8336487,7.3727999,22.091162,11.530892,8.7022638,13.406885,6,0,1,0,2.0339999,-3.3211401,8.0318794,0,1,0,1,0,9,0,4.2579999,-4.257,2.2134693,-2.2134693,0.12670659,0.22015047,34.123089,156.90306,0.63101059,0,0,41.884346,0,37.495354,0,0,0,9.3319435,27.133842,38.015999,0.66321313,0.32408422,0.21556517,0.33678684,0.67591578,0.12122167,229.15251,111.97714,74.481781,116.36613,233.5415,41.884346,0.44444445,0.80000001,4.2579999,-4.257,0.3447628,0.15903218,0.36825511,0.27745646,0.27745646,0.63174492,0.72254354,0.35428843,127.23901,95.866379,95.866379,218.27963,249.65225,122.41325,5,0,0,0.3447628,0.15903218,1,2.1217999,0,15.490929,129.0374,41.852516,0,70.767738,0,0,18.868406,104.10871,7.7565999,83.567467,0,0,2.7759552,0,18.868406,57.343445,217.57042,103.15,0.46811688,5.1699252,3.0208538,8.2317152,345.51865,375.18881,36.465786,0,0,0,194.2438,101.28493,36.465786,330.362,738,25,82,0.18255511,0.020218149,0.0,0,0,0 1323,S(P(O)(O)=O)CCNCCCN,Amifostine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,-1,0,Chen,0/4,Zhu LiuZ_SIDER Rodgers Chen,Negative,0,29.937895,0,0,2,4,5,0,0,0,27,5,10,12,5,51.414074,1.904225,0,0,5,0,0,15,0,2,3,1,1,3.009208,-2.6252215,-0.62759149,0.64507622,2.563237,-2.782393,-0.70300454,0.60087126,2.6535895,-2.3514011,-0.46668091,0.78432953,2.8600054,24.836105,7,0.63636363,0,26,0,11,11,7,0.63636363,26,0,9.4497471,8.481945,3.5355339,3.5355339,5.5606604,6.8722706,1.5,1.5,0,0,0.88424176,9,0,-0.84874105,-0.41385746,0.12707478,2.2523606,-1.3634061,-0.41752869,0.096424252,2.2636955,-0.5182873,-0.22035375,0.22247411,2.5116258,12,6.5088758,11.111111,15.637931,8.6926126,15.124771,11.327873,5,5,1,0,-1.346,0.31511,5.179162,0,1,0,1,0,7,0,4.6100001,-4.6100001,1.5429928,-1.5429928,0.22175388,0.21382958,55.846184,32.06197,25.857038,20.648346,0,0,15.590208,35.085964,0,0,0,15.729136,0,26.647522,0.7451629,0.34054539,0.18629856,0.2548371,0.65945464,0.068538517,169.4995,77.462624,42.376659,57.966866,150.00374,15.590208,0.44444445,0.80000001,4.6100001,-4.6100001,0.32321042,0.21475054,0.2257704,0.28031069,0.28031069,0.77422959,0.71968931,0.49391893,51.355175,63.761253,63.761253,176.11119,163.70511,112.34995,5,1,0,0.32321042,0.21475054,1,-1.3195,115.95564,0,0,72.552299,0,0,0,0,18.868406,41.224384,5.0357699,22.433765,42.613937,18.01075,0,32.897186,18.868406,72.552299,41.224384,95.580002,0.61674827,4.4594316,3.0411429,6.778996,227.46637,242.27084,0,0,0,0,94.49157,36.9748,70.612473,214.226,261,9,48,0.076279484,0.0082403002,0.0,0,0,0 1324,S(SC(=S)N(CC)CC)C(=S)N(CC)CC,Disulfiram,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,severe hepatotoxic,0,LiuZ_OBrien,0,Ekins,A ,1,Rodgers,1,1,Chen,6/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,44.735859,0,0,1,3,2,0,0,0,36,0,2,16,10,56.459457,1.5683182,0,0,10,0,0,20,0,2,0,0,4,3.9460464,-2.6021349,0.0027175478,0.042751018,2.4936855,-2.6454418,0.123,0.21823746,2.5049956,-2.3048589,0.1057,0.44460449,2.8242242,30.38414,7,0.46666667,0,35,2,15,6,9,0.60000002,33,0,12.552042,13.621834,7.8284273,7.9831276,7.5992842,8.4900417,2.8284271,2.8284271,0,0,0.80656052,9,0,-0.84630919,-0.24172267,-0.11724898,2.3062265,-0.95778346,-0.10039216,0.048683427,2.3888304,-0.51822865,-0.054299999,0.20964617,2.6512427,16,9.0740738,5.7777777,19.699959,11.330126,7.2901154,13.950189,2,0,1,0,3.316,-6.1839399,8.1800175,0,1,0,1,0,7,0,2.362,-2.362,0.87036651,-0.87036651,0.13292263,0.31985217,159.38037,0,62.769024,0,0,0,0,0,118.46407,0,0,0,0,0,1,0.3477962,0,0,0.6522038,0,340.61346,118.46407,0,0,222.14938,0,0.44444445,0.80000001,2.362,-2.362,0.24597798,0.27942422,0.59824938,0.3119148,0.18428227,0.40175062,0.6880852,0.21746835,203.77179,106.24238,62.769024,136.84167,234.37108,74.072647,5,1,0,0.24597798,0.27942422,1,3.6212001,0,6.2486277,0,73.758316,0,0,0,0,0,284.05161,8.6224003,0,6.2486277,0,0,0,0,73.758316,284.05161,70.660004,0.521222,4.9068904,3.0567408,7.6862431,340.61346,367.66986,62.769024,0,0,0,242.30518,21.303349,62.769024,296.548,502,21,66,0.4695355,0.0015606323,0.9,0,0,1 1325,S(SCCNC(=O)CCNC(=O)[C@H](O)C(CO)(C)C)CCNC(=O)CCNC(=O)[C@H](O)C(CO)(C)C,Pantethine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,83.341309,0,0,3,5,8,0,0,0,78,8,16,36,20,131.67654,1.6881609,0,0,22,0,0,42,0,4,8,0,2,3.7095094,-2.6793289,-0.506787,0.41307086,2.7048812,-2.7909257,-0.48551071,0.36740786,2.6696205,-2.4544396,-0.29363701,0.54957676,2.9252179,54.666695,19,0.54285717,0,77,4,35,9,23,0.65714288,73,0,27.777811,23.097105,15.225768,15.53517,16.778929,14.180529,6.5689139,6.7676201,2,0,0.79263008,25,0,-0.84351432,-0.41138715,0.055980314,2.6730993,-1.1684141,-0.42784205,0.0062469658,2.6187496,-0.53044176,-0.22656606,0.16327359,2.9067211,36,19.120983,15.88838,33.376167,17.687807,14.674524,16.398645,12,8,0,3,-1.656,-2.5408001,14.072237,0,1,0,0,0,19,4,8.3800001,-8.3800001,4.4584236,-4.4584236,0.056120101,0.088457212,210.95749,55.494904,9.8098574,34.476051,67.195755,25.899061,0,0,118.46407,0,0,0,54.267685,31.617725,0.70571303,0.3360002,0.14121649,0.294287,0.6639998,0.15307051,429.20236,204.34947,85.885406,178.98022,403.8331,93.094818,0.47999999,0.92307693,8.3800001,-8.3800001,0.067899764,0.087112173,0.39037037,0.21269725,0.21269725,0.60962963,0.78730273,0.39693236,237.41646,129.35876,129.35876,370.76611,478.82382,241.40736,13,1,0,0.067899764,0.087112173,1,-1.6284,173.58391,21.035135,108.38616,150.07796,0,0,0,0,37.736813,193.66756,13.9938,95.448868,101.54091,72.042999,12.937299,0,37.736813,171.1131,193.66756,197.32001,0.3032026,6.129283,4.4792695,9.9714384,608.18262,699.85986,54.267685,0,0,22.730305,370.52527,51.798122,131.26567,554.72998,6260,49,162,0.19800608,0.096262798,0.4,0,1,0 1326,S([C@@H]1CCN(C1)C(=N)C)C=1C[C@H]2N(C=1C(O)=O)C(=O)[C@H]2[C@H](O)C,Panipenem,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.810654,0,0,3,5,5,0,0,0,44,4,9,23,13,76.61808,1.74132,0,0,15,0,0,21,0,3,4,0,1,1.6561046,-2.7120786,-0.52004373,0.51964033,2.8156645,-2.8434515,-0.49799976,0.52323097,2.7549696,-2.4784842,-0.3222332,0.68736845,3.0681188,31.113346,5,0.2,0,46,4,25,4,5,0.2,42,0,16.886387,13.967924,9.6378279,10.02458,10.807438,8.6319981,4.6109905,4.9543605,4,0,0.81166857,11,0,-0.87532961,-0.42425251,0.051631127,2.7511525,-1.0042119,-0.38407832,0.046367522,2.7498934,-0.54809201,-0.21143699,0.17223997,3.0144708,17.811199,6.7188368,3.1327875,15.5232,5.8171744,2.6988251,3.9261374,7,3,1,0,-0.092,-1.96782,8.5889215,0,1,14,1,3,6,0,4.8699999,-4.8699999,2.3847957,-2.3847957,0.12943789,0.1640518,108.14775,27.772224,6.6995511,8.6190128,33.597878,0,14.708499,46.196667,0,19.760618,0,0,39.330647,15.535081,0.67795748,0.37713829,0.17125849,0.32204255,0.62286168,0.15078406,217.19583,120.82301,54.865726,103.1721,199.54492,48.306377,0.45454547,0.83333331,4.8699999,-4.8699999,0.1449692,0.17453799,0.44498551,0.24600136,0.2329395,0.55501449,0.75399864,0.32207501,142.55908,78.810944,74.626343,177.80884,241.55698,103.1825,6,0,3,0.1449692,0.17453799,1,0.69876999,25.385227,21.580795,60.951004,62.264381,4.4107962,4.3074813,0,31.671967,37.736813,98.871574,8.6054296,47.724434,31.633854,61.467987,17.534054,0,37.736813,52.211323,98.871574,104.93,0.45137304,5.643856,3.2689972,8.7587023,320.36792,418.17068,13.566921,0,0,0,183.22888,38.848595,72.01017,339.41599,1191,35,126,0.053628765,0.063998215,0.0,0,0,0 1327,S([C@H]1C[C@H](N(C1)C(=O)[C@@H](CSC(=O)c1ccccc1)C)C(O)=O)c1ccccc1,Zofenopril,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,64.164238,0,0,3,4,4,0,12,0,52,2,6,29,21,84.273445,1.6206431,0,0,22,0,0,23,0,1,4,0,2,1.4884262,-2.5614243,-0.58273983,0.60114998,2.7521617,-2.67626,-0.53807992,0.69021559,2.6873527,-2.3028238,-0.41209546,0.74363589,3.017065,34.557762,8,0.25806451,12,54,3,31,4,9,0.29032257,39,0,20.802753,17.695536,13.126874,14.811191,13.952397,11.290951,6.8590608,8.8433371,3,0,0.78248984,16,0,-0.83392644,-0.38792884,0.072054833,2.7311764,-0.98144138,-0.28397706,0.14350049,2.7485435,-0.51460373,-0.21605732,0.19305076,3.0033548,23.658689,11.571428,6.7383409,19.804855,9.6217146,5.5753155,6.5709195,5,1,1,0,4.3099999,-6.0500898,11.89961,0,1,17,1,3,9,0,5.223,-5.223,2.3028705,-2.3028705,0.12264015,0.14317599,77.813095,46.919247,3.1459606,0,33.708286,14.708499,0,33.211121,136.54753,19.760618,0,0,40.700764,7.7675405,0.76613772,0.57445699,0.11699332,0.23386228,0.42554301,0.11686897,317.39758,237.98756,48.468304,96.885086,176.29509,48.416782,0.5,1,5.223,-5.223,0.12617269,0.12636416,0.60400707,0.50820035,0.21239011,0.3959929,0.49179968,0.1836028,250.22966,210.53857,87.98954,164.05299,203.74408,76.063454,8,0,3,0.12617269,0.12636416,1,4.0425,0,20.181332,54.482357,61.058369,31.458588,1.5507339,0,176.43184,18.868406,97.765099,11.62373,71.586647,3.1243138,31.346756,9.9434986,0,195.30025,52.73016,97.765099,74.68,0.3796615,5.9541965,3.7353783,9.4125872,414.28265,548.96686,27.133842,0,0,0,300.39304,38.092613,54.267685,429.561,2507,42,146,0.044510644,0.2122947,0.8,2,2,0 1328,S([C@H]1C[C@H](NC1)CNS(=O)(=O)N)C=1[C@@H]([C@H]2N(C=1C(O)=O)C(=O)[C@@H]2[C@H](O)C)C,Doripenem,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,57.415031,0,0,3,5,7,0,0,0,51,6,13,27,14,95.141457,1.8655188,0,0,15,0,0,24,0,4,6,0,2,1.6243459,-2.7330554,-0.52569008,0.58376265,2.8369136,-2.8606403,-0.54497772,0.57160747,2.772661,-2.4990897,-0.4000822,0.69088393,3.0908525,39.548969,7,0.24137931,0,53,3,29,6,7,0.24137931,50,0,20.093494,16.586895,9.5854216,9.8948231,12.508726,11.095251,4.8650441,5.121027,6,0,0.87993163,13,0,-0.85100347,-0.40050378,0.076170206,2.8644123,-1.3483542,-0.48365209,0.11038657,2.8423641,-0.54825413,-0.20679167,0.17920089,3.123455,21.702734,8.0246916,4.3022122,21.628622,7.9962063,4.2865114,6.4054418,10,6,1,1,-1.633,-1.55621,9.8419905,0,1,13,0,3,7,2,7.3239999,-7.3239999,2.5847499,-2.5847499,0.11942831,0.15136082,102.5924,42.438702,29.016981,0,33.597878,0,14.708499,27.44899,18.747677,63.35041,0,0,27.133842,15.671971,0.7568444,0.40659168,0.11423799,0.2431556,0.59340829,0.1289176,283.59515,152.35289,42.805813,91.11219,222.35446,48.306377,0.46153846,0.85714287,7.3239999,-7.3239999,0.21518296,0.13353358,0.35723284,0.29447201,0.28330436,0.64276719,0.70552796,0.3594628,133.85777,110.34083,106.15623,240.84958,264.36652,134.69336,7,0,3,0.21518296,0.13353358,1,-1.6030999,91.092407,64.300247,71.33519,62.264381,8.8215923,4.3074813,0,0,18.868406,98.871574,9.8528204,95.896118,28.509541,68.622566,21.516024,31.291433,18.868406,49.883404,105.27379,162.06,0.40063059,5.8579812,3.5268872,9.2094784,374.70734,477.89053,45.583443,0,0,28.210327,176.32848,41.356449,120.17711,420.51099,1918,41,148,0.0047731344,0.17085357,0.0,0,0,1 1329,S(c1ccccc1C(=O)NC)c1cc2[nH]nc(c2cc1)\C=C\c1ncccc1,Axitinib,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,58.824272,0,0,3,4,4,0,21,0,46,3,7,28,22,72.917702,1.5851675,0,0,22,0,0,18,0,4,1,0,1,1.2406962,-2.3312085,-0.62020814,0.64501572,2.2837396,-2.5382383,-0.51359367,0.70060384,2.43788,-2.0254846,-0.44119725,0.78774214,2.6191576,25.555725,5,0.16129032,22,49,2,31,3,6,0.19354838,25,0,19.346724,16.032974,12.505553,14.811191,13.741515,9.6226311,6.2647429,9.0075684,0,0,0.74773532,16,0,-0.84004116,-0.43858963,0.06843435,2.4731224,-1.1607162,-0.2643089,0.1721494,2.6275897,-0.48520193,-0.18550454,0.20085555,2.8053439,21.240376,10.346939,5.3890305,14.83703,7.1234736,3.6719244,3.7746856,5,2,1,0,4.8080001,-5.95397,11.426534,0,1,23,1,4,5,1,4.7649999,-4.7639999,1.9572649,-1.9572649,0.1291995,0.18138005,63.358505,77.75721,0,17.238026,0,12.949531,0,110.29414,56.52533,0,9.4210396,0,23.124851,0.13689101,0.90234429,0.53802395,0.062733002,0.097655699,0.46197605,0.034922704,334.59424,199.50224,23.261742,36.211273,171.30327,12.949531,0.5,1,4.7649999,-4.7639999,0.11416579,0.15323257,0.6783523,0.54564035,0.13097984,0.3216477,0.45435968,0.19066788,251.53677,202.32645,48.568047,119.26875,168.47908,70.700706,8,0,4,0.11416579,0.15323257,1,4.6391001,18.01075,38.707321,16.663008,0,32.561287,35.998657,0,198.3633,35.286369,32.21954,11.32149,23.862217,33.448536,37.775227,8.69907,4.7171016,193.64619,40.545151,65.11673,70.669998,0.39893496,5.9541965,3.7516701,9.2852774,370.80551,516.86603,19.249496,0,0,5.6825762,296.54645,12.949531,43.774151,386.479,2325,42,146,0.16654111,0.5872761,0.9,0,0,1 1330,S(c1n(cnc1[N+](=O)[O-])C)c1ncnc2nc[nH]c12,Azathioprine,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,0,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Rodgers Chen,Positive,1,32.711552,0,0,1,1,5,0,14,0,26,2,7,19,6,52.379139,2.0145822,0,0,9,0,0,7,0,7,2,0,1,1.6645358,-2.1904109,-0.54032129,0.64188665,2.3267589,-2.1389122,-0.48006645,0.69107044,2.4113948,-1.9584546,-0.34156439,0.87763941,2.5727165,19.10845,3,0.14285715,15,28,1,21,2,3,0.14285715,12,0,13.405413,10.456573,5.2320509,6.0080719,9.1647034,5.9584174,0.75,1,0,0,0.92871672,8,0,-0.82919872,-0.49748722,0.081541814,2.2821527,-0.81021786,-0.30038774,0.17920586,2.3607941,-0.49305633,-0.1790707,0.28820339,2.554122,13.959184,5.7800002,2.7412255,10.051,4.0788455,1.904129,2.1577094,9,1,1,0,1.03306,-4.5394402,6.674623,1,1,15,1,3,3,1,3.763,-3.7620001,2.2065444,-2.2065444,0.15669522,0.17765887,0,57.271774,49.408249,19.809576,29.91254,0,11.190562,19.760618,9.7106104,0,0,17.047728,0,34.06794,0.62841922,0.32471201,0.2059624,0.37158078,0.67528796,0.16561837,155.96083,80.586899,51.115669,92.218773,167.5927,41.103104,0.5,1,3.763,-3.7620001,0.25538135,0.16480595,0.41638735,0.36988187,0.22830786,0.58361268,0.63011813,0.35530481,103.33884,91.797134,56.661354,144.84076,156.38246,88.179398,4,1,3,0.25538135,0.16480595,1,1.505,0,76.126823,16.78553,50.935009,0,2.243813,0,54.216034,0,67.444649,6.5951099,7.0856161,69.041214,69.964348,0,6.187367,50.35659,0,65.11673,118.1,0.51875818,5.3923173,2.9087162,8.2176237,248.1796,298.54959,17.047728,0,0,0,81.738892,130.68373,28.41288,277.26801,676,28,102,0.10299715,0.1478868,0.0,0,0,1 1331,S1(=O)(=O)N(C)C(C(=O)Nc2ncccc2)=C(O)c2c1cccc2,Piroxicam,,,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,I ,0,Rodgers,0,1,Chen,7/8,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,44.476311,0,0,2,3,5,0,12,0,36,2,7,23,13,66.653336,1.8514816,0,0,15,0,0,13,0,3,4,0,1,1.7427109,-2.4912086,-0.53632766,0.61303866,2.5193129,-2.5812948,-0.46898884,0.69763392,2.4857218,-2.1658525,-0.40577465,0.74482667,2.8603559,25.605692,2,0.079999998,12,38,2,25,2,3,0.12,24,0,16.61252,12.909933,8.6188021,10.120955,10.925557,8.1064777,3.8660254,5.5580783,0,0,0.83837754,11,0,-0.78812927,-0.42855343,0.069858745,2.5360105,-0.99780315,-0.4516533,0.14140089,2.5559616,-0.48331794,-0.19278681,0.1767478,2.8290689,17.811199,7.0869246,3.3833141,13.44,5.2739224,2.4913495,3.0818052,7,2,1,0,0.95599997,-2.7158401,8.495553,0,1,17,1,3,2,0,5.3070002,-5.3080001,2.0756178,-2.0756178,0.14072503,0.17297255,51.902584,49.281158,13.399102,8.6190128,10.324173,17.134132,0,60.003403,36.764713,0,0,37.6991,13.566921,7.9044313,0.71745235,0.50860798,0.19298989,0.28254768,0.49139202,0.089557789,219.96997,155.93857,59.170452,86.628754,150.66017,27.458305,0.45454547,0.83333331,5.3070002,-5.3080001,0.27265877,0.12905049,0.53588331,0.48643184,0.19298989,0.46411666,0.51356816,0.27112678,164.30115,149.13937,59.170452,142.29758,157.45935,83.127129,6,0,3,0.27265877,0.12905049,1,1.581,0,89.745316,30.502958,25.385227,3.185575,37.20467,0,145.96008,0,2.3279202,8.3806295,72.033905,18.30409,26.935961,5.9423227,25.582098,140.71664,5.2587838,39.53793,99.599998,0.45137304,5.643856,3.159646,8.7710705,306.59872,395.23004,51.266022,0,0,5.6825762,186.40964,34.245701,70.515518,331.35199,1116,42,124,0.063037686,0.089327157,0.0,0,0,1 1332,S1(=O)(=O)N(C)C(C(=O)Nc2ncccc2)=C(O[C@H](OC(OCC)=O)C)c2c1cccc2,Ampiroxicam,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,61.016651,0,0,2,4,6,0,12,0,52,1,7,31,16,93.339264,1.7949859,0,0,20,0,0,21,0,3,7,0,1,1.7980598,-2.5060685,-0.52031851,0.59420758,2.5380075,-2.5872126,-0.43968341,0.68496132,2.511369,-2.2247767,-0.39820778,0.72247833,2.8665738,41.057346,6,0.18181819,12,54,3,33,3,9,0.27272728,39,0,22.595648,17.880169,12.403259,13.982763,14.751256,10.743904,5.1504827,6.842535,1,0,0.82556129,14,0,-0.788082,-0.39604554,0.06278044,2.6856184,-0.99782676,-0.39686412,0.12735049,2.7011604,-0.51997524,-0.18464661,0.15985422,2.9613807,25.619835,11.421457,6.1186266,20.59173,9.1091232,4.8522868,6.0507293,10,1,1,0,2.2809999,-4.1483102,11.300832,0,1,17,1,3,6,1,6.5669999,-6.5679998,2.8678129,-2.8678129,0.14254051,0.10955797,77.494904,68.570091,21.857622,19.773922,0,17.134132,20.958479,97.498756,36.764713,0,0,51.266022,18.574432,2.6406472,0.74435818,0.47798488,0.1675733,0.25564182,0.52201515,0.088068537,321.95999,206.74457,72.481102,110.57372,225.78915,38.092613,0.5,1,6.5669999,-6.5679998,0.22034414,0.10429355,0.55529773,0.37557772,0.1675733,0.4447023,0.62442225,0.27712899,240.18498,162.45003,72.481102,192.34874,270.08368,119.86764,7,0,3,0.22034414,0.10429355,1,2.5587001,0,99.54863,72.029121,20.926258,3.185575,37.20467,0,145.96008,0,92.842163,10.98315,128.89578,18.30409,1.5507339,14.468825,25.582098,140.71664,35.988361,106.18996,124.13,0.36097246,6.044394,3.4737117,9.6548901,432.53372,542.01672,67.3367,0,0,5.6825762,267.285,74.920197,73.019272,447.46799,2572,53,160,0.015386863,0.45197335,0.4,2,1,1 1333,S1(=O)(=O)N(C)C(C(=O)Nc2noc(c2)C)=C(O)c2c1cccc2,Isoxicam,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,43.518311,0,0,2,3,5,0,11,0,36,2,7,23,11,68.344086,1.8984468,0,0,14,0,0,13,0,3,5,0,1,1.7473273,-2.4903457,-0.52101594,0.60143805,2.5199137,-2.5810053,-0.46663341,0.68172944,2.4860876,-2.1655338,-0.36239773,0.73471618,2.86044,26.201691,2,0.079999998,11,38,2,25,2,3,0.12,25,0,16.775656,13.08613,8.3867512,9.5769854,10.819405,8.0236521,3.6547005,5.0436769,0,0,0.86823046,11,0,-0.79862165,-0.4287343,0.06573648,2.5367908,-0.9977507,-0.47035024,0.1400059,2.5522418,-0.48456362,-0.19244406,0.18494648,2.8238285,17.811199,6.7188368,3.2544379,13.962466,5.2045693,2.4982407,3.1595054,8,2,1,0,0.73100001,-2.9337201,8.2292624,0,1,16,1,3,2,0,4.802,-4.803,2.1372926,-2.1372926,0.1366642,0.16798115,60.207733,36.485001,10.667059,19.809576,10.324173,17.134132,0,54.241272,35.395069,0,0,32.016521,13.566921,13.80679,0.71398872,0.49077716,0.19558506,0.28601128,0.50922281,0.090426214,216.80571,149.02658,59.390236,86.848541,154.62767,27.458305,0.45454547,0.83333331,4.802,-4.803,0.30133277,0.14261919,0.51424927,0.4748596,0.21199486,0.48575071,0.5251404,0.27375585,156.15398,144.19313,64.373138,147.50026,159.46111,83.127129,6,0,3,0.30133277,0.14261919,1,1.48242,0,92.556381,30.502958,25.385227,8.6343956,46.938789,0,93.459351,0,35.653934,8.0809298,81.768028,21.115158,26.935961,11.391144,25.582098,88.215919,5.2587838,72.863945,112.74,0.45137304,5.643856,3.160224,8.7701368,303.65424,386.23386,56.468704,0,0,5.6825762,163.9016,48.606583,75.718201,335.34,1115,41,126,0.058115643,0.12599263,0.0,0,0,0 1334,S1(=O)(=O)N(C2=C(OC(=O)N(C2=O)c2ncccc2)c2c1cccc2)C,Droxicam,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,45.704723,0,0,2,3,5,0,12,0,36,0,5,25,13,67.699028,1.8805285,0,0,16,0,0,11,0,3,5,0,1,1.6348138,-2.5010638,-0.52987462,0.60293239,2.5469186,-2.6034598,-0.45543775,0.69736218,2.5015147,-2.1802855,-0.40248501,0.73892939,2.8779449,27.613277,1,0.035714287,12,39,3,28,2,1,0.035714287,24,0,17.76722,13.726429,9.1188021,10.698306,11.925557,8.6660633,3.8660254,5.5580783,0,0,0.87009662,11,0,-0.77164447,-0.45215225,0.064638861,2.6033902,-0.9990117,-0.44964004,0.14201757,2.6083598,-0.48324192,-0.19144006,0.16208114,2.8920233,18.367348,6.8664141,2.9266818,13.634188,5.02879,2.1218324,2.7425387,8,0,1,0,1.41,-3.9345,8.8418732,0,1,22,1,4,1,0,5.2670002,-5.2680001,2.108989,-2.108989,0.18052305,0.12677963,51.902584,40.822639,21.857622,0,0,17.134132,19.199511,60.003403,36.764713,0,0,51.266022,16.070677,0,0.67091006,0.52093244,0.21375284,0.32908994,0.47906756,0.1153371,211.35095,164.10481,67.3367,103.67034,150.91649,36.333645,0.45454547,0.83333331,5.2670002,-5.2680001,0.27472946,0.13003038,0.52155566,0.49934918,0.21375284,0.47844431,0.50065082,0.26469147,164.30115,157.30562,67.3367,150.72015,157.71567,83.383453,6,0,4,0.27472946,0.13003038,1,1.5677,3.1243138,79.051201,41.502846,0,3.185575,37.20467,0,145.96008,0,26.190136,8.6514797,106.89601,18.30409,4.6750479,5.9423227,7.5713482,140.71664,12.57542,39.53793,96.879997,0.43513325,5.8073549,3.110177,9.0302677,315.0213,410.6969,64.832939,0,0,0,186.40964,55.948971,64.832939,357.34601,1298,51,142,0.061252177,0.37752467,0.0,0,1,1 1335,S1C(CN=C1C(N)C(CC)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(C(CC)C)C(=O)NC1CCCCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCN)C(CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(O)=O)CC(=O)N,Bacitracin,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,-1,0,Chen,0/5,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Negative,0,219.27168,0,0,3,5,21,0,11,0,203,20,41,100,51,334.93677,1.6499348,0,0,66,0,0,103,0,17,16,0,1,1.7368408,-2.7063348,-0.52161032,0.46584463,2.7076981,-2.8914826,-0.49619022,0.39392918,2.6954825,-2.4538288,-0.32250783,0.62585908,2.9634006,136.87231,31,0.30097088,11,206,15,103,6,35,0.33980581,180,0,74.33683,58.968105,42.506977,44.730228,47.386906,34.986427,21.746527,23.581285,15,15,0.76435828,34,0,-0.84590536,-0.39442119,0.070423052,3.4027839,-1.3705708,-0.39575335,0.054200001,3.3221416,-0.53333724,-0.22728926,0.18506369,3.6325476,92.383827,49.210495,33.403419,72.878578,38.723202,26.240044,28.220919,33,20,0,3,-0.77600002,-11.483,37.389729,0,1,41,0,3,49,4,22.948,-22.948,11.526402,-11.526402,0.022734685,0.032079905,327.19568,148.96117,70.832054,120.66618,176.04272,29.416998,0,76.310059,257.12048,0,0,5.6825762,195.61946,37.13113,0.69280314,0.39575934,0.16500811,0.30719689,0.60424066,0.14218877,1001.0856,571.86371,238.43318,443.89288,873.11481,205.45972,0.5,1,22.948,-22.948,0.028717099,0.043141015,0.50944078,0.22715876,0.18322518,0.49055925,0.77284127,0.30733407,736.13092,328.2395,264.75644,708.8476,1116.739,444.09113,17,0,4,0.028717099,0.043141015,1,-1.67766,296.80981,96.503769,397.43417,106.08919,23.585506,54.522339,0,122.21581,245.28928,298.82767,36.930519,334.07101,33.57106,283.31741,52.519932,98.691559,405.24188,135.03697,298.82767,530.87,0.14479625,7.6865005,4.7757688,13.046456,1444.9785,1861.3248,168.48563,0,0,80.250824,748.01807,218.2775,349.85428,1422.719,64280,154,484,0.01301153,0.98673779,0.6,2,3,0 1336,S1C(Cc2ccc(OCC3(CCCCC3)C)cc2)C(=O)NC1=O,Ciglitizone,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,53.422237,0,0,2,3,3,0,6,0,46,1,4,23,17,70.228386,1.5267041,0,0,18,0,0,23,0,1,3,0,1,1.3549315,-2.835109,-0.53589082,0.44405371,2.7847753,-2.7378542,-0.49043193,0.56794405,2.9050219,-2.5848799,-0.31488866,0.65399241,3.0350945,31.915762,5,0.2,6,48,2,25,4,5,0.2,40,0,16.286245,14.285989,11.336499,12.164926,11.039425,9.1530313,6.4325042,7.3434834,1,1,0.74778944,14,0,-0.79405445,-0.43013325,0.036151253,2.7376049,-1.1742927,-0.32645765,0.16445385,2.8445075,-0.52952063,-0.21433938,0.12757537,2.9791458,17.811199,7.9200001,4.9886622,15.414256,6.8066549,4.2648511,4.5617185,4,1,1,0,4.461,-5.6029902,9.3196926,0,1,17,1,3,7,0,3.1070001,-3.108,1.7562594,-1.7562594,0.16341504,0.19595954,63.980789,53.898525,0,8.6190128,12.949531,14.925592,0,52.822289,89.12204,0,0,0,27.270733,2.503756,0.82321072,0.52659577,0.091306947,0.17678927,0.4734042,0.085482322,268.44266,171.71883,29.774488,57.649612,154.37346,27.875124,0.5,1,3.1070001,-3.108,0.24814934,0.18339768,0.68839633,0.30900231,0.15190518,0.31160367,0.69099772,0.15969849,224.48073,100.76326,49.535107,101.61155,225.32901,52.076439,7,0,3,0.24814934,0.18339768,1,3.9298699,29.010639,8.8827257,26.638172,20.926258,3.185575,18.868406,0,70.572739,94.342026,94.651199,9.1751699,47.724434,10.999887,18.01075,11.204958,0,183.78317,29.808985,65.545555,55.400002,0.45137304,5.643856,3.5832717,8.6993017,326.09229,445.91696,29.637598,0,0,5.6825762,244.16415,27.875124,35.320175,333.452,1405,31,120,0.078601241,0.13779043,0.5,0,0,1 1337,S1C(Cc2ccc(OCC3(Oc4c(CC3)c(C)c(O)c(C)c4C)C)cc2)C(=O)NC1=O,Troglitazone,,,,,,,,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,7/7,Zhu LiuR Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,68.25341,0,0,3,4,5,0,12,0,58,2,7,31,23,89.732193,1.5471069,0,0,24,0,0,27,0,1,5,0,1,1.2297525,-2.6887202,-0.53278911,0.454505,2.6916497,-2.7355003,-0.48313418,0.56665021,2.705518,-2.4496074,-0.2980234,0.66529304,2.9286263,38.20459,5,0.14705883,12,61,2,34,4,5,0.14705883,47,0,22.336134,19.02013,15.215178,16.507708,14.665323,11.284886,7.9325042,9.630229,2,2,0.76119196,17,0,-0.78332829,-0.43233308,-0.018597109,2.8331776,-1.1742927,-0.35436288,0.10644215,2.931843,-0.52233136,-0.2031118,0.12757953,3.091584,24.134949,9.7001152,5.2394743,20.024067,7.9951344,4.2977848,5.1643581,6,2,1,0,4.941,-5.9038801,12.075562,0,1,22,1,4,6,0,4.5770001,-4.579,2.3741152,-2.3741152,0.12088681,0.1513359,76.776947,70.815567,0,8.6190128,23.273705,14.925592,0,136.64716,44.270424,0,0,0,27.270733,12.775052,0.81162751,0.53196222,0.096408941,0.18837252,0.46803781,0.091963574,337.12912,220.96336,40.045784,78.245079,194.41083,38.199295,0.47058824,0.8888889,4.5770001,-4.579,0.16845095,0.12448133,0.70579052,0.28858009,0.14398199,0.29420945,0.71141994,0.15022747,293.16718,119.86871,59.806404,122.20702,295.50546,62.400612,9,0,4,0.16845095,0.12448133,0.48387095,4.3741999,65.395752,8.8827257,26.638172,20.926258,15.927875,37.736813,0,70.572739,18.868406,205.1161,12.02315,47.724434,47.385002,18.01075,34.434113,0,127.17796,29.808985,165.52361,84.860001,0.36875206,6.0874629,3.8667383,9.5686636,415.37418,580.07446,32.141354,0,0,5.6825762,310.71521,27.875124,51.39085,441.548,3093,53,170,0.040612679,0.51596361,0.8,3,2,1 1338,S1C(Cc2ccc(OCCN(C)c3ncccc3)cc2)C(=O)NC1=O,Rosiglitazone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,4/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins,Positive,1,52.955067,0,0,2,3,4,0,12,0,44,1,5,25,16,74.935944,1.7030896,0,0,18,0,0,19,0,3,3,0,1,1.2771747,-2.5398157,-0.56078017,0.61251926,2.567132,-2.664923,-0.5087626,0.70794332,2.5137765,-2.257374,-0.39724946,0.77162588,2.871413,30.842934,7,0.25925925,12,46,2,27,5,7,0.25925925,32,0,17.648054,14.661389,10.817472,12.242276,12.114194,8.8499002,4.6605191,6.1910715,1,1,0.77455795,16,0,-0.81894654,-0.41899627,0.057094388,2.4995322,-1.1742924,-0.38486394,0.15855636,2.5634079,-0.50243503,-0.20615131,0.16616081,2.7833571,19.753086,9.7962961,6,15.188295,7.4440603,4.5190597,4.5225034,6,1,1,0,2.6210001,-4.00172,9.8805227,0,1,17,1,3,7,0,5.0149999,-5.0159998,2.0763395,-2.0763395,0.13822363,0.16539651,59.795944,70.960068,11.190562,8.6190128,12.949531,14.925592,0,83.168159,56.52533,0,0,5.6825762,27.270733,2.503756,0.8208887,0.4953475,0.10027698,0.17911129,0.5046525,0.07883431,290.25906,175.15056,35.457066,63.332188,178.4407,27.875124,0.5,1,5.0149999,-5.0159998,0.15373878,0.1670654,0.56187916,0.40501723,0.15616247,0.43812084,0.5949828,0.28195837,198.67557,143.21056,55.217682,154.9157,210.38071,99.698013,8,0,3,0.15373878,0.1670654,1,2.49087,32.134953,25.668255,26.638172,39.365837,3.185575,51.765594,0,140.71664,0,63.653107,9.8066702,47.724434,27.785418,21.135065,11.204958,2.3279202,159.58505,48.248562,65.11673,71.529999,0.42433795,5.7548876,3.7898879,8.9313192,353.59128,461.46835,35.320175,0,0,5.6825762,257.63718,39.065685,41.00275,357.43399,1883,33,126,0.06712082,0.51828969,0.4,0,0,1 1339,S1C(Cc2ccc(OCCc3ncc(cc3)CC)cc2)C(=O)NC1=O,Pioglitazone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,0,1,Chen,4/6,Zhu LiuR LiuZ_SIDER LiuZ_OBrien Ekins Chen,Positive,1,54.28186,0,0,3,4,4,0,12,0,45,1,5,25,18,73.229317,1.6273181,0,0,19,0,0,20,0,2,3,0,1,1.2598614,-2.4523716,-0.55276859,0.52582431,2.5670238,-2.5248406,-0.50617623,0.642506,2.5149839,-2.1980155,-0.33861125,0.71167821,2.8713324,29.956141,7,0.25925925,12,47,2,27,3,7,0.25925925,33,0,17.648054,14.843932,11.447229,12.819627,12.135362,9.1877489,5.9854164,7.5311713,1,1,0.76164544,17,0,-0.78728658,-0.42597246,0.051604953,2.4955559,-1.1742924,-0.37071022,0.16912751,2.5750849,-0.51385838,-0.21487316,0.14940003,2.7753751,19.753086,9.7962961,6,15.538566,7.6238685,4.6319475,4.7385592,5,1,1,0,3.2939999,-4.6266899,10.042962,0,1,17,1,3,7,0,4.171,-4.1719999,1.9166383,-1.9166383,0.14974093,0.1796484,70.535255,66.694687,0,8.6190128,12.949531,14.925592,0,58.584419,75.27301,0,0,0,32.953308,2.503756,0.81537879,0.49357277,0.10336175,0.18462119,0.50642723,0.081259444,279.70636,169.31448,35.457066,63.332188,173.72408,27.875124,0.47058824,0.8888889,4.171,-4.1719999,0.18484776,0.14860977,0.68722433,0.38819012,0.1609664,0.3127757,0.61180985,0.15180929,235.74445,133.16418,55.217682,107.29412,209.87437,52.076439,9,0,3,0.18484776,0.14860977,1,3.1595099,29.010639,25.668255,26.638172,20.926258,9.1278973,56.605217,0,123.07346,0,94.651199,9.7878704,47.724434,27.785418,18.01075,17.14728,0,179.67868,29.808985,65.545555,68.290001,0.42433795,5.7548876,3.8409948,8.9235954,343.03857,467.99463,35.320175,0,0,5.6825762,257.56326,27.875124,41.00275,356.44598,1917,33,126,0.12984122,0.34063551,0.1,0,0,1 1340,S1C2N(C(=O)C2(OC)NC(=O)CSCC#N)C(C(O)=O)=C(C1)CSc1nnnn1C,Cefmetazole ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,58.145481,0,0,2,4,9,0,5,0,47,3,12,30,12,96.959435,2.0629668,0,0,15,0,0,17,0,7,5,0,3,1.6376344,-2.6944189,-0.48680156,0.38212797,2.7786853,-2.9227378,-0.4233658,0.37827387,2.6311047,-2.43011,-0.22659037,0.62218344,3.0355372,35.494518,9,0.28125,5,49,4,32,5,11,0.34375,39,1,21.88854,18.3435,9.405777,10.076985,14.351408,11.608268,2.4528887,2.9687619,2,2,0.92909819,16,0,-0.80223554,-0.48302984,-0.0052105356,2.662328,-1.1660284,-0.42695498,0.085400134,2.6105406,-0.53213298,-0.20251046,0.22503603,2.9412856,24.638672,10.744802,5.0101776,21.52813,9.3426189,4.3413334,6.7043033,12,2,1,1,-0.87300003,-4.4067001,11.169359,0,1,14,0,3,10,2,6.7290001,-6.7290001,3.0227234,-3.0227234,0.10187516,0.11489828,107.97957,67.246574,11.821573,8.6190128,36.440327,12.949531,14.708499,28.527546,19.760618,48.942276,17.742489,0,40.700764,10.408187,0.7294631,0.39000368,0.12001718,0.27053687,0.60999632,0.1505197,310.63965,166.08188,51.108952,115.20731,259.76508,64.098358,0.5,1,6.7290001,-6.7290001,0.10491901,0.097339869,0.19687787,0.35910171,0.35910171,0.8031221,0.64089829,0.44402042,83.839844,152.92238,152.92238,342.00711,272.92459,189.08475,8,0,3,0.10491901,0.097339869,0.43333334,-0.36911601,18.01075,72.90789,84.933662,141.98059,0,42.019268,0,0,0,129.55582,10.83805,82.58654,85.704216,44.089058,24.891197,0,0,87.197289,164.93968,163.33,0.37005648,6,3.6889224,9.516923,425.84695,507.52765,83.120132,0,0,5.6825762,217.56168,74.073692,115.93655,471.543,2591,48,156,0.099773176,0.29526183,0.2,0,0,0 1341,S1C2N(C(=O)C2NC(=O)C(N)C=2CC=CCC=2)C(C(O)=O)=C(C1)C,Cephradine,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/4,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,50.237068,0,0,3,5,5,0,0,0,43,4,9,24,14,75.863876,1.7642761,0,0,16,0,0,19,0,3,4,0,1,1.5841708,-2.6919012,-0.56372333,0.60716492,2.7362123,-2.9095044,-0.48938569,0.53984332,2.6264699,-2.406162,-0.4125081,0.73962796,3.018944,27.904934,4,0.15384616,0,45,6,26,3,5,0.1923077,39,0,17.430357,14.006689,9.5854216,10.438793,11.413591,8.7397509,4.7532187,5.8020949,3,3,0.81510007,12,0,-0.82521063,-0.4364433,0.06903974,2.6408219,-1.363713,-0.39627507,0.12009358,2.6081865,-0.52954191,-0.22834019,0.21798317,2.9129136,18.781065,7.7091413,3.6183696,15.343278,6.2391725,2.9086878,3.9887233,7,4,1,0,-0.47999999,-2.5228601,8.9863405,0,1,15,1,3,4,0,6.2620001,-6.2620001,2.5935872,-2.5935872,0.11871679,0.13132556,49.065849,25.592316,35.351521,8.6190128,23.273705,12.949531,14.708499,40.567383,36.764713,19.760618,0,0,40.700764,14.555551,0.67013073,0.47326669,0.17165172,0.3298693,0.52673328,0.15821758,215.72141,152.34903,55.256313,106.18805,169.56042,50.931732,0.5,1,6.2620001,-6.2620001,0.11274353,0.15809645,0.27780488,0.3609671,0.3609671,0.72219515,0.6390329,0.36122802,89.428017,116.19872,116.19872,232.48145,205.71074,116.28271,6,0,3,0.11274353,0.15809645,1,0.3486,50.90794,21.387344,81.897713,42.61879,0,9.1278973,0,52.929554,37.736813,65.545555,8.9791899,71.586647,3.1243138,43.395977,19.438963,32.897186,90.666367,35.496597,65.545555,112.73,0.43739632,5.7004399,3.3900189,8.8684988,321.90945,428.67249,27.133842,0,0,5.6825762,179.18744,40.607563,77.692749,349.41098,1383,39,128,0.05236027,0.13393889,0.0,0,0,0 1342,S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(O)=O)=C(C1)C,Cefadroxil,,,,,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,49.705482,0,0,3,5,6,0,6,0,42,5,11,25,14,76.625938,1.824427,0,0,16,0,0,17,0,3,5,0,1,1.5682645,-2.6902122,-0.60587215,0.64513403,2.7353396,-2.8977118,-0.5557009,0.62303197,2.6263168,-2.4045298,-0.44290727,0.78926039,3.0180736,25.718519,4,0.14814815,6,44,4,27,3,5,0.18518518,34,0,18.3006,14.11704,9.248559,10.309036,11.807438,8.5844183,4.3742795,5.6185918,3,3,0.8425687,13,0,-0.82509035,-0.44155777,0.09281753,2.6050718,-1.337459,-0.404378,0.13488308,2.5834644,-0.52949601,-0.23435509,0.22154671,2.881062,19.753086,7.9349999,3.8399999,15.726164,6.2533803,3.0031774,3.9336672,8,5,1,0,-0.029999999,-2.6814499,9.1089172,0,1,15,1,3,4,0,6.3979998,-6.3979998,2.8283119,-2.8283119,0.10886435,0.12722513,32.004307,38.316223,35.351521,8.6190128,33.597878,12.949531,14.708499,47.674564,24.509808,19.760618,0,0,40.700764,22.323092,0.62398243,0.46886969,0.19068332,0.3760176,0.53113031,0.18533427,206.23605,154.96884,63.023853,124.27976,175.54697,61.255905,0.46153846,0.85714287,6.3979998,-6.3979998,0.11034698,0.15473585,0.41244179,0.41214719,0.25715265,0.58755821,0.58785278,0.33040556,136.31854,136.22116,84.993011,194.19728,194.29465,109.20426,7,0,3,0.11034698,0.15473585,1,0.24600001,76.293167,21.387344,77.915749,42.61879,3.185575,5.9423227,0,70.572739,3.9819686,70.788986,9.0505695,71.586647,28.509541,43.395977,24.68239,32.897186,70.572739,35.496597,65.545555,132.96001,0.42433795,5.7548876,3.475621,8.980792,330.51581,431.293,27.133842,0,0,5.6825762,171.83746,40.607563,91.259666,363.39398,1570,41,134,0.019530738,0.059955128,0.0,0,0,1 1343,S1C2N(C(=O)C2NC(=O)C(OC=O)c2ccccc2)C(C(O)=O)=C(C1)CSc1nnnn1C,Cefamandole naftate ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,62.654274,0,0,2,4,8,0,11,0,51,3,11,33,16,100.50487,1.9706837,0,0,19,0,0,18,0,6,6,0,2,1.3531088,-2.688309,-0.55416799,0.597718,2.7377789,-2.8939135,-0.50307226,0.58678329,2.624433,-2.403194,-0.40175396,0.73781061,3.0210931,34.605724,8,0.22222222,11,54,5,36,3,10,0.27777779,38,0,23.534805,18.784378,11.110366,12.430357,15.917923,11.65028,4.3171492,5.6329932,3,3,0.88953036,16,0,-0.82386523,-0.42184454,0.069762148,2.6667488,-1.1645991,-0.4126077,0.12613539,2.6451972,-0.52896333,-0.22085136,0.20409808,2.9482231,26.074074,11.823145,5.7131519,20.707855,9.3182373,4.477695,5.8472943,12,2,1,1,0.26800001,-4.9112,12.043391,0,1,20,0,4,8,2,7.0679998,-7.0679998,3.2474654,-3.2474654,0.094824217,0.10460953,74.451141,34.123089,19.23292,13.523942,23.490797,50.653927,14.708499,30.736086,81.035141,29.181658,0,0,56.771439,7.9044313,0.64771801,0.47182786,0.14840278,0.35228199,0.52817214,0.20387921,282.28397,205.62875,64.675873,153.5291,230.18431,88.853218,0.5,1,7.0679998,-7.0679998,0.099886812,0.092671193,0.34782869,0.44163257,0.29596677,0.65217131,0.55836743,0.35620451,151.58829,192.46925,128.98619,284.22476,243.34381,155.23859,8,0,4,0.099886812,0.092671193,1,0.40979999,18.01075,72.90789,134.98093,59.852356,3.185575,6.6354017,0,88.215919,6.4686494,97.336273,11.59325,106.44875,54.644863,44.089058,21.925644,0,88.215919,52.73016,119.53934,156.61,0.3512581,6.1699252,3.7949367,9.792429,435.81305,551.43817,76.440811,0,0,5.6825762,222.98259,84.586395,109.25723,490.521,3414,52,174,0.038551684,0.33886504,0.4,0,0,0 1344,S1C2N(C(=O)C2NC(=O)CSc2ccncc2)C(C(O)=O)=C(C1)COC(=O)C,Cefapirin ,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,I ,0,Rodgers,,,,0/4,Zhu LiuZ_Pfizer Ekins Rodgers,Negative,0,55.16748,0,0,2,4,6,0,6,0,45,3,9,28,15,85.894989,1.9087776,0,0,17,0,0,17,0,3,6,0,2,1.4984307,-2.6876061,-0.54583657,0.54690909,2.7365766,-2.8969009,-0.50698084,0.602422,2.6134143,-2.4031973,-0.3450613,0.78055465,3.0189357,32.85252,7,0.23333333,6,47,5,30,3,9,0.30000001,36,0,20.258783,16.417793,10.085422,11.1459,13.379918,10.271604,3.9266856,4.9519253,2,2,0.87837648,16,0,-0.82454795,-0.43940508,0.079378776,2.5866489,-1.1655388,-0.42963094,0.13011259,2.5412033,-0.52908105,-0.2206632,0.23941408,2.866802,22.68,10.346939,5.5867767,18.880589,8.551857,4.5939527,5.7665749,9,2,1,0,0.029999999,-3.5499101,10.457627,0,1,15,1,3,7,1,6.3839998,-6.3839998,2.9068022,-2.9068022,0.10595405,0.11747629,96.95919,59.751755,14.967534,8.6190128,23.273705,27.65803,14.708499,26.718348,0,39.521236,0,0,59.95026,10.408187,0.64448112,0.35708565,0.18392646,0.35551888,0.64291435,0.17159241,246.53708,136.59804,70.358444,135.99867,245.93773,65.640236,0.5,1,6.3839998,-6.3839998,0.11058898,0.10260025,0.3963401,0.35708565,0.29301372,0.60365993,0.64291435,0.31064618,151.61426,136.59804,112.08822,230.92149,245.93773,118.83327,8,0,3,0.11058898,0.10260025,1,0.4754,18.01075,45.918339,112.77785,80.77861,0,7.4930563,0,69.71508,0,97.765099,10.12805,106.44875,19.909843,44.946712,12.271419,0,69.71508,81.401886,97.765099,125.9,0.38983503,5.9068904,3.7355752,9.2974367,382.53577,482.10535,46.383339,0,0,5.6825762,227.24113,57.819817,79.199753,423.47,2292,41,144,0.012353062,0.065611281,0.2,0,0,0 1345,S1C2N(C(=O)C2NC(=O)\C(=N\OC)\c2occc2)C(C(OC(OC(=O)C(OC)(C)C)C)=O)=C(C1)COC(=O)N,Cefuroxime pivoxetil ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,75.272202,0,0,2,4,7,0,5,0,67,2,9,39,15,121.72636,1.8168114,0,0,23,0,0,28,0,4,11,0,1,1.6850598,-2.6847816,-0.51867974,0.41724679,2.737061,-2.8939819,-0.44512036,0.44521782,2.6135626,-2.4019837,-0.30609342,0.61452478,3.0180087,51.155796,11,0.2682927,5,69,7,41,5,15,0.36585367,57,0,28.905048,22.565569,14.878315,15.963737,18.405121,12.477404,5.1118073,6.0907702,3,3,0.85394716,17,0,-0.83653855,-0.40635741,-0.013793617,2.7433629,-1.3703226,-0.36709467,0.054200001,2.6791325,-0.52976322,-0.20049678,0.11851664,2.9985445,33.501488,14.944556,8.3062916,27.15844,12.044568,6.6664929,8.3874788,15,3,0,2,0.19973999,-5.83603,13.578959,0,1,15,0,3,11,3,8.592,-8.592,4.5645957,-4.5645957,0.078515984,0.10102573,82.594276,113.90385,19.23292,52.170017,0,40.607563,33.908009,82.96138,0,30.64588,0,13.566921,67.681313,11.795523,0.69482934,0.37636712,0.16945772,0.30517063,0.62363285,0.13571291,381.50833,206.65102,93.043755,167.55933,342.41663,74.515572,0.47058824,0.8888889,8.592,-8.592,0.090782121,0.093109868,0.40259236,0.30763578,0.22929446,0.59740764,0.69236422,0.36811316,221.05045,168.91287,125.89817,328.01721,380.15479,202.11903,9,1,3,0.090782121,0.093109868,1,0.2368,50.90794,39.206192,165.52278,38.159824,5.4488211,105.61726,0,55.192799,0,156.0598,13.25731,184.03674,22.524176,18.01075,26.246742,32.897186,55.192799,74.241699,202.96532,198.28999,0.30278754,6.3575521,3.9064891,10.299311,549.06763,665.80231,81.223625,0,0,23.425066,275.04611,142.358,104.64869,568.56,5315,61,200,0.35819298,0.78328848,0.7,1,1,0 1346,S1C2N(C(=O)C2NC(=O)\C(=N\OC)\c2occc2)C(C(OC(OC(=O)C)C)=O)=C(C1)COC(=O)N,Cefuroxime axetil ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,65.189445,0,0,2,4,6,0,5,0,57,2,8,35,12,106.70939,1.8720946,0,0,20,0,0,22,0,4,10,0,1,1.6816547,-2.6847155,-0.54983735,0.4863238,2.7369618,-2.8939662,-0.46716106,0.50465226,2.6134074,-2.4017179,-0.3466157,0.66768348,3.017977,42.680553,9,0.24324325,5,59,7,37,3,13,0.35135135,47,0,25.697941,19.65732,12.378315,13.463737,16.633137,11.11503,4.3618073,5.3794456,3,3,0.87733442,15,0,-0.83653766,-0.4260698,0.023050427,2.6833267,-1.3703219,-0.37887332,0.085734211,2.6160672,-0.52971047,-0.20260575,0.21051842,2.947926,29.554419,13.693048,7.5294118,23.356699,10.742221,5.8754368,7.1686521,14,3,0,2,-0.213,-5.04633,12.028625,0,1,15,0,3,9,2,8.0319996,-8.0319996,4.1499386,-4.1499386,0.086361215,0.1111201,63.548141,101.1077,19.23292,52.170017,0,40.607563,33.908009,45.466026,0,30.64588,0,13.566921,67.681313,9.2917662,0.65413558,0.34920943,0.18972133,0.34586439,0.65079057,0.15614307,312.17068,166.6519,90.540001,165.05557,310.57434,74.515572,0.46666667,0.875,8.0319996,-8.0319996,0.097111553,0.099601597,0.37028652,0.34870067,0.25856587,0.62971348,0.65129936,0.3711476,176.71045,166.4091,123.39442,300.51581,310.81714,177.12138,8,1,3,0.097111553,0.099601597,1,-0.1683,50.90794,39.206192,154.52289,38.159824,5.4488211,70.233398,0,55.192799,0,122.73379,11.71591,173.03685,22.524176,18.01075,26.246742,32.897186,55.192799,74.241699,134.25543,189.06,0.32906306,6.2094536,3.7618723,9.9880238,477.22626,581.85339,78.719864,0,0,23.425066,209.97922,142.358,102.14493,510.47998,3907,52,178,0.16638857,0.69214249,0.4,0,0,0 1347,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(C(O)=O)c1ccccc1,Carbenicillin,,,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,51.834274,0,0,3,5,6,0,6,0,44,5,11,26,14,78.159698,1.7763568,0,0,17,0,0,18,0,2,6,0,1,1.6719244,-2.6446187,-0.54276305,0.5641247,2.8506131,-2.9002562,-0.51740003,0.59041977,2.7545471,-2.3908796,-0.36788672,0.76099563,3.131305,28.429726,5,0.17857143,6,46,4,28,4,6,0.21428572,36,0,19.223249,14.895532,10.196153,11.231687,12.147572,8.8379364,4.9760675,6.1051717,4,4,0.84440643,12,0,-0.83761287,-0.42914298,0.074255437,2.728411,-1.1647658,-0.42472994,0.11614056,2.673748,-0.53657252,-0.22796018,0.1979862,2.9906173,20.727041,7.7879934,3.8058028,16.571701,6.1673641,2.993264,3.9309123,8,3,1,0,0.98699999,-3.3500099,9.4027786,0,1,14,1,3,5,0,6.1599998,-6.1609998,2.929776,-2.929776,0.096859455,0.11647943,25.592316,38.388474,11.413943,8.6190128,33.597878,42.366531,0,39.703896,61.274521,19.760618,0,0,54.267685,15.671971,0.58391213,0.54377574,0.19945328,0.41608787,0.45622423,0.2166346,204.75278,190.67868,69.939651,145.90407,159.97815,75.964409,0.5,1,6.1599998,-6.1609998,0.10698052,0.10631391,0.47042915,0.43684685,0.25580642,0.52957082,0.56315315,0.2737644,164.9592,153.18333,89.700272,185.69763,197.47351,95.99736,6,0,3,0.10698052,0.10631391,1,0.48649999,18.01075,29.132809,105.75993,50.770454,3.185575,0,4.4107962,88.215919,0,98.871574,9.2478304,95.448868,3.1243138,68.781204,17.907436,0,88.215919,26.008495,98.871574,124.01,0.41210872,5.8073549,3.3754606,9.1182146,350.65683,448.13138,27.133842,0,0,5.6825762,184.11179,55.316059,87.084099,378.405,1651,43,142,0.090344369,0.04914856,0.0,0,0,0 1348,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(C(Oc1cc2CCCc2cc1)=O)c1ccccc1,Carbenicillin indanyl sodium,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,73.008621,0,0,2,4,5,0,12,0,61,3,8,35,23,99.842339,1.6367596,0,0,26,0,0,26,0,2,6,0,1,1.2503523,-2.6446548,-0.54790705,0.57570314,2.8506398,-2.9003444,-0.52089381,0.61315542,2.7545526,-2.390903,-0.38699153,0.78230745,3.1313212,39.091381,6,0.15384616,12,65,4,39,4,8,0.20512821,49,0,24.905048,20.209936,15.549523,17.206377,16.66954,12.467719,8.4212084,10.387995,4,4,0.7917701,15,0,-0.83762002,-0.44356769,0.06533622,2.8282619,-1.1647995,-0.37626809,0.13755806,2.8180592,-0.53657228,-0.21605732,0.19305076,3.0931871,26.60092,10.636599,5.1778703,21.002699,8.3362894,4.0364223,5.0024161,8,2,1,0,3.55,-6.85569,13.138799,0,1,24,0,5,6,2,6.48,-6.4809999,3.1748474,-3.1748474,0.08938273,0.10748815,51.184631,59.64315,11.413943,8.6190128,23.273705,42.366531,0,94.734718,73.529427,19.760618,0,0,56.771439,7.9044313,0.70989394,0.56255507,0.14397961,0.29010606,0.43744496,0.14612645,318.8855,252.70064,64.675873,130.3161,196.50098,65.640236,0.46666667,0.875,6.48,-6.4809999,0.10169753,0.10106465,0.6213066,0.42097208,0.18797015,0.3786934,0.57902789,0.19072324,279.09192,189.10133,84.436485,170.10968,260.10028,85.673187,8,0,5,0.10169753,0.10106465,1,2.49614,29.010639,29.132809,105.75993,25.385227,9.5567245,37.736813,4.4107962,141.14548,18.868406,104.115,12.89445,95.448868,14.124202,43.395977,29.522015,0,197.75069,26.008495,98.871574,113.01,0.34185782,6.2854023,3.7146027,9.9861412,449.2016,624.63586,40.700764,0,0,5.6825762,291.83835,57.819817,73.517181,494.56799,3780,58,196,0.024812896,0.44233668,0.8,4,3,0 1349,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccc(O)cc1,Amoxicillin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,0,Ekins,I ,0,Rodgers,0,1,Chen,4/7,Zhu Fourches LiuR LiuZ_SIDER Ekins Rodgers Chen,Positive,1,51.039066,0,0,3,5,6,0,6,0,44,5,11,25,14,79.139839,1.7986327,0,0,16,0,0,19,0,3,5,0,1,1.5916789,-2.6470633,-0.59024209,0.5913434,2.8502831,-2.9028697,-0.53223735,0.58717239,2.7545812,-2.3916981,-0.40178555,0.77776319,3.1312523,27.904934,4,0.14814815,6,46,3,27,4,5,0.18518518,37,0,18.516144,14.487283,9.6188021,10.52458,11.630734,8.5891542,4.5980763,5.588335,4,4,0.83580607,13,0,-0.83787316,-0.41189206,0.077028014,2.7184322,-1.3374593,-0.38887709,0.12106962,2.6746969,-0.53670621,-0.23358952,0.20857169,2.9833126,19.753086,7.197279,3.575254,16.276581,5.8798504,2.9020607,3.8281543,8,5,1,0,0.43399999,-2.74755,9.1197863,0,1,14,1,3,4,0,6.3130002,-6.3130002,2.8777559,-2.8777559,0.098610349,0.12503922,25.592316,42.581608,31.79793,8.6190128,33.597878,27.65803,0,64.213699,24.509808,19.760618,0,0,40.700764,22.323092,0.63592201,0.50243324,0.18462861,0.36407802,0.49756673,0.17944941,217.075,171.50798,63.023853,124.27976,169.84677,61.255905,0.46153846,0.85714287,6.3130002,-6.3130002,0.10438777,0.15681927,0.45963159,0.39259049,0.24251741,0.54036838,0.60740954,0.297851,156.89743,134.01263,82.78447,184.45732,207.34213,101.67285,7,0,3,0.10438777,0.15681927,1,0.1192,76.293167,21.387344,81.897713,25.385227,3.185575,0,0,70.572739,3.9819686,104.115,9.0805702,71.586647,28.509541,43.395977,22.722036,32.897186,70.572739,18.263031,98.871574,132.96001,0.42433795,5.7548876,3.4556727,8.9810524,341.35477,437.1947,27.133842,0,0,5.6825762,181.25282,40.607563,91.259666,365.41,1551,41,138,0.025392106,0.022769317,0.0,0,0,1 1350,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1,Ampicillin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,0,Ekins,,,,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Negative,0,50.237068,0,0,3,5,5,0,6,0,43,4,9,24,14,75.863876,1.7642761,0,0,16,0,0,19,0,3,4,0,1,1.6102319,-2.6470807,-0.54784775,0.57525408,2.8502812,-2.9028728,-0.52071583,0.61211538,2.7545767,-2.3916967,-0.38592258,0.78138417,3.1312518,27.904934,4,0.15384616,6,45,3,26,4,5,0.1923077,36,0,17.645901,14.117419,9.6961527,10.654336,11.236888,8.4548645,4.6873927,5.7718382,4,4,0.81510007,12,0,-0.8378787,-0.39713991,0.066387057,2.7133555,-1.3374565,-0.34196746,0.1380565,2.664741,-0.53670627,-0.21605732,0.19305076,2.9787538,18.781065,6.9575,3.3599999,15.343278,5.6308532,2.7009931,3.5998228,7,4,1,0,0.74199998,-3.1094999,8.9930696,0,1,14,1,3,4,0,5.9310002,-5.9310002,2.6443181,-2.6443181,0.10731558,0.12880948,25.592316,38.388474,31.79793,8.6190128,23.273705,27.65803,0,39.703896,61.274521,19.760618,0,0,40.700764,14.555551,0.67950469,0.53118676,0.16677384,0.32049531,0.46881327,0.15372147,225.13676,175.99535,55.256313,106.18805,155.32947,50.931732,0.5,1,5.9310002,-5.9310002,0.11111111,0.16691957,0.4978776,0.41801876,0.22641507,0.5021224,0.58198124,0.27570733,164.9592,138.49998,75.01693,166.3656,192.82483,91.348679,6,0,3,0.11111111,0.16691957,1,0.4136,50.90794,21.387344,81.897713,25.385227,3.185575,0,0,88.215919,3.9819686,98.871574,8.9140902,71.586647,3.1243138,43.395977,17.478609,32.897186,88.215919,18.263031,98.871574,112.73,0.43739632,5.7004399,3.3678892,8.8689899,331.3248,428.67249,27.133842,0,0,5.6825762,188.6028,40.607563,77.692749,349.41098,1365,39,132,0.019093804,0.039305888,0.0,0,0,0 1351,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1,Piperacillin,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,I ,0,Rodgers,,,,3/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,72.497414,0,0,3,5,7,0,6,0,63,4,11,36,18,112.88362,1.7918035,0,0,23,0,0,27,0,5,7,0,1,1.4427253,-2.6510794,-0.54527158,0.54172027,2.8505356,-2.9029088,-0.51830703,0.5592882,2.7546284,-2.3929963,-0.34815297,0.72779161,3.1313672,44.804588,7,0.17948718,6,66,6,39,4,9,0.23076923,54,0,26.361078,20.780561,14.317472,15.507708,16.97327,12.349189,6.1444993,7.3122783,4,4,0.82580346,16,0,-0.84246141,-0.40644881,0.067459866,2.8518455,-1.1656165,-0.37771371,0.093689732,2.7854123,-0.5366776,-0.22142634,0.19431172,3.110733,28.994083,11.623096,5.6734085,22.361601,8.8935966,4.3170614,5.5243073,12,3,0,2,-0.083999999,-4.2558799,12.957481,0,1,20,0,4,6,2,8.4610004,-8.4610004,4.0490227,-4.0490227,0.080625355,0.084018759,86.496223,55.45002,14.559904,17.238026,23.273705,27.65803,43.339603,58.451572,61.274521,19.760618,0,13.566921,67.834602,8.0413227,0.63031286,0.46067378,0.17998539,0.36968711,0.53932625,0.18970174,313.23087,228.92955,89.442848,183.71419,268.0155,94.271339,0.5,1,8.4610004,-8.4610004,0.081550643,0.086278215,0.44692135,0.34749621,0.21974957,0.55307865,0.65250379,0.33332908,222.09535,172.68652,109.20347,274.8497,324.25854,165.64624,8,0,4,0.081550643,0.086278215,1,-0.14480001,36.0215,42.983498,129.62215,80.703964,3.185575,0,0,88.215919,3.9819686,156.0598,12.74522,143.17329,9.372942,61.406727,17.478609,0,88.215919,88.929291,132.19759,156.42999,0.3281796,6.2854023,3.7434754,10.070228,496.94507,626.73871,67.834602,0,0,11.365152,278.90976,83.947166,106.3336,517.56299,4075,63,196,0.035685915,0.086357288,0.7,0,0,1 1352,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCN(S(=O)(=O)C)C1=O)c1ccccc1,Mezlocillin Sodium,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,3/4,Zhu LiuZ_Pfizer Ekins Rodgers,Positive,1,71.345825,0,0,3,5,8,0,6,0,61,4,12,36,17,115.83027,1.8988569,0,0,21,0,0,25,0,5,8,0,2,1.4448576,-2.6505117,-0.54780608,0.52593559,2.8501949,-2.9021833,-0.52025104,0.60798544,2.7546291,-2.3920782,-0.37242383,0.72829396,3.1313782,48.136173,7,0.17948718,6,64,5,39,4,9,0.23076923,53,0,26.576622,21.206448,13.110366,14.22325,16.735907,13.644197,5.1873927,6.2718382,4,4,0.87687832,15,0,-0.87691122,-0.41426408,0.059671357,2.8346272,-1.1656176,-0.44924167,0.13799652,2.7818954,-0.53667819,-0.21605732,0.19305076,3.1085548,28.994083,10.873421,5.6734085,24.059433,8.9723072,4.6630821,5.9963508,13,3,0,2,-0.22400001,-3.82041,12.81713,0,1,19,0,4,5,2,9.2609997,-9.2609997,4.0364561,-4.0364561,0.07030338,0.10639626,87.862709,63.345772,41.650642,8.6190128,61.437984,37.763638,0,39.703896,61.274521,19.760618,0,0,40.700764,35.175163,0.64794004,0.39536908,0.15257739,0.35205993,0.60463089,0.19948256,322.21716,196.61496,75.875923,175.07755,300.67975,99.201622,0.46666667,0.875,9.2609997,-9.2609997,0.14393695,0.078825183,0.43342638,0.38435182,0.256695,0.56657362,0.61564821,0.30987862,215.54065,191.13612,127.65307,281.75409,306.1586,154.10101,8,0,4,0.14393695,0.078825183,1,-0.1383,36.0215,83.861816,88.53846,62.264381,3.185575,31.691174,0,88.215919,3.9819686,146.59601,12.7137,167.48277,7.7671885,61.406727,17.478609,0,88.215919,64.802101,137.20349,173.5,0.3281796,6.2854023,3.7329631,10.070024,497.29471,615.35333,86.28421,0,0,11.365152,260.58633,85.594254,124.7832,539.58997,4071,61,200,0.043813601,0.12170032,0.4,0,1,1 1353,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NC(=O)N1CCNC1=O)c1ccccc1,Azlocillin,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/3,Fourches LiuZ_Pfizer Ekins,Negative,0,63.748238,0,0,3,5,6,0,6,0,55,5,11,32,16,100.37489,1.8249979,0,0,20,0,0,23,0,5,6,0,1,1.4390101,-2.6473722,-0.54790366,0.57474518,2.8505378,-2.902184,-0.52073056,0.6574561,2.7546287,-2.3920782,-0.3857851,0.7513569,3.1313696,38.153763,6,0.17142858,6,58,5,35,4,8,0.22857143,47,0,23.206377,18.217993,12.110366,13.22325,15.113898,10.935449,5.1873927,6.2718382,4,4,0.83808863,13,0,-0.83768159,-0.41475239,0.079466581,2.8069868,-1.1679392,-0.44855648,0.1458836,2.7488303,-0.53667754,-0.22351468,0.19305076,3.069375,25.103674,9.9323606,4.8977294,19.296854,7.5658407,3.7069268,4.5624042,11,4,1,1,0.021,-3.70331,11.460505,0,1,19,0,4,5,2,7.961,-7.961,3.7176323,-3.7176323,0.088077411,0.091508202,51.976967,55.45002,14.559904,25.857038,23.273705,27.65803,34.881084,39.703896,61.274521,19.760618,0,27.133842,40.700764,8.1782131,0.62401855,0.45712808,0.17660618,0.37598142,0.54287195,0.19937524,268.58295,196.75185,76.012817,161.82564,233.65674,85.81282,0.46153846,0.85714287,7.961,-7.961,0.08667253,0.091697022,0.42290223,0.37001234,0.22251748,0.57709777,0.62998766,0.35458031,182.02075,159.2565,95.773438,248.38785,271.1521,152.61441,7,0,4,0.08667253,0.091697022,1,0.18970001,54.032253,34.17157,81.897713,62.264381,3.185575,0,0,88.215919,3.9819686,146.59601,11.35899,119.31108,6.2486277,79.41748,17.478609,0,88.215919,64.802101,98.871574,148.14999,0.3597711,6.129283,3.5686481,9.7334881,430.4086,550.65656,54.267685,0,0,17.047728,229.20181,75.488647,98.449257,461.49899,2922,52,176,0.042843305,0.071535386,0.2,2,0,0 1354,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C1(N)CCCCC1,Cyclacillin ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,51.144238,0,0,3,5,5,0,0,0,46,4,9,23,13,78.683678,1.7105148,0,0,15,0,0,23,0,3,4,0,1,1.6734289,-2.7881651,-0.50128633,0.51993722,2.8548255,-2.9367712,-0.5156644,0.49665058,2.8313036,-2.5387933,-0.31800368,0.62478864,3.1343181,32.27776,3,0.12,0,48,3,25,4,4,0.16,45,0,16.991199,14.188852,9.7675848,9.9996357,10.672156,8.8792791,5.1564655,5.2844572,3,3,0.80917943,11,0,-0.83820343,-0.39704508,0.063185751,2.839644,-1.3637329,-0.35024637,0.071476713,2.8001986,-0.53801453,-0.21575841,0.19747944,3.0861325,17.811199,6.0637498,2.909091,16.09799,5.4540882,2.6070566,3.8173852,7,4,1,0,0.87800002,-2.8127401,8.5905342,0,1,14,1,3,5,0,5.0370002,-5.0370002,2.5330167,-2.5330167,0.11203105,0.13448747,68.246178,12.796158,28.65197,8.6190128,23.273705,27.65803,0,54.89798,26.103939,19.760618,0,0,40.700764,14.555551,0.67353266,0.47966853,0.16988148,0.32646737,0.5203315,0.15658587,219.07585,156.01886,55.256313,106.18805,169.24506,50.931732,0.45454547,0.83333331,5.0370002,-5.0370002,0.13083184,0.19654556,0.49819317,0.23063405,0.23063405,0.50180686,0.76936597,0.27117279,162.04425,75.01693,75.01693,163.21965,250.24698,88.202713,6,0,3,0.13083184,0.19654556,1,0.27970001,50.90794,21.387344,81.897713,25.385227,0,0,0,0,94.342026,98.871574,8.5662899,71.586647,3.1243138,43.395977,10.311065,32.897186,94.342026,18.263031,98.871574,112.73,0.45137304,5.643856,3.2411358,8.7549887,325.26392,421.94843,27.133842,0,0,5.6825762,179.6947,40.607563,77.692749,341.43201,1167,39,130,0.08429233,0.024735309,0.0,0,0,0 1355,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)COc1ccccc1,Penicillin V,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,49.272274,0,0,2,4,5,0,6,0,42,3,8,24,14,73.809044,1.7573581,0,0,16,0,0,18,0,2,5,0,1,1.499467,-2.6438482,-0.56516862,0.55705512,2.8500392,-2.9030209,-0.52633989,0.5705595,2.7542188,-2.3903692,-0.35679653,0.77620828,3.1308334,29.387726,5,0.1923077,6,44,3,26,4,6,0.23076923,35,0,17.482763,14.078074,9.8259087,10.784093,11.309367,8.3905334,4.4635959,5.5134201,3,3,0.82511395,13,0,-0.83746415,-0.40264198,0.068377458,2.6686285,-1.1654931,-0.40922949,0.11747658,2.6129377,-0.53665566,-0.2160821,0.19288003,2.9310961,18.781065,7.3188691,3.7588758,15.343278,5.923317,3.0216362,3.7867959,7,2,1,0,1.321,-3.4949601,8.8970613,0,1,14,1,3,5,0,5.1589999,-5.1599998,2.5867052,-2.5867052,0.10970578,0.13154374,25.592316,51.112381,26.365236,8.6190128,23.273705,27.65803,0,62.005161,36.764713,19.760618,0,0,40.700764,10.408187,0.69288915,0.51056218,0.15382209,0.30711085,0.48943785,0.15328874,230.21944,169.63945,51.108952,102.04069,162.62068,50.931732,0.46153846,0.85714287,5.1589999,-5.1599998,0.12773794,0.12693799,0.52812409,0.39771277,0.21329543,0.47187594,0.60228723,0.25858048,175.47456,132.14409,70.869568,156.78555,200.11603,85.915985,7,0,3,0.12773794,0.12693799,1,0.69709998,29.010639,21.387344,81.897713,46.311485,0,0,0,88.215919,0,104.115,8.7596502,71.586647,14.124202,43.395977,15.554493,0,88.215919,39.189289,98.871574,95.940002,0.43739632,5.7004399,3.4974284,8.8472347,332.26013,424.66254,29.637598,0,0,5.6825762,210.2117,40.607563,62.454014,350.39499,1461,36,130,0.031556636,0.10433618,0.0,0,0,0 1356,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1,Benzylpenicillin,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/5,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,48.470276,0,0,2,3,4,0,6,0,41,3,7,23,14,70.600983,1.7219752,0,0,16,0,0,18,0,2,4,0,1,1.5629148,-2.6451666,-0.53786004,0.56246662,2.849803,-2.9002864,-0.5059132,0.59086215,2.7543797,-2.390523,-0.36646411,0.75979799,3.1309264,27.471725,4,0.16,6,43,3,25,4,5,0.2,34,0,16.775656,13.669826,9.8259087,10.784093,10.809367,8.2512875,4.8171492,5.9216685,3,3,0.80771756,12,0,-0.83771187,-0.39484292,0.068661794,2.6858878,-1.1649739,-0.4045226,0.11614167,2.6368763,-0.53661817,-0.21419701,0.19228721,2.951407,17.811199,6.7188368,3.3833141,14.414984,5.3819623,2.6890168,3.3730826,6,2,1,0,1.625,-3.47961,8.7237349,0,1,14,1,3,4,0,4.9400001,-4.941,2.3510556,-2.3510556,0.12070175,0.14543043,34.123089,42.824402,11.413943,8.6190128,23.273705,27.65803,0,39.703896,61.274521,19.760618,0,0,40.700764,7.9044313,0.68625712,0.53377718,0.15320477,0.31374285,0.46622282,0.16053808,217.71948,169.34422,48.605194,99.536926,147.91219,50.931732,0.5,1,4.9400001,-4.941,0.13340081,0.13256426,0.53340006,0.41559088,0.21549073,0.46659991,0.58440912,0.25110921,169.22459,131.84888,68.365814,148.03181,185.40753,79.666,6,0,3,0.13340081,0.13256426,1,0.86076999,18.01075,21.387344,81.897713,25.385227,3.185575,18.868406,0,88.215919,0,98.871574,8.5805502,71.586647,3.1243138,43.395977,13.49664,0,107.08433,18.263031,98.871574,86.709999,0.45137304,5.643856,3.3737557,8.7356215,317.25641,414.00116,27.133842,0,0,5.6825762,197.71175,40.607563,59.95026,334.396,1247,35,126,0.061410204,0.094157167,0.0,0,0,0 1357,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c(OC)cccc1OC,Methicillin Sodium,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,53.167858,0,0,2,4,6,0,6,0,46,3,9,26,15,80.648643,1.7532314,0,0,17,0,0,20,0,2,6,0,1,1.6979371,-2.6404355,-0.52691597,0.52588117,2.8493166,-2.8948829,-0.50992775,0.55880505,2.7543046,-2.3875673,-0.31975856,0.71046603,3.1303353,33.490139,5,0.17857143,6,48,3,28,4,6,0.21428572,39,0,19.223249,15.624516,10.964102,11.817472,12.223581,8.8522587,4.1933756,5.1051717,3,3,0.82744628,11,0,-0.83735144,-0.39676031,0.03577058,2.7187569,-1.1641091,-0.39558226,0.13170692,2.6920786,-0.53648877,-0.20953204,0.15384406,2.9853904,20.727041,7.7879934,3.5603333,17.214386,6.4173212,2.9172068,4.2488556,8,2,1,0,1.4450001,-3.5188999,9.5260973,0,1,14,1,3,5,0,5.2210002,-5.223,2.8148558,-2.8148558,0.10081387,0.12329814,75.587631,70.310211,11.413943,8.6190128,10.324173,40.607563,0,62.005161,12.254904,19.760618,0,0,40.700764,12.911943,0.71318078,0.40503442,0.14708726,0.28681922,0.59496558,0.13973197,259.95148,147.63339,53.612705,104.54444,216.86253,50.931732,0.45454547,0.83333331,5.2210002,-5.223,0.12622103,0.12540686,0.46684361,0.30216533,0.20130081,0.53315639,0.69783467,0.33185557,170.1626,110.13804,73.373322,194.33333,254.35788,120.96001,6,0,3,0.12622103,0.12540686,1,0.94910002,40.010525,21.387344,58.035496,25.385227,27.047791,70.767738,0,52.929554,0,109.35843,9.4528999,71.586647,25.12409,43.395977,23.983496,0,52.929554,18.263031,169.63931,105.17,0.41210872,5.8073549,3.3317902,9.1213856,364.49591,459.75311,32.141354,0,0,5.6825762,238.52016,40.607563,64.957771,380.42099,1630,45,142,0.05799707,0.05938432,0.3,0,0,1 1358,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c(noc1C)-c1ccccc1,Oxacillin sodium,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,56.319065,0,0,2,4,5,0,11,0,47,3,8,28,16,83.2799,1.7719128,0,0,19,0,0,19,0,3,5,0,1,1.429294,-2.6399999,-0.54112047,0.55676085,2.8493941,-2.89501,-0.49885616,0.62515217,2.7542486,-2.3874607,-0.36760634,0.75477052,3.1303563,30.480932,4,0.12903225,11,50,3,31,4,5,0.16129032,36,0,20.214813,16.31818,11.618802,12.809036,13.220051,9.6544857,5.6100426,7.0158553,3,3,0.82520938,13,0,-0.83720326,-0.39394969,0.062964782,2.7307556,-1.1640183,-0.37752271,0.14036624,2.7015927,-0.53652018,-0.21356797,0.20271412,2.9975905,21.240376,7.921875,3.6548443,16.749725,6.1885357,2.8360844,3.7020097,8,2,1,0,1.96,-4.7730598,10.337147,0,1,19,1,4,4,0,5.3520002,-5.3520002,2.7299259,-2.7299259,0.10395027,0.13134059,40.597015,34.123089,28.780554,8.6190128,10.324173,40.607563,0,56.243034,72.159782,19.760618,0,0,40.700764,13.80679,0.71169585,0.5541662,0.14904079,0.28830415,0.4458338,0.13926338,260.28311,202.67099,54.507553,105.43929,163.05141,50.931732,0.46153846,0.85714287,5.3520002,-5.3520002,0.13378176,0.12238415,0.57094419,0.42954716,0.21669735,0.42905581,0.57045287,0.21235846,208.80707,157.09502,79.251076,156.91531,208.62738,77.664238,7,0,4,0.13378176,0.12238415,1,1.8953201,18.01075,40.98394,58.035496,25.385227,32.496613,9.7341213,0,94.158241,0,132.19759,10.1659,81.32077,22.720911,43.395977,18.945461,5.9423227,88.215919,18.263031,132.19759,112.74,0.39893496,5.9541965,3.4780707,9.3277025,365.72238,486.47409,38.019104,0,0,5.6825762,220.21979,54.968441,70.835518,401.44299,2026,47,158,0.11845427,0.2080844,0.4,0,0,1 1359,S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c2c(ccc1OCC)cccc2,Nafcillin,,,,,0,1,LiuR_2015,,,,,,,,,0,Ekins,NA ,,Rodgers,,,,1/3,Zhu LiuR Ekins Rodgers(NA),Negative,0,60.739445,0,0,2,4,5,0,10,0,51,3,8,29,19,85.337891,1.6732919,0,0,21,0,0,22,0,2,5,0,1,1.4733344,-2.6405051,-0.54182732,0.54896694,2.8492444,-2.8948786,-0.49140045,0.59715271,2.7542753,-2.3874791,-0.35066429,0.75146347,3.1303337,33.760555,5,0.15625,11,54,3,32,4,6,0.1875,40,0,20.921921,17.155424,12.903259,14.22325,13.758056,10.321437,6.3944993,7.9621086,3,3,0.79538453,12,0,-0.83733547,-0.39992511,0.062280871,2.7718496,-1.1640599,-0.35752785,0.14209326,2.7809761,-0.53650367,-0.20891032,0.19431013,3.051085,22.203125,8.5014582,3.8628571,17.743092,6.7359939,3.0414608,4.1212883,7,2,1,0,3.052,-5.6736102,10.984967,0,1,19,1,4,5,0,5.309,-5.3099999,2.7192063,-2.7192063,0.10436005,0.12657516,38.388474,72.537598,11.413943,8.6190128,10.324173,40.607563,0,72.915016,61.274521,19.760618,0,0,40.700764,10.408187,0.73629481,0.52993715,0.13208158,0.26370519,0.47006285,0.1316236,284.90918,205.0591,51.108952,102.04069,181.89076,50.931732,0.5,1,5.309,-5.3099999,0.12412884,0.12335216,0.59481686,0.37317234,0.18314922,0.40518311,0.62682766,0.22203389,230.16432,144.39899,70.869568,156.78555,242.55087,85.915985,6,0,4,0.12412884,0.12335216,1,2.4837999,29.010639,21.387344,58.035496,46.311485,27.047791,0,0,111.00504,0,137.44101,11.01,71.586647,14.124202,43.395977,18.740068,5.1459289,105.85911,39.189289,132.19759,95.940002,0.38828552,6,3.4332933,9.4425163,386.94986,521.10895,29.637598,0,0,5.6825762,262.05426,40.607563,62.454014,414.48199,2173,51,162,0.18177707,0.2062908,0.4,1,1,0 1360,S1C2N(C=CC1)C(=O)C2,Cephem,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,20.029551,1,1,0,0,1,0,0,0,16,0,1,9,6,28.838741,1.8024213,0,0,6,0,0,7,0,1,1,0,1,1.959077,-2.656018,-0.5971126,0.64886737,2.6624498,-2.7183175,-0.52683365,0.62886363,2.6447866,-2.3588059,-0.45096639,0.7933594,2.9630551,12.870449,0,0,0,17,2,10,2,0,0,15,0,6.2675848,5.7264709,3.6462643,3.9831276,4.3770099,4.0206442,1.5033833,1.8164966,1,1,0.83923215,5,0,-0.84620672,-0.39296317,0.083863482,2.137269,-0.9873392,-0.33459455,0.12034139,2.1826386,-0.53491449,-0.21340422,0.20567682,2.4400668,5.7600002,2,0.79778391,5.294703,1.8169471,0.71658123,1.0689106,2,0,1,0,-0.026000001,-0.98189998,3.7144475,0,1,9,1,2,0,0,1.74,-1.74,0.76762092,-0.76762092,0.30103394,0.39873293,44.484833,26.619493,0,0,12.949531,0,0,0,12.254904,19.760618,0,0,13.566921,0,0.79545504,0.3516179,0.10465372,0.20454496,0.64838213,0.099891238,103.11985,45.582443,13.566921,26.516451,84.053856,12.949531,0.40000001,0.66666669,1.74,-1.74,0.33160919,0.3275862,0.42661607,0.48079401,0.3516179,0.57338393,0.51920599,0.22176602,55.304932,62.328358,45.582443,74.331367,67.307945,28.748928,3,0,2,0.33160919,0.3275862,1,0.8053,0,8.3830976,26.209345,17.233564,0,0,0,34.85754,18.868406,32.21954,3.6849999,23.862217,3.1243138,0,2.3471277,0,53.725948,22.492348,32.21954,20.309999,0.80634952,4.321928,2.0374763,6.0111661,129.63631,168.24188,13.566921,0,0,0,98.137283,12.949531,13.566921,141.194,82,9,48,0.090631112,0.0059554996,0.0,0,0,0 1361,S1CC(OC1CO)N1C=C(F)C(=NC1=O)N,Emtricitabine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,29.910931,0,0,1,1,4,0,0,0,26,2,6,16,7,55.482376,2.1339376,0,0,8,0,1,10,0,3,3,0,1,1.9447614,-2.4617057,-0.56883669,0.59417433,2.6466069,-2.6170466,-0.5275166,0.56736737,2.587584,-2.2161677,-0.40290219,0.74309391,2.9243753,19.92907,2,0.11764706,0,27,3,17,4,2,0.11764706,24,0,11.706742,8.9844618,4.6462646,5.0080719,7.6133924,5.5849357,1.3551717,1.5580782,2,2,0.93815446,9,0,-0.837053,-0.43125239,0.13365878,2.3618736,-1.3703717,-0.40212283,0.17957985,2.3321807,-0.51998746,-0.21670437,0.23367903,2.6276424,12.456747,5.1041665,2.6514049,10.695778,4.3348746,2.23333,2.8978033,6,3,1,0,-0.51999998,-1.7393399,5.551867,0,1,11,1,2,3,0,4.441,-4.441,2.122031,-2.122031,0.16608618,0.18453808,19.208147,53.024139,16.27693,37.449432,10.324173,0,17.440542,0,0,19.760618,5.6825762,25.475557,0,16.922417,0.68333071,0.30619144,0.19135721,0.31666932,0.69380856,0.12531209,151.40184,67.841164,42.397972,70.162689,153.72336,27.764715,0.44444445,0.80000001,4.441,-4.441,0.18937176,0.19139834,0.30480105,0.38177177,0.25244352,0.69519895,0.61822826,0.44275543,67.533096,84.587082,55.932529,154.03143,136.97745,98.0989,5,1,2,0.18937176,0.19139834,1,-0.0020000001,58.282413,10.28219,21.873518,38.159824,0,25.906548,0,17.214357,0,71.04187,5.6254201,34.862103,60.255184,0,19.994648,32.897186,17.214357,45.317699,32.21954,88.150002,0.56510133,5.0874629,2.8623741,7.6977053,221.56453,263.54935,21.753254,0,0,17.742489,111.26722,41.580635,53.062664,247.25,433,23,82,0.024542581,0.023642544,0.0,0,0,0 1362,S1CC(OC1CO)N1C=CC(=NC1=O)N,Lamivudine,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,severe hepatotoxic,0,LiuZ_OBrien,0,Ekins,A ,1,Rodgers,1,1,Chen,7/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,30.020723,0,0,1,1,4,0,0,0,26,2,6,15,6,50.647911,1.9479965,0,0,8,0,0,11,0,3,3,0,1,1.8893464,-2.4682431,-0.55609787,0.61437082,2.6449602,-2.6178224,-0.55758387,0.55744964,2.5873544,-2.2161791,-0.40326372,0.74265057,2.9243722,19.819277,2,0.125,0,27,3,16,4,2,0.125,24,0,10.836499,8.6838474,4.7236147,5.1378284,7.2027087,5.4792871,1.4385051,1.7247449,2,2,0.88039076,9,0,-0.84333575,-0.42449659,0.13390584,2.353559,-1.3703718,-0.41360712,0.14377537,2.3265629,-0.51998782,-0.21734917,0.23367642,2.6275752,11.484375,4.8884296,2.5714285,9.8809643,4.1573491,2.1661696,2.7385747,6,3,1,0,-0.75199997,-1.3501,5.4889779,0,1,11,1,2,3,0,4.427,-4.427,1.9332347,-1.9332347,0.18221983,0.20255974,35.954063,40.54361,27.467493,17.238026,10.324173,0,17.440542,12.254904,0,19.760618,5.6825762,13.566921,0,16.922417,0.73174018,0.31400302,0.14040335,0.26825982,0.68599695,0.12785646,158.90129,68.187431,30.489336,58.254051,148.96791,27.764715,0.44444445,0.80000001,4.427,-4.427,0.18997063,0.19200361,0.2906855,0.39111793,0.25756922,0.70931453,0.60888207,0.4517453,63.123909,84.93335,55.932529,154.03143,132.22198,98.0989,5,1,2,0.18997063,0.19200361,1,-0.2992,58.282413,10.28219,21.873518,38.159824,0,16.78553,0,34.85754,0,56.081757,5.6203198,34.862103,45.295071,0,10.873631,32.897186,34.85754,45.317699,32.21954,88.150002,0.59002918,5,2.837183,7.4991851,217.15533,260.4071,21.753254,0,0,17.742489,106.14623,41.580635,53.062664,229.25999,369,20,76,0.077943273,0.040315922,0.0,0,0,1 1363,S1CC2NC(=O)NC2C1CCCCC(O)=O,Biotin,,,,,,,,,,,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,3/4,Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,35.774689,0,0,1,2,3,0,0,0,32,4,7,16,9,56.025833,1.7508073,0,0,10,0,0,16,0,2,3,0,1,1.6681775,-2.6552372,-0.56723887,0.47724497,2.7993562,-2.7453942,-0.50611699,0.58416593,2.7743397,-2.4077229,-0.37608021,0.57578272,3.0907273,23.007313,5,0.29411766,0,33,2,17,6,5,0.29411766,31,0,11.543606,9.7560396,6.2675848,6.4222851,7.6647038,6.6190543,3.3367167,3.3914115,3,3,0.82474017,10,0,-0.81797802,-0.42959669,0.085881397,2.6226852,-1.1968493,-0.35970429,0.18659322,2.6259639,-0.52727962,-0.23450725,0.18808737,2.8814197,12.456747,5.5576558,3.25,11.413912,5.0608687,2.9457302,3.6102693,5,3,1,0,0.31900001,-1.37696,6.1724005,0,1,9,1,2,5,0,3.71,-3.71,1.7969966,-1.7969966,0.17628632,0.18514922,66.928947,14.822693,0,17.238026,10.324173,14.708499,17.440542,17.402626,8.701313,0,19.760618,13.566921,13.566921,8.0413227,0.65102261,0.36421922,0.15808877,0.34897739,0.63578081,0.19088861,144.85422,81.039719,35.175163,77.648376,141.46288,42.473213,0.5,1,3.71,-3.71,0.18598382,0.1967655,0.40563694,0.2468995,0.2468995,0.59436309,0.75310051,0.34746358,90.255272,54.935783,54.935783,132.24733,167.56682,77.311546,5,0,2,0.18598382,0.1967655,1,0.79680002,36.0215,12.57542,34.602108,42.61879,0,0,0,0,75.473625,56.081757,6.15942,47.724434,0,61.406727,10.739892,0,75.473625,29.808985,32.21954,78.43,0.56510133,5.0874629,3.1278281,7.6465812,222.50259,296.2327,13.566921,0,0,11.365152,118.36285,32.14904,52.065914,244.315,500,18,80,0.067673288,0.038273375,0.0,0,0,1 1364,S1CCC(c2cc(ccc12)C#Cc1ncc(cc1)C(OCC)=O)(C)C,Tazarotene,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,56.566654,0,0,2,3,2,0,12,0,46,0,2,25,21,67.606522,1.4697069,0,0,21,0,0,21,0,1,2,0,1,1.4005988,-2.6993473,-0.5009045,0.5341512,2.6583602,-2.618082,-0.42565745,0.62173414,2.7587132,-2.4273679,-0.28526798,0.74376386,2.9456666,29.431347,4,0.14814815,12,48,1,27,4,5,0.18518518,34,1,17.863596,15.573877,13.085422,14.742276,11.992332,9.40518,6.7480526,8.690237,0,0,0.72084039,15,0,-0.78536171,-0.38040522,-0.028496014,2.6011457,-0.83169407,-0.25416234,0.067704111,2.7284145,-0.52095234,-0.1433659,0.14632881,2.8918412,19.753086,8.792244,5.0416665,15.600932,6.8712206,3.909024,4.2878976,3,0,1,0,5.3249998,-6.0957799,10.361251,0,1,18,1,3,5,0,2.9920001,-2.9920001,1.4708524,-1.4708524,0.20074907,0.21189809,78.589073,51.282921,6.6995511,0,0,14.708499,0,117.41792,53.303848,19.760618,0,5.6825762,13.566921,2.503756,0.89969689,0.58384174,0.059841305,0.10030311,0.41615823,0.040461801,327.05392,212.23564,21.753254,36.461754,151.28004,14.708499,0.46666667,0.875,2.9920001,-2.9920001,0.2118984,0.20721926,0.75640506,0.37581301,0.11420105,0.24359496,0.62418699,0.12939392,274.96509,136.61392,41.51387,88.550591,226.90176,47.03672,8,0,3,0.2118984,0.20721926,0.60000002,4.4315081,0,24.530994,10.999887,72.22097,36.17569,1.5507339,0,105.43027,18.868406,132.19759,10.09835,34.862103,16.78553,1.5507339,46.374619,0,124.29868,45.905289,132.19759,39.189999,0.42433795,5.7548876,3.6628418,8.9445419,363.51569,487.58365,19.249496,0,0,0,312.10623,17.212255,19.249496,351.47,1736,39,130,0.44104448,0.18710904,0.8,1,0,0 1365,S1CCN2C[C@@H](N=C12)c1ccccc1,Levamisole,0,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,A ,1,Rodgers,,,,2/3,Zhu Fourches Rodgers,Positive,1,32.461517,1,1,0,0,1,0,6,0,26,0,1,14,11,39.138134,1.5053129,0,0,11,0,0,12,0,2,0,0,1,1.5977321,-2.5126796,-0.60366809,0.65812874,2.633317,-2.5962408,-0.49636453,0.76320654,2.6311495,-2.246577,-0.46180621,0.80744159,2.9525256,18.698484,1,0.0625,6,28,1,16,2,1,0.0625,21,0,9.3804693,8.7045937,6.585422,7.388905,6.932653,5.9238729,3.1076071,4.0580783,1,0,0.74844658,8,0,-0.86165386,-0.3814995,0.072493128,2.4223385,-0.97498566,-0.2682969,0.15577753,2.4986567,-0.51274949,-0.19999109,0.19107588,2.7250261,9.2421875,3.8677685,1.76,7.7669067,3.2032864,1.4414062,1.7771162,2,0,1,0,2.322,-2.86531,5.9301748,0,1,15,1,3,1,0,2.7479999,-2.7490001,1.0048137,-1.0048137,0.16037855,0.34600016,54.123569,37.269047,0,13.166624,0,0,0,2.2085397,81.035141,0,0,0,5.6825762,0,0.97063047,0.45960164,0.02936952,0.02936952,0.54039836,0,187.80292,88.926254,5.6825762,5.6825762,104.55924,0,0.5,1,2.7479999,-2.7490001,0.23326056,0.2866497,0.59264231,0.45960164,0.13149923,0.40735769,0.54039836,0.27585846,114.66769,88.926254,25.443193,78.817802,104.55924,53.374611,4,0,3,0.23326056,0.2866497,1,2.2416,0,3.8173931,0,54.11272,3.185575,16.78553,0,88.215919,3.9819686,32.21954,6.0760999,0,19.909843,0,7.1675434,0,88.215919,54.805801,32.21954,15.6,0.64206427,5,2.720238,7.2888889,193.48549,272.96136,5.6825762,0,0,0,166.09476,13.166624,5.6825762,204.297,298,17,76,0.045782126,0.063597761,0.0,0,0,1 1366,S1CCSC12C[C@H](N(C2)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(OCC)=O)C)C(O)=O,Spirapril,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,70.733788,0,0,2,3,5,0,6,0,61,3,8,31,21,100.85112,1.6532971,0,0,22,0,0,30,0,2,5,0,2,1.6071371,-2.6334357,-0.51627588,0.57930511,2.8020108,-2.8204131,-0.46858668,0.55952555,2.7877908,-2.3800495,-0.38725984,0.71162713,3.1101742,44.786209,10,0.30303031,6,63,3,33,7,11,0.33333334,54,0,22.43251,19.54546,14.068549,15.026733,14.848973,12.59928,6.938323,8.0328054,3,0,0.78606278,14,0,-0.82951504,-0.39002725,0.058624033,2.8842976,-1.155004,-0.33995914,0.1382851,2.8584547,-0.51999331,-0.19730498,0.19305076,3.1450353,25.619835,11.92344,6.7566791,23.525375,10.916407,6.1726861,8.284276,7,2,1,0,3.507,-5.0528002,12.460089,0,1,16,0,3,11,2,6.164,-6.164,2.8247328,-2.8247328,0.099996313,0.11672445,111.49456,72.427849,11.764974,0,23.273705,29.416998,0,57.106522,61.274521,39.521236,0,0,40.837654,10.271297,0.77306062,0.45696568,0.11174059,0.2269394,0.54303432,0.11519881,353.58966,209.01123,51.108952,103.79965,248.37808,52.690701,0.5,1,6.164,-6.164,0.10691109,0.14600909,0.538957,0.33694106,0.1981467,0.46104303,0.66305894,0.2628963,246.51317,154.11325,90.630188,210.87614,303.27606,120.24596,7,1,3,0.10691109,0.14600909,1,2.39077,18.01075,23.874025,94.53244,99.218193,3.185575,18.868406,0,88.215919,37.736813,131.09111,12.31845,82.58654,3.1243138,43.395977,15.131481,0,144.82114,94.58268,131.09111,95.940002,0.36097246,6.044394,3.6226361,9.6367254,457.38931,593.62048,27.133842,0,0,0,325.04037,44.870285,59.95026,466.62299,2809,46,158,0.031437531,0.81458974,0.6,0,1,0 1367,S1C[C@@]2(O[C@H]1C)C1CCN(C2)CC1,Cevimeline,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,33.73748,1,1,0,0,2,0,0,0,30,0,2,13,11,44.500568,1.4833523,0,0,10,0,0,17,0,1,1,0,1,1.8336389,-2.8917112,-0.20777714,0.16316141,2.8775604,-2.952863,-0.15279415,0.37466601,2.8486681,-2.634042,-0.010403996,0.43736294,3.1392777,24.760519,0,0,0,32,0,15,3,0,0,32,0,8.8889055,8.9775476,6.8973413,6.8973413,6.2844238,6.3512707,3.3896286,3.3896286,2,0,0.74526227,6,0,-0.85283512,-0.340112,-0.10361934,2.7714653,-0.95412731,-0.28822154,0.025849311,2.7792664,-0.52290916,-0.12348296,0.097154453,3.0146756,8.3199997,2.7448015,1.171875,9.375,3.125,1.3458252,2.2536056,2,0,1,0,1.48,-1.75728,5.4536724,0,1,14,1,3,1,0,1.83,-1.83,0.89149481,-0.89149481,0.11461763,0.40113539,92.115875,4.2653861,6.8809905,0,0,0,0,62.534954,0,19.760618,0,0,0,2.503756,0.98668653,0.45091256,0.013313491,0.013313491,0.54908746,0,185.55783,84.799324,2.503756,2.503756,103.26225,0,0.5,1,1.83,-1.83,0.27868852,0.44262296,0.57779938,0.11838874,0.11838874,0.42220062,0.88161123,0.30381188,108.66187,22.264374,22.264374,79.399712,165.79721,57.135338,3,1,3,0.27868852,0.44262296,0.15384616,1.5602,0,3.1243138,15.833696,72.552299,4.4107962,0,0,0,37.736813,65.545555,5.4900999,10.999887,3.1243138,4.4107962,4.8338084,0,37.736813,72.552299,65.545555,12.47,0.67461002,4.9068904,2.3363388,7.1167288,188.06158,267.44678,2.503756,0,0,0,172.11226,0,2.503756,199.31799,213,19,76,0.2099206,0.0079423869,0.0,0,0,1 1368,S1SCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C1)Cc1ccc(O)cc1)C(CC)C)C(O)C)CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N,Urofollitropin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,144.78554,0,0,3,5,13,0,6,0,132,12,25,67,34,228.85548,1.7337537,0,0,42,0,0,65,0,11,12,0,2,1.9769456,-2.6880581,-0.56389529,0.49536869,2.7440608,-2.8984056,-0.53216386,0.42251503,2.7013927,-2.4397261,-0.35176545,0.65192372,2.9999309,87.538452,16,0.23188406,6,134,10,69,6,18,0.26086956,118,0,50.119862,39.836987,26.731321,28.178551,31.515963,24.440008,13.14059,14.473565,10,10,0.79698622,25,0,-0.83875054,-0.43466702,0.073987722,3.2194526,-1.3705945,-0.41367751,0.054200001,3.1269367,-0.53316426,-0.2335612,0.18851252,3.4618387,61.300568,30.897507,20.801477,49.699661,24.967033,16.769978,18.520197,23,15,0,3,-2.283,-8.1898899,24.984896,0,1,31,0,2,31,4,16.476,-16.476,8.1230392,-8.1230392,0.03045371,0.047953587,192.5369,102.38383,39.25975,94.809143,150.14366,0,0,71.569962,151.67519,0,0,0,135.6692,36.446674,0.66930586,0.40570891,0.17662072,0.33069411,0.59429109,0.1540734,652.2348,395.36105,172.11589,322.25955,579.1333,150.14366,0.47999999,0.92307693,16.476,-16.476,0.03453508,0.060087401,0.42986628,0.27380088,0.22123191,0.57013375,0.72619915,0.34890181,418.90225,266.81741,215.58925,555.5921,707.67694,340.00284,13,1,3,0.03453508,0.060087401,1,-3.49333,275.53726,55.712151,276.94656,71.346283,12.007167,18.868406,0,70.572739,94.342026,232.237,24.76297,238.62216,53.894768,134.89685,46.753403,98.691559,183.78317,123.93412,226.99358,376.67001,0.19809848,7.1085243,4.3297896,11.892242,974.49432,1229.8568,135.6692,0,0,75.263008,501.90775,129.49532,255.80855,980.17896,21414,106,328,0.1655485,0.92469496,0.3,3,4,0 1369,S1SCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C1)Cc1ccc(O)cc1)C(CC)C)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N,Oxytocin,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,148.31233,0,0,3,5,13,0,6,0,135,12,25,69,34,235.07161,1.7412711,0,0,43,0,0,66,0,12,12,0,2,2.0046616,-2.6884227,-0.56951094,0.4730432,2.7440302,-2.886935,-0.53271461,0.3933149,2.7013931,-2.439326,-0.35231632,0.64331454,2.9999349,88.929665,18,0.25352111,6,137,11,71,6,20,0.28169015,120,0,51.534077,40.712234,27.068186,28.592764,32.499126,25.025726,13.491708,14.879378,9,9,0.7983464,25,0,-0.83875132,-0.43466848,0.070736431,3.2309823,-1.3708814,-0.41357785,0.054200001,3.1430376,-0.53316373,-0.23385067,0.1899315,3.4739642,63.292206,32.442554,22.397581,50.509449,25.800325,17.768908,18.886379,24,16,0,3,-2.75,-8.4274702,25.69146,0,1,31,0,2,33,5,17.166,-17.166,8.3579683,-8.3579683,0.029597705,0.044249147,205.5036,93.213524,39.25975,112.04717,152.76901,0,0,61.523602,151.67519,0,0,0,149.23613,35.330254,0.66285282,0.39754325,0.18446341,0.33714721,0.60245675,0.15268378,663.22284,397.76517,184.56639,337.33539,602.79303,152.76901,0.47999999,0.92307693,17.166,-17.166,0.033146918,0.057672143,0.41732422,0.2791121,0.22791252,0.58267576,0.7208879,0.35476324,417.55719,279.26791,228.03975,583.00104,721.29034,354.9613,13,1,3,0.033146918,0.057672143,1,-3.6086299,283.04922,60.970932,294.34012,71.346283,12.007167,18.868406,0,70.572739,132.07884,198.91098,25.437731,262.48438,28.509541,134.89685,40.284752,131.58875,221.51997,129.1929,193.66756,399.53,0.19351684,7.1497469,4.3340917,11.9831,1000.5582,1261.614,149.23613,0,0,93.005501,495.65778,142.44484,273.55106,1007.205,23044,107,336,0.39069763,0.94746578,0.3,3,4,0 1370,S1SCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc2cc3c(cc2)cccc3)C1)Cc1ccc(O)cc1)Cc1c2c([nH]c1)cccc2)CCCCN)C(C)C)C(=O)NC(C(O)C)C(=O)N,Lanreotide,,,1,Fourches,,,,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,3/3,Zhu Fourches LiuZ_SIDER,Positive,1,166.96872,0,0,3,5,12,0,25,0,146,13,25,77,48,244.18924,1.6725291,0,0,54,0,0,69,0,11,10,0,2,1.3264022,-2.6820827,-0.58939207,0.61564291,2.6846058,-2.8923995,-0.52849019,0.67710072,2.6715305,-2.4284911,-0.42472643,0.74919373,2.9416955,88.675285,17,0.20731707,27,151,8,82,7,19,0.23170732,116,0,55.759846,44.717022,32.375069,35.688778,36.805882,27.907553,17.221045,21.046846,9,9,0.76978087,24,0,-0.86279202,-0.41713497,0.075693935,3.2682922,-1.370693,-0.39471498,0.14208046,3.2071607,-0.53094035,-0.23066927,0.19261447,3.5234251,66.143959,33.479519,20.639555,51.629765,26.043501,16.017324,17.462595,21,16,0,3,2.592,-11.459,29.661549,0,1,47,0,5,32,5,17.294001,-17.295,8.0964403,-8.0964403,0.030244682,0.048111137,183.84219,123.14406,56.497776,86.190132,124.24459,0,0,114.55267,228.02756,0,0,0,108.53537,36.583569,0.74627072,0.45939237,0.13669601,0.25372925,0.54060763,0.11703325,792.25439,487.69916,145.11893,269.36353,573.91876,124.24459,0.5,1,17.294001,-17.295,0.032901585,0.057241976,0.51514405,0.37899703,0.19329113,0.48485598,0.62100297,0.29156485,546.88611,402.35004,205.20132,514.73175,659.26788,309.53046,12,1,6,0.032901585,0.057241976,1,0.82151002,275.53726,42.070271,246.00766,52.906708,13.967521,56.605217,0,291.72516,56.605217,165.58498,29.64924,190.89774,50.770454,147.27158,53.12455,108.5546,395.07254,94.976974,160.34154,355.07999,0.18252093,7.3575521,4.2541747,12.328981,1061.6179,1424.23,108.53537,0,0,63.203098,632.51801,103.59624,234.35728,1096.345,29365,125,390,0.86806232,0.96339077,0.3,4,4,1 1371,S1SCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc2ccccc2)C1)Cc1ccccc1)Cc1c2c([nH]c1)cccc2)CCCCN)C(O)C)C(=O)NC(C(O)C)CO,Octreotide,,,,,,,,LiuZ_PLOS_SIDER,6,1,,,,,,,,,,,,,,3/3,Zhu Fourches LiuZ_SIDER,Positive,1,155.06834,0,0,3,5,12,0,21,0,137,13,25,71,44,229.94104,1.6784017,0,0,49,0,0,66,0,10,10,0,2,1.5024607,-2.6711318,-0.57452506,0.60494822,2.6786795,-2.8985088,-0.52964425,0.6692701,2.6697476,-2.418658,-0.40568548,0.75815302,2.9342959,85.097664,17,0.22666667,22,141,7,75,7,19,0.25333333,112,0,51.450443,41.308395,29.504824,32.379375,34.073029,25.992413,15.447884,18.761589,10,10,0.77189946,22,0,-0.86279202,-0.39001167,0.076360062,3.2362394,-1.3636525,-0.40343481,0.13822752,3.1614659,-0.52864462,-0.22258842,0.19129492,3.4894323,61.848888,32.670326,20.388006,49.436871,26.026442,16.20409,18.122055,20,15,0,3,0.63099998,-8.8558903,27.387518,0,1,42,0,4,32,4,16.601999,-16.603001,7.7834582,-7.7834582,0.031675238,0.050478779,166.78064,146.21849,53.351814,68.952103,121.61923,0,0,104.37346,202.78711,0,0,0,94.968445,37.699989,0.74488354,0.44126254,0.13310084,0.25511646,0.55873746,0.12201563,742.46362,439.82901,132.66843,254.28767,556.9223,121.61923,0.45454547,0.83333331,16.601999,-16.603001,0.03427298,0.059627779,0.49608883,0.37887549,0.19337904,0.5039112,0.62112451,0.31053212,494.47717,377.64465,192.75082,502.27411,619.10663,309.52328,12,1,5,0.03427298,0.059627779,0.90140843,-0.80549002,268.0253,36.811485,228.61409,73.832962,9.5567245,56.605217,0,268.93604,56.605217,127.01553,27.20558,167.03551,76.155678,142.86078,54.349773,70.511475,377.42938,110.64445,127.01553,332.22,0.19316673,7.2288189,4.1355429,12.099571,996.75128,1320.4557,94.968445,0,0,45.460609,602.73389,90.646713,216.61479,1019.259,23347,112,352,0.36576629,0.93223441,0.2,4,4,1 1372,S1SCCC(=O)NC(CCCCNC(N)=N)C(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N2C(CCC2)C(=O)NC(C1)C(=O)N,Eptifibatide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,119.39085,0,0,3,5,10,0,9,0,106,12,22,57,28,189.9308,1.7918,0,0,35,0,0,49,0,11,9,0,2,1.5530703,-2.6630974,-0.54425973,0.57305753,2.7403352,-2.8471901,-0.5286786,0.65730715,2.6898122,-2.4104109,-0.32563281,0.71576709,2.9943712,68.791145,10,0.16666667,10,109,9,60,7,11,0.18333334,90,0,41.484188,32.730495,20.965891,22.542877,27.226162,20.879374,10.264856,11.732313,5,5,0.81459373,22,0,-0.86281186,-0.44121116,0.070422284,3.0860763,-1.37102,-0.40667361,0.12322918,3.0180192,-0.52765417,-0.24415018,0.20494497,3.3371208,49.653332,25.819235,16.661158,38.813129,20.08894,12.921268,13.679204,20,13,0,3,-1.122,-6.4002299,21.230244,0,1,38,0,3,27,4,14.533,-14.534,6.8431816,-6.8431816,0.038293459,0.054087844,193.1653,73.07827,15.729802,119.10973,100.97089,14.708499,0,57.970009,80.238068,0,0,0,120.73217,22.028017,0.67603159,0.35220939,0.17895786,0.32396841,0.64779061,0.14501056,539.2912,280.96826,142.76019,258.43958,516.76251,115.67939,0.45454547,0.83333331,14.533,-14.534,0.045345075,0.058483556,0.35530478,0.32689008,0.25427449,0.64469522,0.67310989,0.39042076,283.43753,260.77026,202.84258,514.29321,536.96045,311.45065,12,1,4,0.045345075,0.058483556,1,-1.8447599,173.85887,49.580357,227.59311,115.17109,3.185575,18.868406,0,124.17616,132.07884,60.363499,21.222019,190.89774,3.1243138,181.90723,23.095419,70.511475,238.73434,136.2419,60.363499,323.89001,0.22805569,6.9068904,4.1336951,11.434902,797.73077,1021.3398,94.968445,0,0,75.263008,394.55682,121.03679,215.10779,831.97699,13901,86,282,0.14623058,0.93509465,0.4,3,2,0 1373,S1SCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C1)C(=O)N1CCCC1C(=O)NC(CCC\N=C(\N)/N)C(=O)NCC(=O)N,Ddavp,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,154.45876,0,0,3,5,13,0,12,0,138,13,26,74,36,244.57001,1.7722465,0,0,46,0,0,64,0,14,12,0,2,1.6346829,-2.6260843,-0.57244605,0.49594891,2.7425849,-2.8735011,-0.53807992,0.47761187,2.6914184,-2.3738823,-0.35602129,0.660945,2.9982681,87.403252,20,0.25974026,12,141,12,77,6,22,0.2857143,117,0,54.320686,42.012817,27.344206,29.672268,35.195396,26.049706,13.731835,16.090052,7,7,0.80549717,26,0,-0.84209126,-0.4370372,0.070854209,3.1973648,-1.3840818,-0.41362324,0.084826216,3.1121702,-0.52603334,-0.23146395,0.19662181,3.445282,66.511383,35.670845,25.139267,50.64045,27.05205,19.013769,18.512541,26,18,0,3,-3.641,-8.3660898,27.386999,0,1,38,0,3,35,5,19.466,-19.466,9.0539675,-9.0539675,0.027322462,0.040880051,193.44469,115.65987,22.021723,162.20479,152.76901,0,0,72.433456,129.25769,0,0,0,154.9187,41.981373,0.66528958,0.3815397,0.1884768,0.33471045,0.6184603,0.14623363,695.02222,398.59122,196.90009,349.6691,646.1001,152.76901,0.46153846,0.85714287,19.466,-19.466,0.029230453,0.043665878,0.38900545,0.33989432,0.23009039,0.61099452,0.66010565,0.38090414,406.39062,355.08466,240.37344,638.30072,689.60669,397.92725,14,1,4,0.029230453,0.043665878,1,-4.3417602,315.94641,62.870026,290.35815,89.785866,6.37115,54.522339,0,158.78867,150.94725,65.606926,27.21657,262.48438,45.295071,126.07526,39.488358,164.48593,347.47272,149.53157,60.363499,437.91,0.1848882,7.2667866,4.44979,12.180749,1044.6913,1327.4236,154.9187,0,0,128.49048,500.07486,158.12642,296.9761,1069.236,28498,110,360,0.25484949,0.98298848,0.3,3,4,0 1374,S1SCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N,Desmopressin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,154.45876,0,0,3,5,13,0,12,0,138,14,27,74,36,244.57001,1.7722465,0,0,46,0,0,64,0,14,12,0,2,1.6346784,-2.6426358,-0.58260781,0.54498816,2.7427275,-2.8736331,-0.54488361,0.55349946,2.6913352,-2.3867424,-0.36758032,0.69784886,2.9985316,87.403252,20,0.25974026,12,141,12,77,7,23,0.29870129,117,0,54.320686,41.988255,27.344206,29.672268,35.195396,26.074749,13.731835,16.090052,7,0,0.80549717,26,0,-0.85051775,-0.44178542,0.075593568,3.1994364,-1.3710443,-0.41356283,0.11007719,3.1132908,-0.52622992,-0.24034257,0.19671391,3.4472921,66.511383,35.670845,25.139267,50.64045,27.05205,19.013769,18.512541,26,18,0,3,-3.299,-8.3660898,27.383698,0,1,38,0,3,36,5,19.589001,-19.589001,9.058713,-9.058713,0.027308147,0.040859327,201.97546,107.1291,22.021723,162.20479,152.76901,0,0,72.433456,129.25769,0,0,0,161.43294,35.467148,0.66528958,0.3815397,0.1884768,0.33471045,0.6184603,0.14623363,695.02222,398.59122,196.90009,349.6691,646.1001,152.76901,0.46153846,0.85714287,19.589001,-19.589001,0.029046914,0.043391701,0.38900545,0.33989432,0.23009039,0.61099452,0.66010565,0.38090414,406.39062,355.08466,240.37344,638.30072,689.60669,397.92725,14,1,4,0.029046914,0.043391701,1,-4.1320901,301.05997,62.870026,290.35815,89.785866,6.37115,37.736813,0,190.46063,150.94725,65.606926,27.14057,262.48438,28.509541,175.75797,39.488358,131.58875,347.47272,149.53157,60.363499,435.41,0.1848882,7.2667866,4.44979,12.180749,1044.6913,1327.4236,149.23613,0,0,116.43056,500.07486,158.12642,296.9761,1069.236,28498,110,360,0.30292073,0.98342681,0.3,3,4,0 1375,S1SCCC(=O)N[C@H](Cc2ccc(OCC)cc2)C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@H]([C@H](O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N,Atosiban,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,147.87914,0,0,3,5,13,0,6,0,135,11,24,68,35,232.53944,1.7225144,0,0,43,0,0,67,0,11,12,0,2,1.9385924,-2.6878111,-0.55182743,0.47304425,2.7426319,-2.8942454,-0.53198159,0.42251563,2.6912775,-2.4396214,-0.3330465,0.64054799,2.9984682,91.640869,19,0.27142859,6,137,10,70,7,21,0.30000001,121,0,50.500694,40.471748,27.405048,28.852278,32.287441,25.084904,13.441378,14.78439,9,0,0.79129738,27,0,-0.84161288,-0.43699628,0.066473119,3.2056084,-1.3705893,-0.40572062,0.054200001,3.1202555,-0.53251863,-0.22819404,0.19062433,3.4478548,62.296326,33.029877,21.786703,50.67017,26.779097,17.624706,19.954432,23,14,0,3,-2.582,-7.6554699,25.549303,0,1,31,0,2,34,4,16.306,-16.306999,8.0409603,-8.0409603,0.03076457,0.048443079,209.76898,118.45455,39.25975,94.809143,139.81949,0,0,112.21128,114.17983,0,0,0,135.6692,31.182892,0.69189733,0.3950783,0.16763072,0.30810267,0.6049217,0.14047195,688.68353,393.24323,166.8521,306.67157,602.11194,139.81949,0.48148149,0.9285714,16.306,-16.306999,0.03489513,0.060710125,0.4323616,0.26277417,0.21130696,0.5676384,0.73722583,0.35633144,430.35336,261.55362,210.32545,565.00177,733.80151,354.67633,14,1,3,0.03489513,0.060710125,1,-3.0446301,261.15192,55.712151,272.9646,110.71212,7.5963712,18.868406,0,70.572739,132.07884,198.91098,25.260889,238.62216,39.50943,130.48605,42.771435,98.691559,221.51997,163.29996,193.66756,365.67001,0.19577819,7.129283,4.4024544,11.928995,995.3551,1256.4252,138.17296,0,0,75.263008,537.56616,129.49532,244.74539,994.20599,22869,106,328,0.12651952,0.97341031,0.3,3,4,0 1376,S1SCC[C@H]1CCCCC(O)=O,Alpha-Lipoic Acid,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,30.819101,1,0,0,1,2,0,0,0,26,2,4,12,9,40.908463,1.5734024,0,0,8,0,0,14,0,0,2,0,2,1.8798971,-2.648243,-0.50606024,0.44801873,2.6772075,-2.5644317,-0.36686969,0.54868513,2.8056231,-2.4018731,-0.23144542,0.65310127,2.9931676,18.542898,5,0.41666666,0,26,1,12,6,5,0.41666666,25,0,8.8115549,8.6249428,5.3199911,5.3973413,5.7876935,6.6709132,3.1700499,3.2247448,1,0,0.82629925,8,0,-0.78531498,-0.41933778,0.048499562,2.3869703,-0.87257534,-0.21270971,0.1280046,2.5179758,-0.5271098,-0.17063132,0.20915692,2.6600769,10.083333,5.6122451,4.5918369,12.072937,6.834352,5.6660867,6.8758917,2,1,1,0,2.9260001,-2.5199001,5.4115038,0,1,5,1,1,6,0,1.6799999,-1.6799999,0.94542682,-0.94542682,0.2745719,0.35038927,75.459717,0,0,0,10.324173,14.708499,0,26.103939,52.174671,0,0,0,13.566921,7.7675405,0.76828653,0.49780288,0.10661609,0.23171347,0.50219715,0.12509739,153.73833,99.613075,21.334461,46.367134,100.49239,25.032671,0.5,1,1.6799999,-1.6799999,0.39226189,0.38690478,0.49452215,0.32386833,0.32386833,0.50547785,0.67613167,0.18160953,98.956581,64.807823,64.807823,101.14888,135.29764,36.341057,4,1,1,0.39226189,0.38690478,1,2.7851,0,7.7454643,26.638172,42.61879,0,0,0,0,94.342026,60.363499,5.4559798,23.862217,0,25.385227,2.7759552,0,94.342026,24.979029,60.363499,37.299999,0.65002245,4.5849624,2.9001081,6.7871757,200.10547,249.70372,0,0,0,0,144.48499,14.708499,27.133842,206.33,244,9,52,0.090572551,0.011886577,0.0,0,0,0 1377,S1SC[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](N)C1)Cc1ccc(O)cc1)Cc1ccccc1)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N,Lypressin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,154.02554,0,0,3,5,14,0,12,0,138,13,27,73,37,242.31335,1.7558938,0,0,46,0,0,65,0,13,12,0,2,1.6641089,-2.6618741,-0.58193147,0.54487187,2.7430055,-2.8803146,-0.53807992,0.5513764,2.6948342,-2.4101121,-0.36756843,0.69635314,2.9990137,87.176453,20,0.2631579,12,141,11,76,8,22,0.28947368,118,0,53.613579,41.642956,27.421556,29.672268,34.750237,26.017473,14.075205,16.423384,8,0,0.80141097,25,0,-0.84153825,-0.44088659,0.075604975,3.214431,-1.3708814,-0.40626758,0.10963907,3.1238508,-0.5284977,-0.23618904,0.19391564,3.4623883,65.518005,34.885815,23.703306,51.147945,27.135876,18.391363,19.012936,25,18,0,3,-3.974,-7.7481198,27.149633,0,1,37,0,3,35,5,19.049999,-19.049999,8.7733088,-8.7733088,0.028196508,0.042154331,180.08182,114.54045,56.497776,112.04717,152.76901,0,0,94.327095,129.25769,0,0,0,149.23613,41.981373,0.66627181,0.40243211,0.18551505,0.33372819,0.59756786,0.14821316,686.75201,414.80228,191.2175,343.98651,615.93622,152.76901,0.44,0.78571427,19.049999,-19.049999,0.029868767,0.051968504,0.39840949,0.33898225,0.22769195,0.60159051,0.66101772,0.37389857,410.65601,349.40207,234.69086,620.08252,681.33643,385.39163,14,1,4,0.029868767,0.051968504,1,-4.3291602,315.94641,60.970932,294.34012,89.785866,6.37115,37.736813,0,158.78867,150.94725,65.606926,26.85187,262.48438,28.509541,126.07526,43.470329,164.48593,347.47272,147.63248,60.363499,425.54999,0.1869307,7.2479277,4.3925614,12.14672,1030.7385,1317.9717,149.23613,0,0,93.005501,506.77438,142.44484,291.29352,1056.2369,26885,111,356,0.15506585,0.97378397,0.3,3,4,0 1378,S1SC[C@H]2NC(=O)[C@H](NC(=O)C[C@H](OC(=O)[C@@H](NC(=O)/C(/NC2=O)=C/C)C(C)C)\C=C\CC1)C(C)C,Romidepsin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,81.256546,0,0,3,5,5,0,0,0,72,4,9,36,21,122.56843,1.7023393,0,0,24,0,0,36,0,4,6,0,2,2.4550414,-2.6521206,-0.54097384,0.50241202,2.6660559,-2.8429942,-0.43845567,0.51140302,2.6254654,-2.4038744,-0.30583709,0.63331425,2.9204233,50.981453,2,0.054054055,0,73,7,37,4,2,0.054054055,66,0,26.827698,22.923559,16.02458,16.877951,17.026983,14.511607,7.7030835,8.5577497,4,0,0.78719819,11,0,-0.81886464,-0.41001391,0.04631399,2.9836481,-1.1658865,-0.33217761,0.10025701,2.9366784,-0.52889496,-0.20270571,0.18255937,3.2326527,32.213295,16.184,10.596666,27.782999,13.896623,9.0708265,10.724718,10,4,1,1,2.1860001,-5.39224,14.196247,0,1,25,0,0,20,3,7.3330002,-7.3330002,3.7245448,-3.7245448,0.076671384,0.092429213,127.9894,43.463943,16.137432,34.476051,38.848595,27.65803,0,27.44899,155.22878,0,0,0,67.834602,3.0513201,0.74657232,0.46771136,0.13075276,0.25342765,0.53228867,0.1226749,404.7446,253.56369,70.885925,137.39255,288.57346,66.506622,0.27272728,0.375,7.3330002,-7.3330002,0.089867719,0.099549979,0.46913022,0.27875602,0.27875602,0.53086978,0.72124398,0.25211376,254.33292,151.12399,151.12399,287.80423,391.01315,136.68024,8,1,2,0.089867719,0.099549979,1,1.4296,72.042999,28.780598,148.72552,34.467129,8.8215923,2.7567475,0,52.929554,37.736813,226.99358,14.05398,130.31097,0,80.864594,21.171303,0,90.666367,63.247726,226.99358,142.7,0.31581879,6.2094536,3.2723923,10.141224,542.13715,686.87402,67.834602,0,0,22.730305,344.80099,69.010376,90.564911,540.70599,3504,60,174,0.63426024,0.690413,0.7,2,0,0 1379,S1[C@@H]2N([C@@H](CCC2)C(O)=O)C(=O)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)CC1,Omapatrilat,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.651031,0,0,2,3,4,0,6,0,51,3,7,27,17,86.543968,1.6969405,0,0,19,0,0,24,0,2,4,0,2,1.5924088,-2.7405343,-0.56439537,0.61980087,2.7685609,-2.8208849,-0.52459782,0.68607312,2.7750406,-2.4815958,-0.41941655,0.762788,3.0417461,36.310966,5,0.1724138,6,53,3,29,4,6,0.20689656,44,0,19.38854,16.624352,11.438793,12.396976,12.969234,10.725643,6.2632556,7.357738,4,0,0.80325425,13,0,-0.81767023,-0.40946397,0.076132372,2.8490984,-1.163839,-0.37916517,0.14693306,2.8342295,-0.52245963,-0.22165282,0.19696625,3.1102033,21.702734,10.15625,5.5384617,19.276493,8.9778185,4.8784943,6.4096608,6,2,1,0,2.7520001,-4.6207299,10.90482,0,1,18,1,3,7,0,5.5139999,-5.5139999,2.562238,-2.562238,0.11022574,0.13411467,51.184631,44.141506,14.073018,8.6190128,36.223236,14.708499,0,56.392479,61.274521,19.760618,26.362989,0,40.700764,7.9044313,0.73898506,0.55696392,0.12745704,0.26101494,0.44303608,0.1335579,281.80878,212.3958,48.605194,99.536926,168.94991,50.931732,0.46153846,0.85714287,5.5139999,-5.5139999,0.11951397,0.13239028,0.53584927,0.41487777,0.24840663,0.4641507,0.58512223,0.21574408,204.34383,158.21185,94.728798,177.00188,223.13385,82.273079,7,1,3,0.11951397,0.13239028,1,1.9409699,18.01075,21.387344,84.673668,42.61879,3.185575,18.868406,0,88.215919,121.58073,32.21954,10.78365,71.586647,3.1243138,43.395977,16.272594,0,182.55795,35.496597,78.326653,125.51,0.40063059,5.8579812,3.5087676,9.2150545,381.3457,508.6098,27.133842,0,0,5.6825762,224.09798,71.992073,59.95026,408.543,1905,46,138,0.1365678,0.58643186,0.3,0,0,0 1380,S1[C@H]2N(C(C(O)=O)=C(C1)COC(=O)N)C(=O)[C@H]2NC(=O)\C(=N\OC)\c1occc1,Cefuroxime,1,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,1/4,Zhu LiuR LiuZ_SIDER Rodgers,Negative,0,52.544689,0,0,3,5,6,0,5,0,45,4,10,29,10,87.133392,1.9362975,0,0,16,0,0,16,0,4,8,0,1,1.6207769,-2.6836908,-0.57962018,0.59174609,2.7356029,-2.8937125,-0.52323747,0.57626003,2.6115787,-2.4001496,-0.41294891,0.74838459,3.0170255,31.331312,7,0.22580644,5,47,6,31,3,9,0.29032257,36,0,21.129028,15.802439,9.3009653,10.309036,13.845443,9.1775103,3.284457,4.2247448,2,0,0.90265536,14,0,-0.83653545,-0.431393,0.082348906,2.5924861,-1.3703181,-0.42856577,0.099580251,2.5224619,-0.52912641,-0.21500389,0.25712493,2.8662171,23.658689,10.543388,5.2577777,18.371925,8.108532,4.0147886,5.1368732,12,4,1,1,-0.91100001,-4.01053,9.879405,0,1,15,1,3,7,1,7.2519999,-7.2519999,3.6342416,-3.6342416,0.098615818,0.12688799,19.208147,96.842308,19.23292,41.01511,10.324173,25.899061,33.908009,26.718348,0,30.64588,0,13.566921,49.106876,17.059307,0.60924703,0.35746455,0.20789434,0.390753,0.64253545,0.18285866,233.6627,137.09734,79.733109,149.86435,246.42973,70.131248,0.5,1,7.2519999,-7.2519999,0.10755654,0.1103144,0.28513604,0.4057138,0.29355824,0.71486396,0.5942862,0.42130572,109.35739,155.60222,112.58752,274.16968,227.92485,161.58214,7,1,3,0.10755654,0.1103144,0.48275861,-0.53600001,50.90794,31.46073,100.1344,63.545048,5.4488211,70.233398,0,55.192799,0,56.081757,9.7474899,127.17487,22.524176,43.395977,17.72024,32.897186,55.192799,66.496239,67.603409,173.75999,0.3796615,5.9541965,3.6140857,9.4251375,383.52707,470.15729,51.586025,0,0,23.425066,151.16232,107.93349,102.14493,424.38998,2349,44,150,0.082569726,0.20891009,0.0,0,0,0 1381,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1[nH]nnn1)C(=N)[C@H]2NC(=O)[C@H](NC(=O)c1cnc(cc1O)C)c1ccc(O)cc1,Cefpiramide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,78.088242,0,0,3,5,12,0,17,0,64,10,22,41,21,123.87988,1.935623,0,0,24,0,0,23,0,9,6,0,2,1.2217822,-2.7113521,-0.62150043,0.70325089,2.7198539,-2.8979802,-0.5441817,0.6933344,2.6266563,-2.4060693,-0.46314862,0.85431087,3.0253954,37.857761,9,0.2,17,68,5,45,3,11,0.24444444,46,0,29.258419,22.862309,13.610366,15.317108,19.633938,14.040363,6.0938582,7.9182515,3,0,0.87240142,19,0,-0.848773,-0.4828476,0.14362814,2.7686117,-1.1655719,-0.41567633,0.16250777,2.7640777,-0.52849156,-0.2334888,0.24757665,3.0558493,32.395061,14.4,7.4586778,24.913254,10.997132,5.6677036,6.682301,15,7,0,3,0.85299999,-5.1853199,14.869562,0,1,27,0,5,9,4,9.3330002,-9.3330002,4.2243247,-4.2243247,0.072887219,0.085181035,74.657921,57.514053,29.304056,34.476051,57.088673,12.949531,14.708499,86.248474,44.270424,29.181658,0,3.8753545,58.580143,23.576403,0.67559183,0.46678928,0.16342476,0.32440817,0.53321069,0.16098343,355.65265,245.73245,86.031898,170.77861,280.69879,84.746704,0.47368422,0.89999998,9.3330002,-9.3330002,0.075645559,0.091074683,0.40443462,0.39881736,0.27822602,0.59556538,0.60118264,0.31733939,212.90701,209.94992,146.46686,313.52423,316.48132,167.05737,10,0,5,0.075645559,0.091074683,0.65853661,0.86249,86.791954,90.244774,70.716537,59.852356,32.990112,6.6354017,0,137.10225,3.9819686,108.25195,14.63717,71.586647,120.42427,110.43478,35.868141,0,105.43027,55.058079,97.765099,230.39999,0.30124658,6.4918532,3.9877,10.435832,526.43121,685.04816,45.975922,0,0,11.365152,262.85724,64.964745,161.35283,597.63696,6075,66,220,0.13653894,0.56113923,0.3,0,0,0 1382,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nn[nH]c1)C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1,Cefatrizine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,60.092274,0,0,3,5,9,0,11,0,49,7,16,31,17,95.884064,1.9568177,0,0,18,0,0,18,0,6,5,0,2,1.3152298,-2.6900761,-0.58864802,0.70317298,2.737113,-2.8985648,-0.54752403,0.78811598,2.6241622,-2.4039025,-0.42876786,0.85431087,3.0215495,29.751726,7,0.20588236,11,52,4,34,3,8,0.23529412,37,0,22.120592,17.520668,10.033015,11.3006,14.863081,11.140934,4.5165076,5.857738,3,0,0.88568854,17,0,-0.82502878,-0.41901168,0.11312681,2.6566517,-1.33746,-0.39886239,0.16445385,2.6390946,-0.52909333,-0.22749048,0.24947813,2.9419837,24.134949,10.508121,5.2394743,19.56385,8.454875,4.1928267,5.3358035,11,6,0,2,0.396,-3.75739,11.412955,0,1,20,0,4,7,3,7.6300001,-7.6300001,3.3271136,-3.3271136,0.092554204,0.10815151,38.416294,59.327522,44.027134,17.238026,33.597878,12.949531,14.708499,28.926888,57.429928,29.181658,0,0,44.576118,22.323092,0.68176234,0.45303333,0.16612561,0.31823763,0.54696667,0.15211204,274.54745,182.43768,66.899208,128.15512,220.26488,61.255905,0.47058824,0.8888889,7.6300001,-7.6300001,0.092529491,0.12975098,0.29195458,0.48499379,0.3577829,0.70804542,0.51500618,0.35026252,117.57086,195.30824,144.08009,285.13171,207.39432,141.05162,9,0,4,0.092529491,0.12975098,0.45161289,0.1365,76.293167,54.590839,94.578751,59.852356,3.185575,7.064229,0,87.787094,3.9819686,69.68251,11.19394,71.586647,61.713032,61.180893,24.68239,32.897186,87.787094,52.73016,64.439079,174.53,0.36875206,6.0874629,3.8005865,9.5979881,402.70258,522.20502,40.293346,0,0,5.6825762,208.94931,40.607563,123.26125,462.51099,2945,48,166,0.0083960248,0.20348684,0.1,0,0,0 1383,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1C)C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1,Cefoperazone,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,84.119408,0,0,3,5,11,0,11,0,71,5,16,44,20,137.62436,1.9383712,0,0,25,0,0,27,0,9,8,0,2,1.228333,-2.6905794,-0.57784027,0.55564702,2.7383659,-2.8986838,-0.53215784,0.51266778,2.6242979,-2.4050214,-0.38373515,0.71974003,3.0221477,49.06459,10,0.20833333,11,75,7,48,3,12,0.25,57,0,31.706013,25.000887,15.076985,16.446865,21.010147,15.305121,5.6849394,6.9899297,3,0,0.87676936,20,0,-0.84246075,-0.45887268,0.078173362,2.8258967,-1.1656708,-0.41080093,0.10320979,2.7766466,-0.52902991,-0.23133872,0.21641129,3.0945396,35.310764,15.48,7.6866832,27.42627,11.94875,5.9075751,7.4479461,17,4,0,2,-1.654,-5.08254,15.657409,0,1,26,0,5,9,3,9.9700003,-9.9700003,4.6496983,-4.6496983,0.070209704,0.077388324,135.35504,55.377766,18.113495,17.238026,46.7645,12.949531,58.048103,73.993568,44.270424,29.181658,0,13.566921,67.834602,15.808863,0.63471264,0.41572642,0.16518262,0.36528736,0.58427358,0.20010473,373.53,244.65604,97.210388,214.97252,343.84647,117.76214,0.5,1,9.9700003,-9.9700003,0.070812434,0.073219657,0.33372378,0.36150885,0.27446052,0.66627622,0.63849115,0.39181569,196.39728,212.74886,161.52071,392.10522,375.75366,230.58452,10,0,5,0.070812434,0.073219657,0.65909094,-0.6573,61.406727,94.504044,125.64017,115.17109,3.185575,6.6354017,0,70.572739,3.9819686,159.76793,15.2947,143.17329,86.278717,62.099808,24.68239,0,70.572739,123.39642,130.66228,220.25999,0.284639,6.5849624,4.0698586,10.638547,588.5025,736.42853,103.57465,0,0,11.365152,304.18063,97.113792,155.64056,645.67798,7383,75,236,0.020640856,0.24168859,0.2,0,2,0 1384,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1C)C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1,Cefamandole,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,60.092274,0,0,3,5,8,0,11,0,49,4,12,31,16,95.884064,1.9568177,0,0,18,0,0,18,0,6,5,0,2,1.3288491,-2.6884267,-0.58668417,0.62273973,2.7372983,-2.894135,-0.53807992,0.59808522,2.6241078,-2.4031558,-0.41846225,0.76660252,3.0208921,31.731726,7,0.20588236,11,52,4,34,3,8,0.23529412,37,0,22.120592,17.837746,10.533015,11.72325,14.879918,11.201372,4.3171492,5.6329932,3,0,0.88317537,16,0,-0.82395291,-0.40504727,0.079506151,2.6472034,-1.1645993,-0.40105876,0.12008046,2.6252744,-0.52911901,-0.22677876,0.20550594,2.9303682,24.134949,10.508121,5.0865054,19.48094,8.4177313,4.0520692,5.2898493,11,3,1,1,-0.29800001,-4.4042101,11.436801,0,1,20,0,4,7,2,6.7480001,-6.7480001,3.0575321,-3.0575321,0.10071468,0.12352041,74.451141,34.123089,14.967534,13.523942,33.814968,25.899061,14.708499,30.736086,81.035141,29.181658,0,0,40.700764,15.671971,0.68006158,0.48267841,0.13789341,0.31993845,0.51732159,0.18204503,278.01859,197.32561,56.372734,130.79526,211.48824,74.422531,0.5,1,6.7480001,-6.7480001,0.10462359,0.1007706,0.3603667,0.45048892,0.29520294,0.6396333,0.54951108,0.34443033,147.32291,184.16611,120.68305,261.49094,224.64774,140.80789,8,0,4,0.10462359,0.1007706,0.51612902,0.2291,43.395977,72.90789,77.915749,59.852356,3.185575,6.6354017,0,88.215919,6.4686494,97.336273,11.10023,71.586647,80.03009,44.089058,21.925644,0,88.215919,52.73016,97.336273,150.53999,0.36875206,6.0874629,3.7679045,9.602128,408.81384,523.69098,62.873886,0,0,5.6825762,222.98259,53.774185,109.25723,462.51099,2914,49,166,0.028171111,0.22327733,0.5,0,0,1 1385,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1CC(O)=O)C(=O)[C@H]2NC(=O)Cc1ccccc1CN,Ceforanide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,67.514656,0,0,3,5,10,0,11,0,56,6,16,35,17,109.37339,1.9530963,0,0,20,0,0,21,0,7,6,0,2,1.3008016,-2.6890485,-0.52518702,0.55657846,2.7357326,-2.895752,-0.48976958,0.52472401,2.6232772,-2.4027417,-0.36964163,0.71154863,3.0205913,35.309345,10,0.2631579,11,59,5,38,3,11,0.28947368,43,0,25.112156,19.789965,11.499636,12.714814,16.794933,12.401696,5.0706792,6.432653,2,0,0.88301057,18,0,-0.83212107,-0.48056298,0.098449364,2.6880848,-1.3371112,-0.4374859,0.10321257,2.6701965,-0.52893734,-0.23538798,0.23015426,2.9717116,28.01939,12.697531,6.5333085,22.564857,10.156958,5.2006254,6.5482941,13,5,0,2,-0.87800002,-4.32898,12.759089,0,1,20,0,4,10,2,8.2709999,-8.2720003,3.5863953,-3.5863953,0.085862912,0.095331781,68.670166,42.824402,45.397884,8.6190128,46.7645,27.65803,14.708499,32.944626,68.780235,29.181658,0,0,54.267685,22.323092,0.64140332,0.44899249,0.16573076,0.35859671,0.55100751,0.19286595,296.41797,207.49728,76.590775,165.7218,254.64249,89.131027,0.5,1,8.2709999,-8.2720003,0.085358478,0.11968085,0.30627513,0.42051733,0.30488849,0.69372487,0.57948267,0.38883638,141.54193,194.33778,140.90109,320.59787,267.802,179.69676,9,0,4,0.085358478,0.11968085,0.5714286,-0.17743,50.90794,80.653358,101.77796,85.237579,6.37115,25.503807,0,70.572739,0,101.31824,12.43107,95.448868,54.644863,69.474281,18.642569,32.897186,126.3203,60.475624,64.439079,193.63,0.33549348,6.2479277,3.9533162,9.9490471,462.13977,588.39954,62.873886,0,0,5.6825762,223.43217,68.482681,140.56664,519.56299,4203,54,184,0.0070984592,0.20352508,0.4,0,0,0 1386,S1[C@H]2N(C(C(O)=O)=C(C1)CSc1nnnn1CS(O)(=O)=O)C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1,Cefonicid,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu Rodgers,Negative,0,65.398277,0,0,3,5,11,0,11,0,53,7,18,35,16,109.19782,2.0603364,0,0,18,0,0,18,0,6,8,0,3,1.318612,-2.6884055,-0.62811184,0.65943009,2.7373638,-2.8941357,-0.58363867,0.65806848,2.6244593,-2.4031627,-0.47272459,0.82507443,3.020951,38.207726,9,0.23684211,11,56,4,38,4,10,0.2631579,41,0,25.327698,20.033308,10.240123,11.430357,16.564369,13.484135,4.3171492,5.6329932,3,0,0.95080161,18,0,-0.8239314,-0.40368026,0.090495922,2.6722982,-1.1646,-0.49298695,0.13241038,2.6451445,-0.52911806,-0.22321196,0.22348736,2.9533947,28.01939,11.80676,6.5333085,24.303417,10.196212,5.62427,7.0800796,14,4,0,2,-1.329,-4.13026,12.469071,0,1,20,0,4,9,2,8.7309999,-8.7320004,3.7068789,-3.7068789,0.083072133,0.10188291,38.416294,55.960045,14.967534,22.054714,33.814968,25.899061,29.876886,30.736086,81.035141,29.181658,0,32.016521,40.700764,25.880852,0.5913735,0.52015185,0.21409221,0.4086265,0.47984812,0.19453427,272.35147,239.55103,98.598137,188.18906,220.9895,89.590919,0.5,1,8.7309999,-8.7320004,0.15782842,0.078332573,0.31062961,0.49157783,0.35373315,0.68937039,0.50842214,0.33563724,143.05751,226.39151,162.90846,317.483,234.149,154.57455,9,0,4,0.15782842,0.078332573,0.5714286,-1.1210999,66.326729,121.07958,86.498894,59.852356,3.185575,6.6354017,0,88.215919,6.4686494,81.24382,12.10839,119.75834,102.96084,44.089058,21.925644,0,105.02066,52.73016,73.022232,204.91,0.33549348,6.2479277,3.9338558,9.9507036,460.54053,570.64899,62.873886,0,0,5.6825762,211.3587,65.286972,157.28201,542.57397,4144,54,188,0.021698209,0.39870238,0.1,0,0,0 1387,S1[C@H]2N(C(C(O)=O)=C(C1)\C=C\C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1,Cefprozil,,,1,Fourches,,,,,,,,,,,,,,,,,,,,1/3,Fourches LiuZ_SIDER Rodgers,Negative,0,54.559067,0,0,3,5,6,0,6,0,46,5,11,27,16,81.95005,1.7815228,0,0,18,0,0,19,0,3,5,0,1,1.579458,-2.6845546,-0.64274359,0.70317298,2.7331178,-2.8969965,-0.57981408,0.78610903,2.6114233,-2.3996651,-0.49986199,0.85431087,3.015192,27.904934,5,0.1724138,6,48,5,29,3,6,0.20689656,37,0,19.714813,15.27174,10.403259,11.72325,12.845443,9.2837772,5.073638,6.6565967,3,0,0.821154,15,0,-0.82489461,-0.41901878,0.10118989,2.6282167,-1.3374596,-0.39612231,0.16445385,2.6131606,-0.52891588,-0.23082197,0.22666036,2.9083002,21.702734,9.212018,4.4518433,17.038141,7.1603127,3.4347529,4.5184598,8,5,1,0,0.61400002,-3.8141699,10.019318,0,1,16,1,3,5,0,6.698,-6.698,2.9552345,-2.9552345,0.10429818,0.12176101,32.004307,46.846992,35.351521,8.6190128,33.597878,12.949531,14.708499,47.674564,49.019615,19.760618,0,0,40.700764,22.323092,0.6581555,0.49367487,0.17335372,0.34184453,0.50632513,0.1684908,239.27663,179.47865,63.023853,124.27976,184.07774,61.255905,0.46666667,0.875,6.698,-6.698,0.1054046,0.14780532,0.43820643,0.44210741,0.26141578,0.56179357,0.55789256,0.30037779,159.31274,160.73097,95.039375,204.24364,202.82541,109.20426,8,0,3,0.1054046,0.14780532,1,0.80220002,76.293167,21.387344,77.915749,42.61879,3.185575,5.9423227,0,105.85911,3.9819686,70.788986,9.96457,71.586647,28.509541,43.395977,24.68239,32.897186,105.85911,35.496597,65.545555,132.96001,0.40063059,5.8579812,3.584523,9.2044935,363.5564,474.24966,27.133842,0,0,5.6825762,203.45445,40.607563,91.259666,389.43201,1954,44,142,0.019148624,0.11672382,0.0,0,0,0 1388,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)NC)c1ccc(O)cc1,Aspoxicillin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,68.977409,0,0,3,5,8,0,6,0,61,7,15,34,17,109.89323,1.8015282,0,0,21,0,0,27,0,5,7,0,1,1.6876341,-2.6483173,-0.54752976,0.52573508,2.8505399,-2.9034956,-0.5233075,0.53529662,2.7546365,-2.3925354,-0.31837875,0.75080633,3.1313853,39.886589,8,0.22222222,6,63,5,36,4,11,0.30555555,52,0,25.369514,19.588236,12.903259,13.963737,15.867117,11.336555,5.6485529,6.7381649,5,0,0.83049613,15,0,-0.84496582,-0.39840442,0.066871293,2.8314037,-1.3637252,-0.41403332,0.071538404,2.7734811,-0.53668034,-0.23487706,0.19305076,3.0910985,28.569445,11.588477,6.2971635,22.698374,9.13908,4.9403563,6.101243,12,7,0,2,-1.103,-2.9746101,12.242563,0,1,14,0,3,8,3,8.9130001,-8.9130001,4.1167674,-4.1167674,0.068931885,0.087406531,78.859245,49.992954,31.79793,25.857038,59.496937,27.65803,0,64.213699,24.509808,19.760618,0,0,67.834602,22.596872,0.62421751,0.42091614,0.19135788,0.37578249,0.57908386,0.18442461,294.9913,198.9156,90.43148,177.58644,273.66214,87.154968,0.46666667,0.875,8.9130001,-8.9130001,0.073936947,0.11107371,0.40457061,0.34157395,0.23317242,0.59542942,0.65842605,0.36225697,191.19107,161.42026,110.19209,281.38669,311.1575,171.19458,8,0,3,0.073936947,0.11107371,1,-1.2599,112.31467,31.904913,133.60411,25.385227,3.185575,32.897186,0,70.572739,22.850374,104.115,12.14201,119.31108,28.509541,79.41748,26.704006,32.897186,89.441139,28.780598,131.76875,191.16,0.33644459,6.1699252,3.6881921,9.9084682,472.57776,594.27246,54.267685,0,0,17.047728,237.66032,66.506622,129.75867,493.54099,3542,55,180,0.055958271,0.093548626,0.2,0,0,0 1389,S1[C@H]2N([C@@H](C(OCOC(=O)C(C)(C)C)=O)C1(C)C)C(=O)[C@H]2\N=C/N1CCCCCC1,Pivmecillinam,1,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,69.174171,0,0,2,3,4,0,0,0,63,0,4,30,17,101.50043,1.6111181,0,0,21,0,0,33,0,3,5,0,1,1.5130091,-2.6253819,-0.21257591,0.061904084,2.8446734,-2.8241751,-0.10169223,0.13108827,2.7634342,-2.3795483,0.044782806,0.15561293,3.122333,50.341831,5,0.15625,0,65,4,32,4,8,0.25,61,0,22.104084,19.366776,14.759149,15.120955,14.020693,11.513865,6.4493589,6.5773501,3,0,0.7608819,16,0,-0.8748005,-0.33655238,-0.098095916,2.8391199,-1.0440439,-0.29003188,-0.037,2.8229828,-0.53609633,-0.1184602,-0.048644319,3.0904434,24.638672,9.8680553,5.6887932,22.109196,8.8205252,5.0708971,6.5004907,8,0,1,0,3.3900001,-3.62989,11.566723,0,1,16,1,3,9,0,5.1269999,-5.1269999,2.8503795,-2.8503795,0.10117673,0.12702988,141.55008,42.563858,12.533369,24.347233,0,42.366531,0,54.89798,73.64566,19.760618,0,0,51.39085,0,0.79752481,0.43125463,0.1109819,0.20247518,0.56874537,0.091493286,369.2988,199.69511,51.39085,93.757378,263.36105,42.366531,0.5,1,5.1269999,-5.1269999,0.12853521,0.15369612,0.5815739,0.15365624,0.15365624,0.4184261,0.84634376,0.26476988,269.30139,71.151466,71.151466,193.75479,391.90469,122.60332,8,0,3,0.12853521,0.15369612,1,2.4116001,0,26.998339,120.68302,59.86327,0,16.78553,0,0,75.473625,198.84961,11.492,93.586426,23.034157,0,10.311065,0,75.473625,80.612976,215.63515,88.510002,0.37005648,6,3.787817,9.4963045,463.05618,577.7204,46.383339,0,0,0,292.71057,100.47301,46.383339,439.577,2772,48,160,0.20586832,0.51877791,0.1,1,1,1 1390,S1[C@H]2N([C@@H](C(OCOC(=O)[C@@H]3N4[C@H](S(=O)(=O)C3(C)C)CC4=O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@@H](N)c1ccccc1,Sultamicillin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,81.421791,0,0,2,4,8,0,6,0,70,2,10,40,20,127.21736,1.8173909,0,0,25,0,0,30,0,4,9,0,2,1.1508981,-2.6484516,-0.51208013,0.57325,2.9646273,-2.9032264,-0.45781839,0.56773293,2.7784505,-2.3950391,-0.38551223,0.728167,3.2022038,54.134209,7,0.15909091,6,74,5,44,4,10,0.22727273,63,0,29.361078,23.860569,15.765066,16.877951,18.607916,15.02374,7.0265446,8.2103434,6,0,0.8582347,19,0,-0.89287162,-0.39840785,0.05999016,2.9401619,-1.3374591,-0.34198004,0.066465244,2.8504124,-0.54216361,-0.20661266,0.19305076,3.1796989,31.425619,11.171593,5.1353326,27.326941,9.6783209,4.4373403,6.6119728,13,3,0,2,0.285,-4.5279999,14.346272,0,1,22,0,5,7,3,9.1660004,-9.1660004,4.7404609,-4.7404609,0.062807523,0.10054725,97.210762,51.184631,40.499245,34.08567,29.045023,47.488552,0,39.703896,61.274521,26.273417,0,0,72.842117,38.804535,0.65049052,0.44370914,0.20736271,0.34950948,0.55629086,0.14214677,350.23215,238.89848,111.64665,188.18022,299.51389,76.533577,0.47368422,0.89999998,9.1660004,-9.1660004,0.11957233,0.10800786,0.4872483,0.36197224,0.24406436,0.5127517,0.63802779,0.26868734,262.34052,194.89032,131.40727,276.07187,343.52203,144.66458,10,0,5,0.11957233,0.10800786,1,-0.49309999,50.90794,85.687592,164.83029,22.984112,3.185575,0,0,88.215919,22.850374,165.52361,14.05939,189.48254,6.2486277,18.01075,23.807705,32.897186,107.08433,54.251392,172.40286,182.48,0.30726835,6.4594316,4.0585828,10.328716,538.41235,692.89435,99.851128,0,0,5.6825762,278.60336,108.09436,123.27619,594.66602,5974,74,230,0.023822434,0.57864803,0.7,1,1,0 1391,S1[C@H]2[C@@H]3N([C@H](c4c2c(OC(=O)C)c(c2OCOc24)C)COC(=O)[C@@]2(NCCc4cc(O)c(OC)cc24)C1)[C@@H](O)[C@H]1N([C@@H]3c2c(cc(C)c(OC)c2O)C1)C,Trabectedin (Ecteinascidin 743),1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,112.3341,0,0,4,6,12,0,18,0,97,4,16,54,36,157.92284,1.6280705,0,0,39,0,0,43,0,3,11,0,1,1.1926916,-2.8692901,-0.46909848,0.50185502,2.8437314,-2.9351737,-0.39728236,0.56366539,2.8566577,-2.6010957,-0.2867454,0.65404493,3.1111205,67.319901,3,0.048387095,18,105,2,62,3,4,0.064516127,85,0,37.954571,31.665592,24.438793,26.143017,25.90996,19.115179,10.975233,13.245438,7,0,0.79789603,15,0,-0.84102345,-0.42995968,0.0060389992,3.5063233,-1.1218932,-0.31866002,0.07290978,3.5698261,-0.51963979,-0.18907259,0.15821384,3.7685721,39.460457,14.922115,5.9688368,34.28812,12.930565,5.1624289,8.2104588,14,4,0,2,4.1500001,-6.3294401,19.504919,0,1,47,0,8,9,3,9.5760002,-9.5799999,4.8361459,-4.8361459,0.05953417,0.077657923,198.4313,105.99026,68.766068,21.201273,30.972517,29.416998,0,111.48064,12.254904,19.760618,0,0,29.774488,35.8214,0.8102259,0.31495911,0.098808266,0.18977408,0.68504089,0.090965807,537.88507,209.09206,65.595894,125.9854,454.77844,60.389515,0.46666667,0.875,9.5760002,-9.5799999,0.068817876,0.093945719,0.53269184,0.21056749,0.12857404,0.46730816,0.78943253,0.33873412,353.63837,139.78954,85.356506,310.23209,524.08093,224.8756,8,1,9,0.068817876,0.093945719,0.14814815,4.0111799,149.16586,21.739555,72.728081,79.583511,25.4846,141.40173,0,52.929554,10.739892,168.90158,19.50301,58.724319,137.40375,18.01075,86.932251,0,90.666367,95.07444,235.8625,168.72,0.25374731,6.9541965,3.6395142,11.300604,663.87048,954.82239,37.148865,0,0,0,460.24805,75.682495,83.532204,761.849,9396,126,320,0.23132354,0.88959891,0.9,4,4,1 1392,S1\C(=C\C(=C\c2ccccc2)\C)\C(=O)N(CC(O)=O)C1=S,Epalrestat,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,44.37431,0,0,2,4,4,0,6,0,34,2,6,21,13,59.509773,1.7502874,0,0,15,0,0,13,0,1,3,0,2,1.7956698,-2.3282771,-0.52004361,0.57823217,2.4447865,-2.5304518,-0.49597919,0.7667473,2.4556987,-2.0485532,-0.38633919,0.85431087,2.7950277,21.527691,4,0.18181819,6,35,5,22,2,4,0.18181819,24,0,15.405413,12.908972,8.748559,10.120955,9.9692345,7.4013515,4.1689377,5.7684216,0,0,0.82161593,12,0,-0.81147403,-0.42375034,0.079686657,2.3440974,-0.97799742,-0.29573742,0.16445385,2.4574928,-0.47660178,-0.20348328,0.22561865,2.6805093,17.355371,8.0222225,5,14.121305,6.4554386,3.9893515,4.3409152,4,1,1,0,2.7590001,-5.38346,8.6796207,0,1,13,1,2,4,0,4.0479999,-4.0479999,1.738729,-1.738729,0.16081499,0.18974994,23.447832,42.573074,44.576836,0,10.324173,27.65803,0,35.419662,93.290039,0,0,0,27.133842,7.7675405,0.76654172,0.5240736,0.11179496,0.2334583,0.47592637,0.12166334,239.30745,163.61108,34.901382,72.883583,148.57994,37.982204,0.5,1,4.0479999,-4.0479999,0.16279644,0.16057312,0.52633899,0.55747718,0.27562135,0.47366101,0.44252282,0.19803965,164.31831,174.03938,86.046509,147.87271,138.15166,61.826202,6,1,2,0.16279644,0.16057312,1,2.9187,0,16.128561,47.724434,43.824806,3.185575,4.7363091,0,105.85911,17.643185,110.73759,8.7715797,47.724434,3.1243138,25.385227,7.9218841,0,105.85911,49.087009,110.73759,89.699997,0.46827638,5.4594316,3.3616798,8.4687119,312.19104,388.7522,44.951431,0,0,0,188.72972,38.309704,72.085274,319.405,1021,28,104,0.024082737,0.14741211,0.0,0,0,0 1393,S1\C(=N/C(=O)C)\N(N=C1S(=O)(=O)N)C,Methazolamide,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,26.740343,0,0,1,2,5,0,0,0,22,1,6,14,3,47.74297,2.1701348,0,0,5,0,0,8,0,4,3,0,2,2.5326779,-2.2811954,-0.28214872,0.51103097,2.4579258,-2.5997164,-0.3339,0.26523274,2.3254945,-2.0055711,0.046010349,0.75973934,2.8393097,21.099655,1,0.071428575,0,22,3,14,3,2,0.14285715,19,0,10.930721,9.0932255,3.5,3.7320509,6.3035488,5.789989,0.5,0.57735026,0,0,1.0053211,7,0,-0.79456413,-0.39454836,-0.073116183,2.1378696,-1.3482116,-0.48619139,0.054200001,2.0629864,-0.48871082,-0.082259998,0.29722059,2.4670463,12.071428,4.2448978,3.2727273,11.88207,4.1729274,3.2140725,3.5416436,7,2,1,0,0.82200003,-1.5945801,5.1105814,0,1,6,1,1,1,0,4.6599998,-4.6599998,1.4186597,-1.4186597,0.3098954,0.19112679,84.816711,29.866226,0,0,26.116156,0,10.651674,0,9.4210396,0,14.726326,32.016521,13.566921,0,0.62767571,0.315265,0.2060906,0.37232429,0.684735,0.16623369,138.83031,69.730812,45.583443,82.351273,151.45076,36.76783,0.42857143,0.75,4.6599998,-4.6599998,0.30364805,0.20987125,0.20046875,0.40460616,0.40460616,0.79953122,0.59539384,0.39492509,44.339993,89.491425,89.491425,176.84158,131.69014,87.350151,4,0,1,0.30364805,0.20987125,1,-0.87300003,31.291433,57.125343,30.502958,0,0,66.345726,0,0,0,65.545555,5.40132,72.033905,36.450329,0,0,31.291433,0,5.9518628,105.08349,105.19,0.59167278,4.8073549,2.6742013,7.3097162,221.18158,235.02541,60.687061,0,0,20.13512,83.068527,46.87344,80.822182,236.276,304,17,70,0.048984542,0.0095800823,0.0,0,0,0 1394,S1\C(\SC1C(=O)N[C@@]1(OC)C2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O)=C(/C(=O)N)\C(O)=O,Cefotetan,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,1/5,Fourches LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,66.971481,0,0,3,5,11,0,5,0,53,6,17,36,14,112.95456,2.1312182,0,0,17,0,0,17,0,7,8,0,4,1.3725584,-2.695461,-0.53309411,0.45940977,2.7812333,-2.9231846,-0.51042366,0.44318956,2.6413789,-2.4304547,-0.31765005,0.693582,3.0416486,38.370518,9,0.23076923,5,56,7,39,5,10,0.25641027,44,0,26.361078,21.625229,10.068914,10.842417,17.011782,13.543667,2.784457,3.3938468,2,1,0.98647285,17,0,-0.81630349,-0.4847658,0.038554322,2.6859777,-1.3704492,-0.47928357,0.098072797,2.6406653,-0.53208643,-0.22704303,0.25383672,2.9741712,28.994083,11.623096,5.4064627,25.818295,10.314363,4.7861323,7.3972025,15,5,0,2,-0.74199998,-5.9621,12.965201,0,1,19,0,4,9,2,8.8769999,-8.8760004,4.0946188,-4.0946188,0.075206131,0.089301452,99.448799,27.487593,16.637186,25.857038,46.7645,40.607563,14.708499,28.527546,59.281853,29.181658,0,0,67.834602,24.826847,0.59526867,0.43571973,0.19257781,0.4047313,0.56428027,0.21215351,286.42166,209.65251,92.661453,194.74202,271.51117,102.08056,0.47058824,0.8888889,8.8769999,-8.8760004,0.079531372,0.090130687,0.1650434,0.40837041,0.40837041,0.83495659,0.59162962,0.42658621,79.412888,196.49301,196.49301,401.75079,284.67068,205.2578,9,0,4,0.079531372,0.090130687,0.19444445,-1.0383,50.90794,85.91214,133.79921,85.237579,0,45.204845,0,0,0,161.77534,12.82697,130.31097,54.644863,69.474281,12.616139,32.897186,0,65.734406,197.15923,219.92999,0.3281796,6.2854023,3.9027357,10.037271,481.1637,583.52136,78.944565,0,0,23.425066,216.28305,81.432213,156.63731,575.62799,4350,61,196,0.075826459,0.51624864,0.0,0,0,0 1395,S1c2c(-n3c1nnc3)c(ccc2)C,BEA (Bromoethamine),,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,26.70755,1,1,0,0,2,0,11,0,20,0,2,13,8,33.502865,1.6751432,0,0,9,0,0,7,0,3,0,0,1,1.8492353,-2.2757206,-0.55017692,0.59584534,2.3210013,-2.139132,-0.46963611,0.70209455,2.4922111,-1.9861861,-0.3649061,0.83652049,2.6589208,13.232449,0,0,11,22,0,15,2,0,0,11,0,8.8364992,7.8757868,5.309401,6.1378284,6.3601732,4.8559799,2.2440169,3.0605135,0,0,0.81309474,6,0,-0.79466116,-0.3833757,0.02408585,2.2418268,-0.86182797,-0.28275445,0.13845731,2.3899765,-0.4789665,-0.17015848,0.26376569,2.5602562,8.3199997,3,1.171875,6.368155,2.2398293,0.85656482,1.0971985,3,0,1,0,2.3410001,-3.0675099,5.2741184,0,1,14,1,3,0,0,1.451,-1.451,0.80758762,-0.80758762,0.2485311,0.34072062,16.980759,19.495708,25.502314,0,13.166624,0,0,52.971741,24.509808,18.842079,0,0,0,0,0.92321283,0.56175524,0,0.076787189,0.43824476,0.076787189,158.30241,96.323624,0,13.166624,75.145409,13.166624,0.5,1,1.451,-1.451,0.22467265,0.2329428,0.8133266,0.49149108,0.10988619,0.18667337,0.50850892,0.076787189,139.46033,84.275497,18.842079,32.008705,87.193535,13.166624,3,0,3,0.22467265,0.2329428,1,2.0403199,0,35.225109,0,0,3.185575,2.243813,0,72.471832,0,65.545555,5.0219998,0,35.225109,2.243813,3.185575,2.7567475,69.71508,0,65.545555,30.709999,0.67461002,4.9068904,2.3062236,7.123817,171.46902,232.74287,18.842079,0,0,0,109.68724,37.957142,18.842079,189.242,213,19,74,0.13759369,0.055783141,0.0,0,0,1 1396,S1c2c(C(=O)c3c1cccc3)c(NCCN(CC)CC)ccc2CO,Hycanthone,1,Zhu LD,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Zhu LiuZ_Pfizer Ekins,Positive,1,57.907032,0,0,2,3,3,0,12,0,49,2,5,25,20,74.64312,1.523329,0,0,20,0,0,24,0,2,2,0,1,1.6616901,-2.6839483,-0.5524441,0.60408139,2.5723057,-2.7668724,-0.43291867,0.68399411,2.5462241,-2.3978112,-0.39892563,0.78983247,2.8534126,32.114967,7,0.25925925,12,51,1,27,7,7,0.25925925,38,0,17.81119,15.527056,12.499636,13.819627,12.189402,9.553134,6.2558007,7.9554548,0,0,0.72508144,12,0,-0.85812742,-0.42049775,0.060831137,2.6697297,-0.99204707,-0.28919098,0.14060454,2.765939,-0.5215835,-0.185138,0.20952328,2.9653687,19.753086,9.2739229,4.2958579,16.621599,7.7443948,3.566885,5.1489687,4,2,1,0,3.1559999,-4.18153,10.392987,0,1,16,1,3,7,0,4.177,-4.1760001,1.7881079,-1.7881079,0.11735734,0.2183207,103.37735,51.282921,8.6190128,8.458519,10.324173,0,0,65.357903,94.020683,0,0,0,13.703812,7.7675405,0.91238779,0.49833012,0.059164088,0.087612242,0.50166988,0.02844815,331.11639,180.84995,21.471352,31.795525,182.06197,10.324173,0.5,1,4.177,-4.1760001,0.10150826,0.20809387,0.62427723,0.32230943,0.11361427,0.37572277,0.67769057,0.2621085,226.55765,116.96993,41.231972,136.35426,245.94197,95.122299,6,1,3,0.10150826,0.20809387,0.31999999,3.8945999,25.385227,26.822676,0,73.758316,33.418941,3.1014678,0,105.85911,0,122.55458,10.2846,23.862217,28.509541,3.1014678,9.5567245,20.767498,126.78536,79.445923,98.871574,52.57,0.42433795,5.7548876,3.3721454,9.0005608,362.9119,491.65512,13.566921,0,0,5.6825762,298.37936,8.458519,32.816418,356.48999,1502,43,128,0.065046094,0.12087304,0.7,0,0,1 1397,S1c2c(N(c3c1cccc3)C(=O)CCN1CCOCC1)cc(NC(OCC)=O)cc2,Moricizine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,2/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,64.797829,0,0,3,4,4,0,12,0,55,1,5,30,21,91.015999,1.6548363,0,0,22,0,0,25,0,3,4,0,1,1.4211439,-2.7188954,-0.5607869,0.59158003,2.6485772,-2.8270445,-0.48641953,0.68527794,2.5810375,-2.4515502,-0.39782599,0.73203802,2.9066255,39.978176,6,0.18181819,12,58,2,33,3,8,0.24242425,44,0,20.924074,17.743364,13.491199,14.940947,14.652199,10.94869,6.1260443,7.7315116,0,0,0.76548839,15,0,-0.84739476,-0.41634467,0.060882509,2.7278066,-0.99328506,-0.29143164,0.14075786,2.8230178,-0.51578921,-0.18554913,0.17934856,3.0205545,23.168043,11.227654,5.8800001,18.743801,9.0133333,4.6944447,5.6314712,7,1,1,0,2.4630001,-4.5862999,11.740773,0,1,22,1,4,7,0,5.0349998,-5.0339999,2.4875519,-2.4875519,0.14674595,0.15165211,110.26629,113.703,0,8.6190128,12.949531,0,19.199511,80.022194,44.270424,0,0,13.566921,16.070677,2.6406472,0.84707803,0.37163022,0.076614328,0.15292199,0.62836975,0.076307654,356.88092,156.57086,32.278244,64.427284,264.73734,32.14904,0.46666667,0.875,5.0349998,-5.0339999,0.15491559,0.16090584,0.57931566,0.32713151,0.12351733,0.42068434,0.67286849,0.29716703,244.07043,137.8232,52.038864,177.23778,283.48502,125.19891,8,0,4,0.15491559,0.16090584,1,4.1065998,3.1243138,33.710484,45.861992,118.09751,0,3.1014678,0,123.50229,18.868406,97.678017,11.66747,69.724205,3.1243138,6.2257819,0,26.280993,142.3707,130.67293,65.545555,71.110001,0.37824166,6.044394,3.5819921,9.5374193,421.3082,558.49963,29.637598,0,0,5.6825762,331.17883,34.652798,35.320175,427.52499,2500,48,156,0.014287174,0.78582001,0.4,2,2,0 1398,S1c2c(N(c3c1cccc3)CC(N(C)C)C)cccc2,Promethazine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/5,Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Negative,0,48.355862,0,0,1,1,1,0,12,0,40,0,1,20,18,54.951694,1.3737923,0,0,17,0,0,20,0,2,0,0,1,1.7679567,-2.6862128,-0.53157628,0.59804189,2.5949688,-2.7696633,-0.43001875,0.69996953,2.5997937,-2.3999827,-0.40451306,0.73281717,2.8822553,28.104139,3,0.13636364,12,42,0,22,5,3,0.13636364,30,0,14.112519,13.022431,10.903259,12.250712,9.6647034,7.7811112,4.6402993,6.2852583,1,1,0.69324702,8,0,-0.85931975,-0.33833826,0.061294779,2.649699,-0.96653098,-0.22943836,0.14225852,2.7763662,-0.52090937,-0.18488009,0.1608282,2.953511,14.917356,6.405827,3.1224489,12.245986,5.2003212,2.5141966,3.1841531,2,0,1,0,4.0149999,-3.9653001,8.6485395,0,1,16,1,3,3,0,2.783,-2.7820001,1.1245155,-1.1245155,0.056349367,0.27072945,89.291222,34.123089,0,0,0,0,0,114.24467,68.780235,0,0,0,0,0,1,0.59726334,0,0,0.40273666,0,306.43921,183.0249,0,0,123.41431,0,0.5,1,2.783,-2.7820001,0.13259073,0.29115745,0.73052967,0.38441506,0.064484626,0.26947033,0.61558497,0.20498572,223.86293,117.79985,19.760618,82.576279,188.63936,62.815662,4,0,3,0.13259073,0.29115745,1,4.2393999,3.1243138,3.1243138,3.9819686,18.439579,0,68.895844,0,141.14548,0,71.059052,8.7163,0,3.1243138,6.2257819,3.9819686,5.513495,141.14548,18.439579,131.33994,6.48,0.49991596,5.4594316,2.8639245,8.3869162,306.43921,410.28232,0,0,0,0,292.20331,0,0,284.427,744,33,106,0.25893387,0.21189369,0.0,0,0,0 1399,S1c2c(N(c3c1cccc3)CC1CCCN(C1)C)cccc2,Mepazine,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,53.209446,0,0,2,3,1,0,12,0,44,0,1,22,20,59.396873,1.349929,0,0,19,0,0,22,0,2,0,0,1,1.497745,-2.8082933,-0.55743492,0.6086936,2.7319009,-2.8345172,-0.47408748,0.69804758,2.7513463,-2.538234,-0.42867431,0.73673284,2.9989066,30.290554,2,0.079999998,12,47,0,25,3,2,0.079999998,35,0,14.940947,13.850859,11.731687,13.07914,10.809663,8.9473009,5.8794456,7.5244045,1,1,0.6972909,9,0,-0.85981166,-0.37446234,0.062003717,2.7864642,-0.9539327,-0.25357211,0.14450282,2.8937011,-0.52446091,-0.18575607,0.16362394,3.0693743,15.5232,6.8571429,3.2986112,12.988824,5.6858988,2.7172744,3.3569608,2,0,1,0,4.3720002,-4.2667999,9.392127,0,1,22,1,4,4,1,2.783,-2.7820001,1.1679497,-1.1679497,0.054253824,0.26116303,107.86836,34.123089,0,0,0,0,0,102.85326,68.780235,0,0,0,0,0,1,0.54725713,0,0,0.45274284,0,313.62494,171.63348,0,0,141.99144,0,0.44444445,0.80000001,2.783,-2.7820001,0.13259073,0.29115745,0.73670369,0.3756074,0.063007161,0.26329628,0.62439257,0.20028913,231.04866,117.79985,19.760618,82.576279,195.82509,62.815662,5,0,4,0.13259073,0.29115745,1,4.6311002,3.1243138,3.1243138,0,55.318733,4.4107962,35.998657,0,141.14548,37.736813,37.733036,9.4235001,0,3.1243138,10.636578,0,5.513495,178.88228,55.318733,65.11673,6.48,0.47938794,5.643856,3.0298119,8.6543236,313.62494,445.2446,0,0,0,0,296.62039,0,0,310.465,982,36,120,0.24574457,0.33144891,0.0,1,0,1 1400,S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cc(SC)cc2,Thioridazine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,,,,2/3,Fourches LiuR LiuZ_SIDER Rodgers(NA),Positive,1,62.296619,0,0,2,3,1,0,12,0,51,0,1,25,23,70.843597,1.3890901,0,0,21,0,0,26,0,2,0,0,2,1.4580986,-2.817729,-0.57144034,0.60735327,2.7348669,-2.8245835,-0.44216442,0.75965971,2.7789536,-2.5459476,-0.38163167,0.83013433,3.0026686,36.943382,4,0.14285715,12,54,0,28,4,4,0.14285715,42,0,17.225405,16.70536,13.361443,14.656489,12.258351,11.228825,6.3818808,7.932653,1,1,0.71751243,11,0,-0.85779893,-0.39647457,0.0057510408,2.8294153,-0.95360464,-0.23222423,0.15912257,2.9469891,-0.52366561,-0.17046806,0.20491262,3.1128306,18.367348,8.3471403,3.9835391,16.762796,7.5876555,3.6103046,5.0876131,2,0,1,1,5.7189999,-5.6154099,11.017037,0,1,22,1,4,6,1,2.9649999,-2.964,1.2692744,-1.2692744,0.050788473,0.23821183,123.33353,29.857702,0,0,0,0,0,144.53322,52.971741,19.760618,0,0,0,0,1,0.5864802,0,0,0.41351983,0,370.45679,217.26556,0,0,153.19122,0,0.45454547,0.83333331,2.9649999,-2.964,0.12445194,0.27327934,0.69493264,0.33824608,0.10668244,0.30506736,0.66175389,0.19838491,257.44254,125.30556,39.521236,113.01427,245.15123,73.493042,6,0,4,0.12445194,0.27327934,1,5.8856001,3.1243138,3.1243138,3.9819686,36.879158,0,69.240562,0,123.50229,75.473625,69.952576,11.0682,0,3.1243138,7.776516,3.9819686,5.513495,198.97591,36.879158,129.02745,6.48,0.43513325,5.8073549,3.2350502,9.0205889,370.45679,516.48584,0,0,0,0,351.9501,0,0,370.58499,1444,42,134,0.32716012,0.68567634,0.4,0,0,1 1401,S1c2c(N(c3c1cccc3)CCCN(C)C)cccc2,Promazine,0,Zhu LD,,,,,,,,,,,,,,0,Ekins,,,,,,,0/2,Zhu Ekins,Negative,0,48.355862,0,0,1,2,1,0,12,0,40,0,1,20,18,54.951694,1.3737923,0,0,17,0,0,20,0,2,0,0,1,1.6710315,-2.6571784,-0.53157669,0.59804159,2.565594,-2.707314,-0.43001875,0.69996953,2.6063077,-2.3740287,-0.40451306,0.73281717,2.8525848,28.104139,4,0.18181819,12,42,0,22,6,4,0.18181819,30,0,13.949383,12.859295,10.740123,12.087576,9.7540197,7.8535419,4.6547008,6.2996597,0,0,0.69324702,9,0,-0.86394387,-0.3383393,0.06129472,2.6065688,-0.95431876,-0.22949801,0.14225852,2.7508194,-0.51968729,-0.18469332,0.1608282,2.9135158,14.917356,6.8400002,3.4425001,12.245986,5.5527873,2.7719018,3.3999679,2,0,1,0,3.9949999,-3.83986,8.6732512,0,1,16,1,3,4,0,2.783,-2.7820001,1.1093234,-1.1093234,0.057121068,0.27791768,86.145264,34.123089,0,0,0,0,0,117.39063,68.780235,0,0,0,0,0,1,0.60752952,0,0,0.39247048,0,306.43921,186.17087,0,0,120.26835,0,0.44444445,0.80000001,2.783,-2.7820001,0.13259073,0.29115745,0.69774544,0.38441506,0.064484626,0.30225456,0.61558497,0.23776992,213.81657,117.79985,19.760618,92.622643,188.63936,72.86203,5,0,3,0.13259073,0.29115745,1,4.2410002,3.1243138,3.1243138,0,36.879158,0,68.895844,0,141.14548,18.868406,37.733036,8.7185001,0,3.1243138,6.2257819,0,5.513495,160.01389,36.879158,98.013916,6.48,0.49991596,5.4594316,3.031215,8.3633738,306.43921,410.28232,0,0,0,0,292.20331,0,0,284.427,789,31,104,0.55794579,0.34872803,0.0,0,0,0 1402,S1c2c(N(c3c1cccc3)CCCN1CCC(CC1)C(=O)N)cc(S(=O)(=O)C)cc2,Metopimazine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,68.229408,0,0,3,5,4,0,12,0,57,1,5,30,22,94.475494,1.6574649,0,0,22,0,0,27,0,3,3,0,2,1.3576376,-2.7893093,-0.55573726,0.6016978,2.7339156,-2.836983,-0.45625693,0.71135205,2.724966,-2.5242546,-0.37110007,0.7648921,2.9905932,42.53059,6,0.18181819,12,60,1,33,4,6,0.18181819,47,0,21.302753,18.714561,13.568549,14.940947,14.325519,12.937342,6.6705561,8.2659864,0,0,0.77703452,14,0,-0.88750428,-0.41861337,0.030704705,2.8550482,-1.3705704,-0.3429406,0.1442523,2.9332378,-0.52076542,-0.19191508,0.17264938,3.1295474,23.168043,9.8680553,5.5067639,20.811604,8.8302269,4.9141731,6.1257062,6,2,1,0,2.4779999,-4.5679698,12.151087,0,1,22,1,4,8,0,5.3119998,-5.3109999,2.6736472,-2.6736472,0.095445059,0.17681047,124.38865,42.112606,12.796158,37.961765,12.949531,4.1846013,0,89.253304,44.270424,6.5127993,0,0,13.566921,38.667645,0.83741623,0.45063776,0.12242541,0.16258374,0.54936224,0.040158335,357.29572,192.27109,52.234562,69.368698,234.39331,17.134132,0.5,1,5.3119998,-5.3109999,0.22665663,0.15251365,0.62156481,0.37960541,0.1687396,0.37843522,0.62039459,0.20969562,265.19955,161.96411,71.995178,161.46484,264.70029,89.469658,7,0,4,0.22665663,0.15251365,1,3.2802,36.0215,56.554787,30.741484,73.758316,4.4107962,36.343376,0,123.50229,56.605217,37.733036,12.00992,72.033905,3.1243138,12.187312,0,38.410683,180.10751,79.017097,70.789986,83.709999,0.37824166,6.044394,3.6515944,9.5177021,426.6644,573.4726,45.583443,0,0,17.742489,318.58954,19.46233,63.325935,445.608,2591,50,162,0.51814461,0.68900532,0.5,2,2,1 1403,S1c2c(N(c3c1cccc3)CCCN1CCC(CC1)CCO)cc(S(=O)(=O)N(C)C)cc2,Pipotiazine,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,75.750168,0,0,3,4,4,0,12,0,65,1,5,32,25,103.44003,1.591385,0,0,24,0,0,33,0,3,3,0,2,1.3703315,-2.826885,-0.54131687,0.58193344,2.7496269,-2.8323858,-0.44917816,0.65575248,2.7890823,-2.5605416,-0.40551439,0.71069103,3.0111299,50.771832,8,0.22857143,12,68,0,35,5,8,0.22857143,56,0,22.716969,20.537603,15.482763,16.777811,15.396215,13.597749,7.2901292,8.8409014,0,0,0.75209886,16,0,-0.85817951,-0.3889783,0.029917542,2.9156532,-0.95375961,-0.34591064,0.12944956,2.9945269,-0.53213406,-0.17798588,0.15973592,3.1842711,25.103674,11.16,5.8142123,23.389269,10.373322,5.3953753,7.5820127,6,1,1,0,3.345,-4.3813601,13.204111,0,1,22,1,4,9,1,5.4720001,-5.4699998,2.1321039,-2.1321039,0.13312146,0.18526179,183.56863,50.643379,0,0,10.324173,4.1846013,0,144.43199,44.270424,0,0,32.016521,0,7.7675405,0.88622797,0.47879925,0.083368517,0.11377203,0.52120078,0.030403506,422.91443,228.48648,39.784065,54.292839,248.72079,14.508774,0.5,1,5.4720001,-5.4699998,0.26443714,0.15521024,0.59310675,0.31330958,0.1247774,0.40689328,0.68669039,0.28211588,283.03485,149.51361,59.544682,194.17244,327.69366,134.62775,8,0,4,0.26443714,0.15521024,0.625,4.0240998,28.509541,52.814564,6.6407428,94.68457,4.4107962,70.446579,0,123.50229,75.473625,37.733036,13.03706,48.171688,30.028101,12.187312,0,5.513495,198.97591,94.68457,104.65466,64.089996,0.3597711,6.129283,3.7420421,9.7058287,477.20728,632.46741,32.016521,0,0,0,392.87091,10.105608,45.583443,475.67801,3096,55,170,0.82384682,0.84365338,0.2,3,2,0 1404,S1c2c(N(c3c1cccc3)CCCN1CCC(CC1)CCO)cc(cc2)C(=O)C,Piperacetazine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,68.947792,0,0,2,3,3,0,12,0,59,1,4,29,24,85.830124,1.4547478,0,0,24,0,0,30,0,2,2,0,1,1.3273447,-2.8269076,-0.62679642,0.6384567,2.7495902,-2.8323798,-0.49479252,0.68240368,2.7890742,-2.5605395,-0.44322929,0.8173573,3.0110879,39.994209,7,0.21875,12,62,1,32,5,7,0.21875,49,0,20.216969,17.957397,14.982763,16.35516,14.152199,11.497351,8.0401287,9.751585,0,0,0.71146774,15,0,-0.85819793,-0.39913273,0.060886633,2.8707156,-0.95375991,-0.29156309,0.14382258,2.9604254,-0.532134,-0.20287961,0.18781535,3.1401312,22.203125,10.543388,5.4375181,19.156075,9.0461731,4.6463466,5.9754887,4,1,1,0,4.4520001,-4.7800698,12.037643,0,1,22,1,4,9,1,3.8829999,-3.882,1.8232512,-1.8232512,0.11484724,0.21664453,150.62051,38.388474,0,8.458519,10.324173,0,0,128.9572,56.52533,0,0,0,13.566921,7.7675405,0.92364216,0.49882457,0.051456865,0.076357871,0.5011754,0.024901006,382.95001,206.81699,21.334461,31.658634,207.79167,10.324173,0.46666667,0.875,3.8829999,-3.882,0.10893639,0.20865533,0.69224387,0.30602208,0.099117756,0.30775616,0.69397789,0.2086384,287.01028,126.87941,41.095078,127.59837,287.72925,86.503281,8,1,4,0.10893639,0.20865533,0.58620691,4.9763999,28.509541,8.8119249,0,94.68457,31.458588,3.1014678,0,123.50229,75.473625,71.059052,11.95023,23.862217,28.509541,10.636578,3.185575,5.513495,198.97591,100.37218,65.545555,43.779999,0.38828552,6,3.6718662,9.413065,414.60867,577.09149,13.566921,0,0,0,352.50439,8.458519,27.133842,410.582,2410,47,152,0.82184124,0.86842096,0.3,0,1,1 1405,S1c2c(N(c3c1cccc3)CCCN1CCC(O)CC1)cc(cc2)C#N,Pericyazine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.298241,0,0,2,3,3,0,12,0,49,1,4,26,21,74.085304,1.511945,0,0,21,0,0,23,0,3,1,0,1,1.3653133,-2.7876146,-0.64941597,0.6662575,2.7187588,-2.8376849,-0.53326905,0.76641709,2.6934536,-2.5228813,-0.43394399,0.87268376,2.9754682,32.043762,4,0.13793103,12,52,0,29,4,5,0.1724138,39,1,17.93251,15.582149,12.568549,14.070704,12.741515,10.050556,6.6318808,8.3409014,0,0,0.72573882,13,0,-0.85752207,-0.40988395,0.072289273,2.770062,-0.95499587,-0.35531726,0.15798196,2.8629477,-0.52517122,-0.21133545,0.20155552,3.0478849,19.322235,9,4.54321,16.00724,7.3965216,3.7124593,4.5537653,4,1,1,0,3.651,-4.5406299,10.669201,0,1,22,1,4,7,0,3.8699999,-3.869,1.5908259,-1.5908259,0.13186705,0.24622476,134.25301,61.536064,0,0,10.324173,0,0,87.378456,44.270424,0,17.742489,0,0,7.7675405,0.95019794,0.43262032,0.021382151,0.049802091,0.56737971,0.02841994,345.18045,157.15892,7.7675405,18.091713,206.11325,10.324173,0.46153846,0.85714287,3.8699999,-3.869,0.1250646,0.20935643,0.6323182,0.36076251,0.1246191,0.36768177,0.63923746,0.24306269,229.7036,131.05498,45.270649,133.56856,232.21718,88.297905,7,0,4,0.1250646,0.20935643,1,4.0077839,28.509541,3.1243138,6.4686494,121.41941,3.185575,3.1014678,0,123.50229,56.605217,37.733036,10.50268,0,59.568897,6.2257819,26.25597,5.513495,180.10751,73.758316,32.21954,50.5,0.42228913,5.8579812,3.4546354,9.1090279,363.27216,503.62607,17.742489,0,0,0,291.47894,20.299505,31.30941,365.50101,1719,42,138,0.87084639,0.72932887,0.5,0,0,0 1406,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(SCC)cc2,Thiethylperazine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,67.156998,0,0,2,3,2,0,12,0,56,0,2,27,24,79.46804,1.4190722,0,0,22,0,0,29,0,3,0,0,2,1.3637854,-2.7903397,-0.49733296,0.53733236,2.6804943,-2.8981588,-0.34765801,0.69523394,2.6279194,-2.5038617,-0.30017769,0.74995857,2.9587862,42.203003,6,0.2,12,59,0,30,4,6,0.2,47,0,18.639618,17.989437,14.198306,15.493353,13.241515,11.767427,6.272491,7.8232632,0,0,0.7151292,14,0,-0.86208165,-0.35870883,-0.027462631,2.7990084,-0.96427566,-0.25869995,0.15126225,2.8998778,-0.51972866,-0.14925791,0.18700656,3.0884755,20.280001,9.6668653,4.9507437,19.013109,9.0396538,4.6206913,6.3656268,3,0,1,1,4.6620002,-5.2351999,11.807259,0,1,22,1,4,8,1,3.7750001,-3.7739999,1.4875072,-1.4875072,0.043337345,0.20364098,198.94534,29.857702,0,0,0,0,0,103.8919,63.018105,19.760618,0,0,0,0,1,0.44929591,0,0,0.55070412,0,415.47366,186.67062,0,0,228.80305,0,0.5,1,3.7750001,-3.7739999,0.097748347,0.21462639,0.63272941,0.30159688,0.095123321,0.36727056,0.69840312,0.27214724,262.88242,125.30556,39.521236,152.59125,290.16809,113.07001,7,0,4,0.097748347,0.21462639,1,5.0387998,3.1243138,6.2486277,0,127.87103,0,37.549389,0,123.50229,18.868406,103.27859,11.8967,0,6.2486277,7.776516,0,5.513495,142.3707,127.87103,130.66228,9.7200003,0.41024774,5.9068904,3.5111639,9.2200089,415.47366,558.81793,0,0,0,0,394.8316,0,0,399.62698,1920,43,142,0.76700175,0.886859,0.7,0,0,0 1407,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(cc2)C(F)(F)F,Trifluoperazine,0,Zhu LD,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,NA ,,Rodgers,0,1,Chen,5/7,Zhu LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,60.83403,0,0,2,3,2,0,12,0,52,0,2,28,25,84.635323,1.6276023,0,0,21,0,3,24,0,3,0,0,1,1.3973571,-2.7903376,-0.50582588,0.55573082,2.6805542,-2.89816,-0.3969194,0.67206961,2.6287849,-2.5038671,-0.32947645,0.71008945,2.9587917,38.065968,4,0.12903225,12,55,0,31,4,5,0.16129032,43,0,19.725405,16.691479,12.991199,14.286246,13.414835,10.39887,5.8153839,7.4048314,0,0,0.78150851,13,0,-0.86208081,-0.3358596,-0.027877739,2.7935376,-0.96427548,-0.27461189,0.25461337,2.8861327,-0.5197289,-0.16272594,0.1582291,3.0710523,21.240376,9.0133333,5.0237813,18.485479,7.8019905,4.3319159,5.1508403,3,0,1,1,4.4917598,-4.94314,10.777625,0,1,22,1,4,6,1,4.6069999,-4.6059999,1.8035371,-1.8035371,0.23147313,0.16795741,173.43382,32.066242,0,0,0,0,9.0455017,93.214523,44.270424,0,35.725906,0,0,0,0.97667223,0.44670016,0,0.023327794,0.55329984,0.023327794,378.71091,173.21086,0,9.0455017,214.54556,9.0455017,0.46153846,0.85714287,4.6069999,-4.6059999,0.25265899,0.17585757,0.56951153,0.37002456,0.14309634,0.43048847,0.62997544,0.28739214,220.83176,143.47939,55.486526,166.92467,244.27702,111.43814,7,0,4,0.25265899,0.17585757,1,5.2571001,3.1243138,6.2486277,0,110.63747,3.185575,35.998657,7.7595162,123.50229,18.868406,82.613373,10.7687,0,51.128967,13.985298,3.185575,5.513495,142.3707,110.63747,65.11673,9.7200003,0.39893496,5.9541965,3.5020404,9.3301401,387.75641,521.43256,0,0,0,0,370.67334,0,0,407.504,2075,46,152,0.92899436,0.96472663,0.7,0,0,1 1408,S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCO)cc(cc2)C(F)(F)F,Fluphenazine,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,NA ,,Rodgers,,,,1/3,Zhu LiuR LiuZ_SIDER Rodgers(NA),Negative,0,64.729614,0,0,2,3,3,0,12,0,56,1,4,30,26,95.383171,1.7032709,0,0,22,0,3,26,0,3,1,0,1,1.346352,-2.7987814,-0.61303371,0.64472109,2.6942267,-2.9128623,-0.47438219,0.65632415,2.6303654,-2.5147822,-0.41328284,0.81235033,2.9698191,40.25238,6,0.18181819,12,59,0,33,4,7,0.21212122,47,0,21.139618,17.552906,13.405413,14.700459,14.45284,11.084111,6.3153839,7.9048314,0,0,0.78921837,15,0,-0.85830778,-0.38560665,0.03256692,2.82845,-0.96576941,-0.29981193,0.22244243,2.9057357,-0.52268744,-0.17800076,0.18710527,3.100153,23.168043,10.29244,5.6887932,20.359337,9.0025539,4.9594378,6.1095343,4,1,1,0,3.79776,-4.7406001,11.472607,0,1,22,1,4,8,1,5.2870002,-5.2859998,2.1794446,-2.1794446,0.19154897,0.18066399,182.36075,55.548306,0,0,10.324173,0,9.0455017,69.97583,44.270424,0,35.725906,0,0,7.7675405,0.93461204,0.38007879,0.018716132,0.065387972,0.61992121,0.046671841,387.88123,157.7397,7.7675405,27.137215,257.27875,19.369675,0.46666667,0.875,5.2870002,-5.2859998,0.22016266,0.15323496,0.5423786,0.36443424,0.15241267,0.45762137,0.63556576,0.30520871,225.09714,151.24693,63.254066,189.92131,263.77151,126.66724,8,0,4,0.22016266,0.15323496,1,4.6195998,28.509541,6.2486277,0,150.00331,3.185575,3.1014678,7.7595162,123.50229,18.868406,82.613373,11.37158,0,76.514191,13.985298,3.185575,5.513495,142.3707,150.00331,32.21954,29.950001,0.37824166,6.044394,3.6887107,9.5141916,415.01843,554.38397,0,0,0,0,379.13184,0,13.566921,437.53,2618,49,160,0.93841809,0.96473843,0.5,0,0,0 1409,S1c2c(N(c3c1cccc3)C[C@@H](CN(C)C)C)cc(OC)cc2,Levomepromazine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,55.345032,0,0,2,3,2,0,12,0,47,0,2,23,20,68.315956,1.4535309,0,0,19,0,0,24,0,2,1,0,1,1.741223,-2.7045894,-0.53521758,0.53438133,2.627408,-2.7559142,-0.44677392,0.66022962,2.6426468,-2.4302979,-0.34408155,0.69923884,2.9025316,34.392967,5,0.2,12,49,0,25,6,5,0.2,37,0,16.396976,15.060436,12.533015,13.828063,11.079719,8.7704449,4.9592309,6.5100031,1,0,0.69918805,10,0,-0.86346245,-0.37701476,-0.027638284,2.7251427,-0.95486665,-0.27082583,0.13112785,2.8548343,-0.5253166,-0.17782964,0.14690624,3.0193353,17.811199,7.9200001,4.1587901,15.392529,6.796587,3.5499396,4.5485506,3,0,1,0,4.3460002,-4.09201,9.7975893,0,1,16,1,3,5,0,2.9949999,-2.9949999,1.3843405,-1.3843405,0.055894546,0.25128269,132.86601,51.112381,0,0,0,0,0,107.7519,63.018105,0,0,0,0,2.503756,0.99299163,0.4850181,0.0070083723,0.0070083723,0.51498193,0,354.74838,173.27376,2.503756,2.503756,183.97839,0,0.5,1,2.9949999,-2.9949999,0.12320534,0.27045074,0.66375554,0.3024438,0.062321175,0.33624446,0.6975562,0.27392328,237.1281,108.0487,22.264374,120.12406,249.20345,97.859688,5,0,3,0.12320534,0.27045074,0.69565219,4.4956002,14.124202,3.1243138,0,36.879158,4.4107962,104.27971,0,123.50229,0,76.302483,9.8283997,0,14.124202,10.636578,5.2434282,5.513495,123.50229,36.879158,166.7238,15.71,0.45137304,5.643856,3.1184394,8.7858391,357.25217,469.80206,2.503756,0,0,0,336.32025,0,2.503756,328.47998,1130,37,120,0.52694267,0.86143762,0.2,0,0,1 1410,S1c2c(N(c3c1cccc3)C[C@@H](CN(C)C)C)cccc2,Alimemazine,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,51.449448,0,0,1,2,1,0,12,0,43,0,1,21,19,58.163239,1.3526335,0,0,18,0,0,22,0,2,0,0,1,1.7169963,-2.7046709,-0.53157663,0.59804165,2.6271236,-2.7559338,-0.43001875,0.69996953,2.6394355,-2.4302723,-0.40451306,0.73281717,2.9022236,30.290554,4,0.17391305,12,45,0,23,6,4,0.17391305,33,0,14.819627,13.729538,11.610366,12.957819,10.147867,8.2473888,5.0485473,6.6935067,1,0,0.68655652,9,0,-0.86346549,-0.33833912,0.061294727,2.6907256,-0.95486647,-0.22943656,0.14225852,2.8153849,-0.52525795,-0.18445279,0.1608282,2.9863913,15.879017,7.0507812,3.6734693,13.166779,5.7881417,2.9924839,3.6291039,2,0,1,0,4.3530002,-4.0416298,9.1127882,0,1,16,1,3,4,0,2.783,-2.7820001,1.1592891,-1.1592891,0.054659128,0.26572198,107.86836,34.123089,0,0,0,0,0,95.496994,87.527908,0,0,0,0,0,1,0.56312519,0,0,0.43687478,0,325.01636,183.0249,0,0,141.99144,0,0.44444445,0.80000001,2.783,-2.7820001,0.13259073,0.29115745,0.71502161,0.36244285,0.060798842,0.28497842,0.63755715,0.22417958,232.39371,117.79985,19.760618,92.622643,207.21651,72.86203,5,0,3,0.13259073,0.29115745,0.66666669,4.487,3.1243138,3.1243138,0,36.879158,4.4107962,68.895844,0,141.14548,0,71.059052,9.1731997,0,3.1243138,10.636578,0,5.513495,141.14548,36.879158,131.33994,6.48,0.48250595,5.523562,3.022198,8.5173368,325.01636,434.71149,0,0,0,0,308.01181,0,0,298.45401,880,33,110,0.31882954,0.34034473,0.1,0,0,0 1411,S1c2c(N(c3c1cccc3)C[C@H](CN(C)C)C)cc(cc2)C#N,Cyamemazine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,53.642654,0,0,2,3,2,0,12,0,44,0,2,23,19,62.510815,1.4207003,0,0,19,0,0,21,0,3,0,0,1,1.7416654,-2.7045455,-0.56100959,0.59997714,2.6273012,-2.7559423,-0.46334398,0.6941455,2.6393189,-2.4302614,-0.39281142,0.74447399,2.9023621,29.857347,4,0.16,12,46,0,25,6,5,0.2,33,1,16.396976,14.599401,12.033015,13.53517,11.079719,8.6316786,5.2092309,6.9182515,1,0,0.70296621,10,0,-0.86346096,-0.37920839,0.032307126,2.7043626,-0.95486647,-0.27086854,0.14619794,2.8245893,-0.52524179,-0.17787451,0.16901311,2.9996719,17.811199,7.9200001,4.1587901,14.373447,6.3249226,3.2949843,3.9526498,3,0,1,0,4.0500002,-4.39256,9.7124825,0,1,16,1,3,5,0,3.1900001,-3.1889999,1.253913,-1.253913,0.079116046,0.24566983,107.86836,52.365749,0,0,0,0,0,107.7519,63.018105,0,17.742489,0,0,0,1,0.5405429,0,0,0.45945713,0,348.74658,188.5125,0,0,160.2341,0,0.5,1,3.1900001,-3.1889999,0.15172414,0.25399813,0.62533069,0.3535158,0.10753684,0.37466928,0.6464842,0.26713246,218.08195,123.28744,37.503109,130.66464,225.45917,93.161537,5,0,3,0.15172414,0.25399813,0.69565219,4.3586841,3.1243138,3.1243138,0,84.54026,7.5963712,68.895844,0,123.50229,0,71.059052,9.6447001,0,34.18367,10.636578,19.787321,5.513495,123.50229,36.879158,131.33994,30.27,0.45137304,5.643856,3.1184394,8.7858391,348.74658,460.14157,17.742489,0,0,0,294.41183,20.299505,17.742489,323.46399,1130,37,120,0.77083981,0.73450333,0.4,0,0,1 1412,S1c2c(N(c3c1cccc3)C[C@H](N(C)C)C)cc(cc2)C(=O)CC,Propiomazine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,57.105034,0,0,2,3,2,0,12,0,48,0,2,24,20,69.60054,1.4500113,0,0,20,0,0,24,0,2,1,0,1,1.779415,-2.6862376,-0.55484229,0.5777455,2.5955944,-2.7697194,-0.4309445,0.67427522,2.6030078,-2.4000406,-0.36180702,0.75240421,2.8833859,33.434967,5,0.1923077,12,50,1,26,5,5,0.1923077,37,0,17.26722,15.560436,13.033015,14.405413,11.507239,9.2065792,5.8616428,7.5504432,1,0,0.7024073,10,0,-0.85931802,-0.36220855,0.0019682162,2.7315066,-0.96656042,-0.24323978,0.14357753,2.8506539,-0.5209589,-0.170361,0.17231594,3.0324078,18.781065,8.1314831,4.0655999,15.683545,6.7340012,3.3467314,4.4005423,3,0,1,0,4.3800001,-4.4793401,10.172298,0,1,16,1,3,5,1,3.2030001,-3.2019999,1.3929685,-1.3929685,0.1169837,0.21855444,121.52801,29.857702,0,8.458519,0,0,0,114.24467,75.27301,0,0,0,13.566921,0,0.96261823,0.55957144,0.037381768,0.037381768,0.44042858,0,349.36191,203.08459,13.566921,13.566921,159.84422,0,0.5,1,3.2030001,-3.2019999,0.13206369,0.25296688,0.71178448,0.32819623,0.091829404,0.28821552,0.67180377,0.19638611,258.32712,119.11187,33.327538,104.60172,243.81696,71.274185,5,1,3,0.13206369,0.25296688,1,4.8320999,3.1243138,8.8119249,3.9819686,18.439579,27.047791,68.895844,0,123.50229,18.868406,104.38506,10.17845,23.862217,3.1243138,6.2257819,7.1675434,5.513495,142.3707,24.12719,164.66594,23.549999,0.43739632,5.7004399,3.1322351,8.9142542,362.92883,484.74866,13.566921,0,0,0,323.82031,8.458519,13.566921,340.491,1250,41,126,0.30239916,0.52030772,0.5,0,0,0 1413,S1c2c(N(c3c1cccc3)C[C@H](N(CC)CC)C)cccc2,Ethopropazine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,54.543034,0,0,2,3,1,0,12,0,46,0,1,22,20,61.334126,1.3333505,0,0,19,0,0,24,0,2,0,0,1,1.7411435,-2.728852,-0.53157628,0.59804189,2.6321623,-2.8007765,-0.43001875,0.69996953,2.6184206,-2.4446559,-0.40451306,0.73281717,2.9147577,32.476967,5,0.20833333,12,48,0,24,6,5,0.20833333,36,0,15.526733,14.436645,12.317472,13.664926,10.740713,8.9333534,6.0545125,7.699472,1,0,0.68057793,9,0,-0.85644567,-0.33833826,0.061294779,2.7428792,-0.9664501,-0.22925481,0.14225852,2.8512905,-0.5227114,-0.18484767,0.1608282,3.0333736,16.84375,7.7134986,3.5916824,14.093776,6.3959832,2.9586957,4.0974345,2,0,1,1,4.697,-4.61972,9.5899878,0,1,16,1,3,5,1,2.783,-2.7820001,1.2055008,-1.2055008,0.052563827,0.24797247,106.35277,34.123089,0,0,0,0,0,94.151939,106.27559,0,0,0,0,0,1,0.58793062,0,0,0.41206941,0,340.90338,200.42754,0,0,140.47586,0,0.44444445,0.80000001,2.783,-2.7820001,0.13259073,0.29115745,0.81671184,0.345552,0.05796545,0.18328816,0.65444797,0.1253227,278.41983,117.79985,19.760618,62.483551,223.10353,42.722935,5,0,3,0.13259073,0.29115745,1,5.0195999,3.1243138,3.1243138,3.9819686,55.318733,0,3.1014678,0,141.14548,0,137.71107,9.6396999,0,3.1243138,6.2257819,3.9819686,5.513495,141.14548,55.318733,132.19759,6.48,0.46637034,5.5849624,3.0276949,8.6600313,340.90338,459.14066,0,0,0,0,323.82031,0,0,312.48099,988,37,114,0.28711614,0.21032186,0.1,0,0,0 1414,S1c2c(N(c3c1cccc3)C[C@H]1C3CCN(C1)CC3)cccc2,Mequitazine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,54.969444,0,0,2,3,1,0,12,0,45,0,1,23,21,60.587334,1.3463851,0,0,20,0,0,22,0,2,0,0,1,1.3609023,-2.9089227,-0.58061534,0.63053554,2.8352292,-2.932296,-0.46957743,0.73238212,2.8416429,-2.6404791,-0.43601561,0.78117543,3.1000662,30.290554,2,0.074074075,12,49,0,27,3,2,0.074074075,37,0,15.225404,14.135316,12.016144,13.363597,11.382143,9.5578966,6.621027,8.2659864,1,0,0.70752913,9,0,-0.85803515,-0.3831535,0.062100142,2.890094,-0.95439208,-0.26984254,0.14794856,2.9751344,-0.5237847,-0.19126411,0.17508979,3.1622276,15.270233,6.3786983,2.8061225,12.882611,5.3372879,2.3333988,2.9894869,2,0,1,0,4.3070002,-4.4919701,9.6470871,0,1,25,0,5,6,2,2.783,-2.7820001,1.1705126,-1.1705126,0.054135032,0.25799358,107.86836,34.123089,0,0,0,0,0,92.806892,68.780235,0,0,0,0,0,1,0.53227448,0,0,0.46772552,0,303.57858,161.58713,0,0,141.99144,0,0.44444445,0.80000001,2.783,-2.7820001,0.13259073,0.29115745,0.76108354,0.38803744,0.065092266,0.23891646,0.61196256,0.17382419,231.04866,117.79985,19.760618,72.529915,185.77872,52.769299,5,0,5,0.13259073,0.29115745,0.60869563,4.6311002,3.1243138,3.1243138,0,73.758316,8.8215923,3.1014678,0,141.14548,37.736813,37.733036,9.6667995,0,3.1243138,15.047374,0,5.513495,178.88228,73.758316,32.21954,6.48,0.47555268,5.7548876,3.0305686,8.7847147,303.57858,455.77768,0,0,0,0,285.22897,0,0,322.47598,1086,39,132,0.21315679,0.43236506,0.1,0,0,1 1415,S1c2c(N(c3ncccc13)CCCN(C)C)cccc2,Prothipendyl,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,47.029068,0,0,1,2,2,0,12,0,39,0,2,20,16,56.665176,1.4529532,0,0,16,0,0,19,0,3,0,0,1,1.6710315,-2.6541851,-0.54942358,0.60961992,2.5668771,-2.7074506,-0.43716383,0.71631557,2.5931039,-2.3735898,-0.39319047,0.75902587,2.849149,28.330933,4,0.18181819,12,41,0,22,6,4,0.18181819,29,0,13.949383,12.729157,10.162772,11.380469,9.7540197,7.7133389,4.032692,5.3914113,0,0,0.71139133,9,0,-0.86387086,-0.3564077,0.04870097,2.579524,-0.95431906,-0.25607461,0.14557272,2.7037237,-0.51967961,-0.17614192,0.16881001,2.8794174,14.917356,6.8400002,3.4425001,12.511878,5.6804657,2.8382494,3.5536647,3,0,1,0,3.168,-2.8929801,8.5081491,0,1,16,1,3,4,0,3.1029999,-3.102,1.2105294,-1.2105294,0.10524639,0.25468245,96.191628,29.857702,11.190562,0,0,0,0,117.39063,44.270424,0,0,5.6825762,0,0,0.98134315,0.54941785,0.018656872,0.018656872,0.45058212,0,298.90094,167.34363,5.6825762,5.6825762,137.23988,0,0.44444445,0.80000001,3.1029999,-3.102,0.13213019,0.26112187,0.64050657,0.32494411,0.083534375,0.35949346,0.67505592,0.27595907,195.08774,98.972618,25.443193,109.49578,205.6109,84.052589,5,0,3,0.13213019,0.26112187,1,3.6359999,3.1243138,19.909843,0,36.879158,0,68.895844,0,123.07346,18.868406,37.304211,8.4980001,0,19.909843,6.2257819,0,5.0846677,141.94186,36.879158,98.013916,19.370001,0.49991596,5.4594316,3.031215,8.3633738,304.58353,401.20676,5.6825762,0,0,0,274.18628,11.190562,5.6825762,285.41501,789,31,104,0.29591128,0.68994534,0.0,0,0,0 1416,S1c2c(Nc3c1cccc3)cccc2,Phenothiazine,0,Zhu LD,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,31.121138,0,0,1,1,0,0,12,0,23,1,1,14,13,32.49305,1.4127413,0,0,12,0,0,9,0,1,0,0,1,1.7016906,-2.353457,-0.66118687,0.70069247,2.2839401,-2.1942885,-0.50936967,0.83546662,2.5356586,-1.9772983,-0.46831787,0.89781493,2.6723969,12.778863,0,0,12,25,0,16,1,0,0,13,0,9.3804693,8.3435469,6.6188021,7.9662552,6.932653,5.3794456,3.6547005,5.2996597,0,0,0.74186087,7,0,-0.79486316,-0.40568292,0.071630441,2.2712801,-0.89525932,-0.22763602,0.20024773,2.5020177,-0.4083201,-0.18589716,0.24192454,2.6223841,9.2421875,3.8677685,1.76,6.9104104,2.8207364,1.2591673,1.3923177,1,1,1,0,3.3429999,-3.6092501,6.0467281,0,1,16,1,3,0,0,2.0039999,-2.003,0.76263666,-0.76263666,0.17523746,0.33665851,21.768305,34.123089,8.6190128,0,0,0,0,49.019615,68.780235,0,0,0,0.13689101,0,0.9992497,0.64641595,0.00075030496,0.00075030496,0.35358408,0,182.31026,117.93674,0.13689101,0.13689101,64.510406,0,0.42857143,0.75,2.0039999,-2.003,0.1996008,0.29955068,0.84369981,0.64641595,0.10905903,0.15630019,0.35358408,0.047241151,153.93062,117.93674,19.897509,28.516521,64.510406,8.6190128,4,0,3,0.1996008,0.29955068,1,3.8947999,0,18.01075,0,0,0,3.1014678,0,141.14548,0,37.733036,6.0290699,0,0,3.1014678,0,23.524246,141.14548,0,32.21954,12.03,0.64206427,5,2.5695729,7.3165565,182.44714,268.61777,0,0,0,5.6825762,167.99689,0,5.6825762,199.27699,279,21,76,0.33338782,0.061139531,0.0,0,0,1 1417,S1c2c(cc(S(=O)(=O)N(C)C)cc2)\C(\c2c1cccc2)=C/CCN1CCN(CC1)C,Thiothixene,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,0,Ekins,,,,,,,0/3,Zhu LiuZ_SIDER Ekins Rodgers(NA),Negative,0,70.520996,0,0,3,4,4,0,12,0,59,0,4,30,24,93.397682,1.5830115,0,0,23,0,0,29,0,3,2,0,2,1.4179702,-2.7830544,-0.4629434,0.52671546,2.669975,-2.892838,-0.36040959,0.63535023,2.5914569,-2.4956377,-0.28674471,0.68298495,2.9483583,46.399002,5,0.15151516,12,62,1,33,4,5,0.15151516,49,0,21.302753,19.46907,14.861443,16.363596,14.358211,12.569927,6.2623076,8.1910715,0,0,0.74734724,14,0,-0.86177963,-0.37209076,-0.020567598,2.8131127,-0.96358585,-0.31415033,0.09643735,2.8848972,-0.51532739,-0.15078735,0.13980299,3.0944631,23.168043,9.8680553,5.1679688,21.278419,9.0356083,4.7218108,6.4087825,5,0,1,0,2.756,-3.9858999,12.512128,0,1,23,1,4,6,0,5.3769999,-5.3759999,1.7686609,-1.7686609,0.15994784,0.17126937,188.47299,46.377991,0,0,0,4.1846013,0,107.34427,68.780235,0,0,32.016521,0,0,0.91904515,0.46545598,0.071597047,0.080954872,0.53454399,0.0093578268,410.97546,208.14102,32.016521,36.201126,239.03558,4.1846013,0.5,1,5.3769999,-5.3759999,0.26910916,0.1579241,0.53079981,0.34932399,0.14319184,0.46920019,0.65067601,0.32600835,237.36125,156.20952,64.032043,209.81534,290.9671,145.78329,7,0,4,0.26910916,0.1579241,0.43333334,3.2879901,0,55.938877,6.6407428,95.383469,6.37115,103.34377,0,141.14548,18.868406,32.21954,12.24518,48.171688,7.7671885,7.8377767,6.37115,0,160.01389,92.197891,137.55185,43.860001,0.37824166,6.044394,3.5676014,9.5337143,447.17661,593.61432,32.016521,0,0,0,384.41241,10.105608,32.016521,443.63599,2491,52,162,0.49073857,0.76179653,0.4,1,1,0 1418,S1c2c(cc(cc2)C(F)(F)F)\C(\c2c1cccc2)=C/CCN1CCN(CC1)CCO,Flupenthixol,0,Zhu LD,,,,,,,,,0,LiuZ_Pfizer,,,,,,,,,,,,0/3,Zhu LiuZ_Pfizer Ekins,Negative,0,64.722824,0,0,2,3,3,0,12,0,55,1,4,30,27,91.081566,1.6560285,0,0,23,0,3,25,0,2,1,0,1,1.3469099,-2.7925243,-0.61531109,0.6543017,2.6860998,-2.9085729,-0.49163741,0.66942269,2.5976768,-2.5080178,-0.43848509,0.82506388,2.9614282,37.179176,5,0.15151516,12,58,1,33,4,6,0.18181819,45,0,21.139618,17.475935,13.775657,15.27781,14.45284,11.017593,7.0123076,8.9797468,0,0,0.78291768,15,0,-0.85782111,-0.38509151,0.062026951,2.7875881,-0.96531403,-0.27629101,0.23910521,2.8657773,-0.52058583,-0.18534423,0.17925389,3.0591166,23.168043,10.29244,5.6887932,19.799198,8.7458115,4.814465,5.7720022,3,1,1,0,4.2507601,-4.9263501,11.581231,0,1,23,1,4,7,1,5.0619998,-5.0619998,2.0515728,-2.0515728,0.20347306,0.19192454,147.23856,59.813694,0,0,10.324173,0,9.0455017,64.34655,68.780235,0,35.725906,0,0,7.7675405,0.93266904,0.43821776,0.019272277,0.067330956,0.56178224,0.048058681,375.90494,176.62022,7.7675405,27.137215,226.42192,19.369675,0.46666667,0.875,5.0619998,-5.0619998,0.22994864,0.16001581,0.53110641,0.411149,0.18734758,0.46889359,0.58885098,0.28154603,214.05827,165.71037,75.508972,188.98389,237.33177,113.47491,8,0,4,0.22994864,0.16001581,1,4.7304902,25.385227,6.2486277,0,134.7493,9.5567245,3.1014678,7.7595162,141.14548,18.868406,77.099884,11.27268,0,76.514191,14.046559,9.5567245,0,160.01389,131.56372,32.21954,26.709999,0.37824166,6.044394,3.6887107,9.5141916,403.04214,555.00854,0,0,0,0,367.86734,0,13.566921,434.526,2618,49,160,0.49390197,0.75974697,0.5,1,0,0 1419,S1c2c(cccc2)C(=Nc2c1cccc2)N1CCN(CC1)CCOCCO,Quetiapine,1,Zhu Calibration,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,61.433826,0,0,2,3,4,0,12,0,52,1,5,27,21,81.332909,1.5640944,0,0,21,0,0,25,0,3,2,0,1,1.3488395,-2.7651496,-0.60075724,0.63307065,2.6697001,-2.891181,-0.46311706,0.68218321,2.5552218,-2.4800014,-0.42137501,0.82468188,2.9463594,36.806175,6,0.2,12,55,1,30,7,6,0.2,42,0,18.47648,16.197504,12.775657,14.200459,13.347668,10.274982,5.9047008,7.6329932,0,0,0.73366708,15,0,-0.86423558,-0.40742087,0.061931245,2.7650857,-0.96714073,-0.27853799,0.139897,2.8115888,-0.51904643,-0.18612812,0.17022376,3.0502119,20.280001,10.15625,5.1358023,16.945499,8.4244232,4.2369428,5.2872615,5,1,1,0,2.5339999,-4.5302401,11.018388,0,1,23,1,4,8,0,4.8709998,-4.8699999,2.1545365,-2.1545365,0.097233847,0.18228753,102.13168,128.33038,11.190562,0,10.324173,0,0,36.764713,81.035141,0,0,5.6825762,0,10.271297,0.93187457,0.34675431,0.041360151,0.068125397,0.65324569,0.026765248,359.45248,133.75372,15.953873,26.278046,251.97679,10.324173,0.46666667,0.875,4.8709998,-4.8699999,0.084992811,0.16632444,0.56434679,0.34675431,0.092589229,0.43565318,0.65324569,0.34306395,217.68579,133.75372,35.714489,168.04472,251.97679,132.33025,8,0,4,0.084992811,0.16632444,1,2.8559999,25.385227,8.5765476,10.999887,154.97667,3.185575,19.886997,0,141.14548,0,34.976288,10.91228,10.999887,48.419384,3.1014678,3.185575,2.7567475,141.14548,157.30458,32.21954,48.299999,0.41024774,5.9068904,3.6005714,9.1918554,385.73053,522.73846,8.1863317,0,0,0,331.17883,11.190562,21.753254,383.51599,1956,45,140,0.19795606,0.91659647,0.4,0,0,1 1420,S1c2c(cccc2)C(=O)Cc2cc(ccc12)[C@H](C(O)=O)C,Zaltoprofen,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,44.561104,0,0,1,1,3,0,12,0,35,2,5,21,16,51.980183,1.4851481,0,0,17,0,0,14,0,0,3,0,1,1.6886353,-2.4341948,-0.62712008,0.66963321,2.4846246,-2.3918984,-0.49497411,0.75955856,2.5645893,-2.1873441,-0.43796924,0.86190754,2.7555776,19.500898,2,0.086956523,12,37,2,23,3,2,0.086956523,23,0,14.982763,12.314364,9.8259087,11.275657,10.058551,7.5337915,5.6771913,7.5100031,1,0,0.77424949,10,0,-0.74347335,-0.44894415,0.066569015,2.5552349,-0.87408334,-0.30762306,0.17644541,2.6816697,-0.50088799,-0.21594557,0.25214082,2.8576579,15.879017,6.6299357,3.3471074,12.297009,5.0637193,2.5292869,2.9651713,3,1,1,0,3.9549999,-4.95156,8.3911343,0,1,17,1,3,2,0,3.3299999,-3.3310001,1.4619416,-1.4619416,0.18249397,0.22628759,44.871372,29.857702,0,8.458519,10.324173,14.708499,0,47.674564,81.035141,0,0,0,27.133842,7.7675405,0.77951753,0.60188454,0.12839352,0.2204825,0.39811546,0.092088982,211.89729,163.61108,34.901382,59.934055,108.22027,25.032671,0.5,1,3.3299999,-3.3310001,0.1978979,0.19513659,0.64369637,0.53291649,0.20108792,0.35630366,0.46708351,0.15521574,174.97684,144.8634,54.661999,96.854507,126.96794,42.192505,5,1,3,0.1978979,0.19513659,1,3.7646699,0,13.433075,23.862217,25.385227,33.418941,21.969873,4.4107962,123.50229,0,65.545555,8.1093302,47.724434,0,28.486694,13.967521,0,142.3707,13.433075,65.545555,54.369999,0.48250595,5.523562,3.1119924,8.4936209,271.83136,385.35638,13.566921,0,0,0,192.84038,23.167019,40.700764,298.362,888,38,112,0.13950782,0.25984171,0.1,0,0,1 1421,S1c2c(cccc2)C(c2c1cccc2)C[C@H]1CCCN(C1)C,Metixene,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,54.53624,0,0,2,3,1,0,12,0,45,0,1,22,21,56.652901,1.2589533,0,0,20,0,0,23,0,1,0,0,1,1.497745,-2.8180013,-0.54938972,0.60216779,2.7437909,-2.8113618,-0.45383003,0.69633019,2.8131876,-2.5505071,-0.42272809,0.73404169,3.008606,29.403761,2,0.079999998,12,48,0,25,4,2,0.079999998,36,0,14.940947,13.980995,12.309036,13.656489,10.809663,9.1694584,6.8650441,8.5993195,1,0,0.68503088,9,0,-0.859707,-0.36572251,0.060985126,2.8481493,-0.95295924,-0.23900804,0.14231418,2.9699831,-0.52786523,-0.18508711,0.16180113,3.1186051,15.5232,6.8571429,3.2986112,13.321311,5.8391418,2.7931864,3.5356829,1,0,1,1,5.0040002,-4.3947902,9.5362701,0,1,22,1,4,4,1,2.5009999,-2.5009999,1.0672237,-1.0672237,0.058910441,0.28585073,85.54232,34.123089,0,0,0,0,0,91.461838,93.290039,0,0,0,0,0,1,0.60690337,0,0,0.39309663,0,304.4173,184.75188,0,0,119.66541,0,0.44444445,0.80000001,2.5009999,-2.5009999,0.1147541,0.32387045,0.77207619,0.40147829,0.06491293,0.22792384,0.59852171,0.16301091,235.03333,122.21693,19.760618,69.383957,182.20036,49.623337,5,0,4,0.1147541,0.32387045,0.59090906,5.0149999,0,3.1243138,0,36.879158,10.781946,35.998657,4.4107962,141.14548,56.605217,32.21954,9.3689003,0,3.1243138,7.5122638,10.781946,0,197.75069,36.879158,65.11673,3.24,0.47938794,5.643856,3.0298119,8.6543236,304.4173,451.77087,0,0,0,0,285.3559,0,0,309.47699,982,36,120,0.42957118,0.40888399,0.0,0,0,0 1422,S=C(N(CC(O)=O)C)c1c2c(ccc1)c(C(F)(F)F)c(OC)cc2,Tolrestat,,,,,1,1,LiuR_2015,,,,,,,,,1,Ekins,,,,1,1,Chen,3/3,LiuR Ekins Chen,Positive,1,45.572102,0,0,2,3,3,0,10,0,38,2,5,24,17,72.608505,1.91075,0,0,16,0,3,14,0,1,3,0,1,2.1857901,-2.4746635,-0.50026417,0.47281125,2.4242778,-2.6109049,-0.44679824,0.55728656,2.526726,-2.1745238,-0.29543346,0.64318472,2.7218542,24.907898,5,0.2,11,39,2,25,4,6,0.23999999,26,0,18.06855,13.66342,9.5938578,10.784093,11.162921,7.2147245,4.0082541,5.4965835,0,0,0.87221187,11,0,-0.83472341,-0.40178174,0.04065812,2.5338008,-0.96764624,-0.28251773,0.22569062,2.6713414,-0.49408343,-0.18107644,0.19796114,2.8445277,20.313601,8.1314831,4.6011772,16.128283,6.3869691,3.5861154,4.2921181,4,1,1,0,3.2737601,-5.8775702,8.7050791,0,1,11,1,2,4,0,4.5359998,-4.5370002,2.0321536,-2.0321536,0.2068508,0.17091903,37.793816,66.513245,31.384512,0,10.324173,14.708499,9.0455017,50.794827,49.019615,0,35.725906,0,13.566921,10.271297,0.82404166,0.48421505,0.072423942,0.17595835,0.51578498,0.1035344,271.2319,159.37857,23.838217,57.916389,169.76974,34.078175,0.45454547,0.83333331,4.5359998,-4.5370002,0.25661376,0.14547057,0.40716362,0.46918574,0.27631506,0.59283638,0.53081423,0.31652132,134.01721,154.4317,90.948639,195.13109,174.71661,104.18246,6,0,2,0.25661376,0.14547057,1,3.8706,10.999887,11.583127,23.862217,43.824806,6.37115,68.281059,7.7595162,93.361847,0,95.315796,8.7585802,23.862217,59.004543,33.144741,11.614578,5.1459289,88.215919,26.898392,113.47308,81.860001,0.42571631,5.643856,3.2063468,8.9009676,329.14832,409.70776,31.384512,0,0,0,230.96396,25.887869,58.518353,357.35199,1266,41,124,0.27332571,0.2269713,0.3,0,0,1 1423,S=C(N)C,Thioacetamide,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,10.853965,1,1,0,0,1,0,0,0,9,1,2,4,1,14.919684,1.6577427,0,0,2,0,0,5,0,1,0,0,1,2.5914834,-2.2683909,-0.13703541,0.26788741,2.1458266,-2.4870231,-0.037655052,0.43156531,2.1889362,-1.9346321,0.055070762,0.41923317,2.4954801,5.9460349,0,0,0,8,1,3,2,0,0,7,0,3.5773504,3.3020952,1.5,1.5773503,1.7320508,1.4010476,0.5,0.57735026,0,0,0.81686896,2,0,-0.83938771,-0.22538188,0.029168615,1.5056934,-1.3700505,-0.15107915,0.19946706,1.5657678,-0.46584153,-0.057443332,0.235842,1.8598697,4,1.3333334,0,4.1861248,1.4241805,0,1.4904493,1,2,1,0,-0.58700001,-0.92984998,2.0949652,0,1,0,1,0,0,0,1.1799999,-1.1799999,0.4325006,-0.4325006,0.28383037,0.73009378,12.796158,0,48.622536,0,0,0,0,18.747677,8.6756124,0,0,0,0,6.6511192,0.93034977,0.35682586,0.069650255,0.069650255,0.64317411,0,88.841988,34.074409,6.6511192,6.6511192,61.418694,0,0.5,1,1.1799999,-1.1799999,0.32118645,0.67796612,0.33032578,0.39830762,0.39830762,0.66967422,0.60169238,0.2713666,31.543835,38.035629,38.035629,63.949268,57.457474,25.913639,1,0,0,0.32118645,0.67796612,1,0.2924,32.897186,0.71334887,0,0,0,0,0,0,0,78.518044,2.2460401,0,0,0,0,32.897186,0,0.71334887,78.518044,58.110001,0.95443398,2.5849626,1,3.5032582,95.493103,91.979263,31.384512,0,0,17.742489,29.408449,8.6756124,49.126999,75.135002,9,0,12,0.27023214,0.00049560756,0.0,0,0,1 1424,S=C(N)c1cc(ncc1)CC,Ethionamide,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,NA ,,Rodgers,,,,3/4,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA),Positive,1,25.847931,1,1,0,0,2,0,6,0,21,1,3,11,7,33.019386,1.5723517,0,0,8,0,0,10,0,2,0,0,1,2.3716021,-2.3994529,-0.47634202,0.48869017,2.3688979,-2.4552283,-0.43380955,0.59118766,2.4532566,-2.1517503,-0.24662434,0.74428636,2.6319315,12.73207,2,0.18181819,6,21,1,11,3,2,0.18181819,14,0,8.2675848,7.1884665,4.9391575,5.5604777,5.236382,3.8928721,2.5100188,3.1734333,0,0,0.74783158,6,0,-0.82719272,-0.36299899,0.032634787,2.1216404,-1.3702534,-0.30340391,0.13234834,2.204917,-0.51294291,-0.12515992,0.21973433,2.4294858,9.090909,4.1326532,2.5,7.2026725,3.1896665,1.884683,2.0885568,2,2,1,0,0.61400002,-1.94741,4.9146881,0,1,6,1,1,2,0,2.0999999,-2.0999999,0.77086508,-0.77086508,0.15965642,0.40413529,44.772396,12.796158,48.622536,0,0,0,0,44.095272,18.747677,0,0,0,5.6825762,6.6511192,0.93199623,0.41449845,0.068003803,0.068003803,0.58550155,0,169.03404,75.176643,12.333695,12.333695,106.19109,0,0.5,1,2.0999999,-2.0999999,0.17619048,0.38095239,0.61607367,0.37618604,0.24104732,0.3839263,0.62381393,0.14287899,111.73589,68.228012,43.718208,69.631844,113.13972,25.913639,3,0,1,0.17619048,0.38095239,1,1.27817,32.897186,17.498878,0,0,5.9423227,18.868406,0,52.500725,0,78.518044,4.9503398,0,16.78553,0,5.9423227,32.897186,71.369133,0.71334887,78.518044,71,0.68403846,4.4594316,2.4086046,6.6027679,181.36774,222.30675,37.067089,0,0,17.742489,106.04153,8.6756124,54.809578,166.248,156,13,50,0.10040882,0.0055434871,0.0,0,0,1 1425,S=C(Oc1cc2c(cc1)cccc2)N(C)c1cc(ccc1)C,Tolnaftate,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,49.57748,0,0,2,2,1,0,16,0,39,0,1,22,18,55.933197,1.4341846,0,0,19,0,0,17,0,1,1,0,1,1.4776421,-2.4121511,-0.58629882,0.61527038,2.3132415,-2.483125,-0.50545019,0.72261536,2.4309144,-2.0678844,-0.42089316,0.78674334,2.667527,23.62052,3,0.125,17,41,1,24,2,4,0.16666667,23,0,15.526733,13.43106,11.350853,13.242276,10.63103,7.5517993,5.6367512,7.9931664,0,0,0.71117496,12,0,-0.81066769,-0.3838045,0.064407423,2.4190376,-1.0007792,-0.25994819,0.14793903,2.5843129,-0.47932383,-0.18905778,0.20058522,2.7552567,16.84375,7.7134986,4.3083901,12.476427,5.6251693,3.1065576,3.1900916,2,0,1,0,5.3340001,-7.1138301,9.4099092,0,1,17,1,3,3,1,2.8829999,-2.8829999,1.2089473,-1.2089473,0.11014348,0.25590113,32.291866,70.30336,31.384512,0,0,0,0,97.631599,85.784325,0,0,0,0,2.503756,0.99217331,0.5811817,0.007826698,0.007826698,0.41881832,0,317.39566,185.91968,2.503756,2.503756,133.97974,0,0.5,1,2.8829999,-2.8829999,0.20464794,0.16545266,0.77476501,0.53423274,0.10593413,0.22523502,0.46576723,0.11930088,247.84688,170.90076,33.888268,72.052551,148.99867,38.16428,6,0,3,0.20464794,0.16545266,1,4.9483199,14.124202,2.7712021,0,0,3.185575,32.897186,0,199.22096,0,86.518219,9.6757002,0,10.999887,3.1243138,8.4290028,7.9026761,194.07503,2.7712021,111.41523,44.560001,0.46637034,5.5849624,3.3780255,8.6016912,319.89941,432.26633,31.384512,0,0,0,258.98505,17.429348,31.384512,307.41699,1136,33,114,0.53311652,0.34122804,0.8,0,0,0 1426,S=C1N(C=CN1C)C(OCC)=O,Carbimazole,1,Zhu LD,1,Fourches,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,25.691931,1,1,0,0,2,0,0,0,22,0,2,12,5,41.236729,1.8743968,0,0,7,0,0,10,0,2,2,0,1,2.4360564,-2.3912153,-0.21231115,0.056362495,2.4076266,-2.4853392,-0.068616472,0.37787583,2.3752894,-2.1505487,0.065763168,0.52299559,2.7236867,18.906071,2,0.16666667,0,22,3,12,3,3,0.25,19,0,9.1378279,7.7974758,4.8618073,5.276021,5.6639023,3.9841678,1.0404401,1.2071068,0,0,0.81932843,7,0,-0.82676363,-0.37164998,-0.10363751,2.1142218,-0.97165668,-0.30549264,-0.00079093291,2.1064425,-0.51359916,-0.11705947,0.24882902,2.4121461,10.083333,4.296875,2.25,8.3722715,3.5016406,1.8067379,2.4430571,4,0,1,0,0.043000001,-1.84375,4.8174834,0,1,5,1,1,1,0,2.1600001,-2.1600001,1.0904063,-1.0904063,0.34095031,0.27303252,72.250771,32.012836,31.384512,0,0,0,19.199511,41.986366,0,0,0,13.566921,2.503756,0,0.83433813,0.27269033,0.075482972,0.16566187,0.7273097,0.090178907,177.63449,58.057045,16.070677,35.270187,154.84763,19.199511,0.42857143,0.75,2.1600001,-2.1600001,0.3611111,0.2638889,0.44570825,0.3802031,0.22289406,0.55429178,0.61979687,0.33139768,94.893372,80.947021,47.455189,118.01131,131.95766,70.556114,4,0,1,0.3611111,0.2638889,1,1.1464,0,13.849786,10.999887,20.926258,0,32.897186,0,34.428715,0,102.38026,4.8362999,34.862103,6.2486277,0,0,0,34.428715,28.527416,111.41523,64.870003,0.65002245,4.5849624,2.5394223,6.8563161,212.90468,227.30202,44.951431,0,0,0,125.9654,34.869892,44.951431,186.235,199,15,56,0.030335972,0.0073501468,0.0,0,0,1 1427,S=C1N=C(Nc2nc[nH]c12)N,Thioguanine,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,5,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,0,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,20.533964,0,0,2,3,4,0,5,0,16,4,8,11,1,29.171078,1.8231924,0,0,5,0,0,5,0,5,0,0,1,2.0772169,-2.286772,-0.47971606,0.76773775,2.2532532,-2.5637548,-0.44316995,0.79075611,2.2416668,-1.8959922,-0.33909759,0.99691433,2.6240349,9.9060354,0,0,5,17,2,12,2,0,0,10,0,7.8449349,6.2738724,2.5773504,3.0165079,5.2708569,3.368742,0.5,0.66666669,0,0,0.91338491,5,0,-0.83357733,-0.40797782,0.18007888,2.0251055,-1.3706659,-0.46513408,0.26725334,2.0393455,-0.44222927,-0.1849039,0.38736638,2.3746889,7.6388888,2.8027682,1.322314,5.3574767,1.8870558,0.85798371,0.91907787,5,4,1,0,-1.053,-2.46034,4.109179,0,1,10,1,2,0,0,3.2260001,-3.2260001,1.4644612,-1.4644612,0.13677165,0.25224054,8.6756124,27.936478,35.649899,45.666615,15.681574,0,0,0,0,0,0,11.365152,0,6.9249015,0.77635562,0.12040833,0.12040833,0.22364435,0.87959164,0.10323601,117.9286,18.290054,18.290054,33.971626,133.61018,15.681574,0.40000001,0.66666669,3.2260001,-3.2260001,0.20954743,0.26348418,0.16878976,0.37022474,0.37022474,0.83121026,0.62977523,0.46098548,25.639204,56.237225,56.237225,126.26102,95.663002,70.023804,3,0,2,0.20954743,0.26348418,1,-0.17460001,32.897186,37.408722,16.78553,0,2.7567475,16.78553,0,16.78553,0,47.519951,4.55338,0,33.57106,16.78553,2.7567475,53.235859,16.78553,2.6124415,45.192028,111.18,0.71860999,4.5849624,2.1262929,6.6318021,151.90024,183.05098,37.067089,0,0,23.425066,6.6995511,60.338268,71.857307,167.196,138,14,58,0.070525818,0.012299625,0.0,0,0,1 1428,S=C1N=CNc2nc[nH]c12,Mercaptopurine,1,Zhu Calibration,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,8/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,18.767172,0,0,1,1,4,0,5,0,14,3,7,10,1,25.693329,1.8352377,0,0,5,0,0,4,0,4,0,0,1,2.0729733,-2.2263625,-0.57123917,0.74278975,2.2206848,-2.2988844,-0.58952075,0.81573319,2.2433617,-1.8295013,-0.41818142,0.974805,2.5939441,9.4728279,0,0,5,15,2,11,1,0,0,8,0,6.9746914,5.7738724,2.6547005,3.1462643,4.8770099,3.1533341,0.5,0.66666669,0,0,0.90379697,4,0,-0.83298999,-0.39745033,0.17921452,1.9636152,-0.99453753,-0.46414605,0.27799532,2.0114238,-0.44205552,-0.17638052,0.4061099,2.3189111,6.6942148,2.5599999,1.12,4.7947936,1.7565725,0.74167001,0.84224021,4,2,1,0,-0.73400003,-2.40941,3.8727276,0,1,10,1,2,0,0,2.3759999,-2.3759999,1.1380622,-1.1380622,0.14782953,0.30073979,8.6756124,49.173405,39.915283,28.428589,0,0,0,0,0,0,0,11.365152,0,0.27378201,0.91555697,0.08444301,0.08444301,0.08444301,0.91555697,0,126.19289,11.638934,11.638934,11.638934,126.19289,0,0.25,0.33333334,2.3759999,-2.3759999,0.28451177,0.27819866,0.21696433,0.35975802,0.35975802,0.78303564,0.64024198,0.42327765,29.904591,49.586105,49.586105,107.92723,88.24572,58.341129,3,0,2,0.28451177,0.27819866,1,0.53899997,0,35.509628,33.57106,0,2.7567475,16.78553,0,16.78553,0,47.519951,4.2403402,0,33.57106,16.78553,2.7567475,20.338671,16.78553,0.71334887,61.977558,85.160004,0.76016748,4.4594316,1.9512278,6.3517823,137.83182,168.37964,37.067089,0,0,5.6825762,6.6995511,69.447212,54.114815,152.181,105,12,52,0.056565579,0.0051351255,0.0,0,0,1 1429,S=C1NC(=CC(=O)N1)CCC,Propylthiouracil,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,NA ,,Rodgers,1,1,Chen,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA) Chen,Positive,1,24.889931,1,1,0,0,2,0,0,0,21,2,4,11,5,37.367901,1.7794238,0,0,7,0,0,10,0,2,1,0,1,2.3322506,-2.5495169,-0.38557881,0.44099015,2.4914856,-2.633779,-0.31741503,0.49512523,2.6256549,-2.2842309,-0.097229972,0.67504746,2.7702999,14.35007,2,0.18181819,0,21,3,11,4,2,0.18181819,18,0,8.2675848,7.124557,4.4915638,4.8533711,5.2195454,3.9545071,2.1380105,2.4318516,0,0,0.79769802,6,0,-0.82029104,-0.37479493,0.079451837,2.18646,-1.1778173,-0.3534503,0.10746768,2.2358308,-0.52401912,-0.11415024,0.21841289,2.4716697,9.090909,4.1326532,2.8444445,7.4084296,3.2915957,2.219502,2.2168686,3,2,1,0,0.75999999,-2.67116,4.6406789,0,1,6,1,1,2,0,2.1440001,-2.1440001,0.98214048,-0.98214048,0.25490633,0.32895228,61.978783,4.2653861,40.003525,8.6190128,0,12.949531,0,8.701313,27.44899,0,0,0,13.703812,0.13689101,0.84932989,0.28115281,0.077841051,0.1506701,0.71884716,0.072829038,151.01701,49.991009,13.840703,26.790234,127.81624,12.949531,0.5,1,2.1440001,-2.1440001,0.28731343,0.2658582,0.50182348,0.36095083,0.25434968,0.49817654,0.63904917,0.24382685,89.227844,64.179672,45.225216,88.579399,113.62757,43.354183,3,0,1,0.28731343,0.2658582,1,0.67470002,36.0215,5.5433049,23.862217,0,0,2.7567475,0,17.643185,37.736813,78.518044,4.6868401,23.862217,0,36.0215,2.7567475,0,55.379993,5.5433049,78.518044,73.220001,0.68403846,4.4594316,2.436631,6.5972228,177.80724,213.40907,44.951431,0,0,11.365152,83.533485,26.116156,56.316586,170.23599,158,12,50,0.53680533,0.0094672134,0.0,0,0,1 1430,S=C1NC(=O)C([C@@H](CCC)C)(CC=C)C(=O)N1,Thiamylal,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.826275,1,0,0,2,3,0,0,0,35,2,5,17,9,57.446705,1.6413344,0,0,12,0,0,18,0,2,2,0,1,2.9531031,-2.7225342,-0.47007114,0.48053986,2.7562082,-2.816139,-0.44606289,0.54134321,2.7807221,-2.4837351,-0.22830237,0.70600647,2.9938388,24.053726,5,0.29411766,0,35,4,17,8,5,0.29411766,31,0,13.052042,11.024369,7.9831276,8.6378279,7.9844351,6.172051,4.1514306,4.619391,1,0,0.75535631,8,0,-0.82581586,-0.37839618,0.088690586,2.691483,-1.1836823,-0.32325822,0.092198968,2.7003582,-0.53237009,-0.18216541,0.19885556,2.9312572,15.058824,6.25,2.8797061,12.5056,5.1255856,2.338105,3.7705011,4,2,1,0,1.778,-4.8052502,7.0457325,0,1,7,1,1,5,0,3.0880001,-3.0880001,1.6418862,-1.6418862,0.14703599,0.19562489,55.45002,25.962782,31.384512,17.238026,25.899061,0,0,17.402626,58.451572,22.301268,0,0,27.133842,0.27378201,0.81063175,0.44605404,0.097363651,0.18936825,0.55394596,0.09200459,228.19081,125.56309,27.407623,53.306686,155.9344,25.899061,0.5,1,3.0880001,-3.0880001,0.18426166,0.1845855,0.46837175,0.33161327,0.33161327,0.53162825,0.6683867,0.20001496,131.84547,93.348305,93.348305,149.65202,188.14919,56.303711,4,0,1,0.18426166,0.1845855,0.70588237,1.516,36.0215,10.802089,47.724434,0,4.4107962,0,0,17.643185,56.605217,143.94485,7.02034,47.724434,0,40.432297,0,0,74.248398,10.802089,143.94485,90.290001,0.52255934,5.0874629,2.6705234,7.924077,281.4975,336.7338,58.518353,0,0,11.365152,153.66786,39.065685,69.883507,254.354,472,30,82,0.40432099,0.045491807,0.0,0,0,0 1431,S=C1NC=CN1C,Thiamazole,1,Zhu LD,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Chen,Positive,1,16.140759,1,1,0,0,1,0,0,0,13,1,2,7,3,22.595942,1.7381493,0,0,4,0,0,6,0,2,0,0,1,2.3904016,-2.3431761,-0.50786054,0.52773929,2.3224699,-2.475019,-0.51810569,0.65633386,2.2659388,-2.0251913,-0.29917186,0.74772787,2.6785357,10.339242,0,0,0,13,2,7,2,0,0,11,0,5.276021,4.8266592,2.6547005,2.9915638,3.3045304,2.4134002,0.33333334,0.5,0,0,0.81227392,3,0,-0.83894557,-0.38711286,0.086665012,1.8656224,-1.1396278,-0.32393965,0.17921926,1.8658168,-0.48532969,-0.15997419,0.29005867,2.2042916,5.1428571,1.8518518,0.95999998,4.267117,1.4809324,0.73646724,0.90275878,2,1,1,0,-0.34400001,-1.14008,3.1026266,0,1,5,1,1,0,0,1.47,-1.47,0.53153288,-0.53153288,0.25039265,0.49713323,25.962782,8.5307722,40.003525,0,0,0,0,56.730518,0,0,0,0,0.13689101,0,0.99895793,0.4328979,0.0010420701,0.0010420701,0.56710213,0,131.2276,56.867413,0.13689101,0.13689101,74.497078,0,0.33333334,0.5,1.47,-1.47,0.34013605,0.36666667,0.41730273,0.4949072,0.23995376,0.58269727,0.5050928,0.34274352,54.81876,65.013229,31.521402,76.545731,66.351257,45.024326,2,0,1,0.34013605,0.36666667,1,0.2775,18.01075,3.4088354,0,0,0,32.897186,0,34.428715,0,45.192028,3.2637701,0,3.1243138,18.01075,0,0,34.428715,0.28452146,78.089218,47.360001,0.86312056,3.8073549,1.5451531,5.2775674,131.36449,140.5585,31.384512,0,0,5.6825762,74.498474,13.166624,37.067089,114.172,40,5,32,0.26143,0.0048082662,0.0,0,0,1 1432,S=C1Nc2c(N1C1CCN(CC1)CCCC(=O)c1ccc(F)cc1)cccc2,Timiperone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,62.282032,0,0,2,3,3,0,12,0,52,1,4,28,21,83.521385,1.6061804,0,0,22,0,1,24,0,3,1,0,1,1.1573385,-2.8031268,-0.57569981,0.64584905,2.7328014,-2.8537738,-0.53087795,0.80591482,2.7162414,-2.5276253,-0.41327214,0.85431087,3.0117586,34.157967,6,0.19354838,12,55,2,31,4,6,0.19354838,41,0,19.509861,16.551285,13.1459,14.648053,13.614194,10.228342,7.0687675,8.8409014,0,0,0.74818343,17,0,-0.85877699,-0.39628661,0.083698437,2.8070357,-1.0383314,-0.27852881,0.18519905,2.8525465,-0.52049702,-0.19437559,0.19305076,3.0818317,21.240376,9.8712816,5.2016006,16.83182,7.750762,4.0575204,4.6592655,4,1,1,0,4.098,-5.8823299,11.277881,0,1,22,1,4,8,0,4.1739998,-4.1739998,1.7319367,-1.7319367,0.094234549,0.17448762,130.98698,34.123089,49.024368,8.458519,0,0,0,112.82569,24.509808,0,0,11.908636,13.703812,0,0.93356752,0.42264763,0.066432506,0.066432506,0.5773524,0,359.92847,162.94794,25.612448,25.612448,222.59296,0,0.47058824,0.8888889,4.1739998,-4.1739998,0.11978917,0.19405846,0.69379276,0.40212643,0.11694822,0.30620724,0.59787357,0.18925902,267.48547,155.03619,45.088322,118.05541,230.50471,72.967094,9,1,4,0.11978917,0.19405846,1,4.4699998,3.1243138,27.107197,13.102986,55.318733,27.047791,0,0,141.14548,75.473625,65.665634,11.45692,23.862217,18.084427,12.245332,7.1675434,23.524246,216.61909,61.290867,45.192028,67.669998,0.39893496,5.9541965,3.8398168,9.2645092,385.54089,531.31091,44.951431,0,0,5.6825762,293.83713,21.625143,50.634007,397.51801,2452,43,148,0.44440171,0.79791051,0.9,0,0,0 1433,S=C=Nc1c2c(ccc1)cccc2,ANIT (1-Naphthyl isothiocyanate),,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/2,LiuZ_Pfizer Ekins,Positive,1,28.027552,0,0,1,1,2,0,10,0,20,0,2,13,10,28.73333,1.4366665,0,0,11,0,0,7,0,1,0,0,1,1.971653,-2.2048883,-0.62023985,0.68199617,2.1643879,-1.9764673,-0.50586557,0.83928972,2.4087036,-1.8503945,-0.43567294,0.9015823,2.528018,10.112449,1,0.071428575,11,21,2,14,1,1,0.071428575,8,0,9.0960121,7.7134104,6.0414519,7.388905,6.4150147,4.3809533,3.3213673,4.7996597,0,0,0.74301583,7,0,-0.74640578,-0.39132756,0.083422624,2.1718445,-0.63091379,-0.24650161,0.20859478,2.3989923,-0.40074658,-0.18752345,0.2901473,2.5215802,9.5510206,4.4814816,2.0833333,6.7601585,3.0701983,1.3879393,1.5965406,1,0,1,0,4.4070001,-4.4463501,5.7633424,0,1,12,1,2,1,0,1.804,-1.804,0.6861431,-0.6861431,0.23487778,0.31526491,2.2085397,36.557255,0,31.384512,0,0,0,14.463444,95.804993,0,0,5.6825762,0,0,0.96946514,0.62305313,0.030534852,0.030534852,0.37694684,0,180.41873,115.95101,5.6825762,5.6825762,70.150307,0,0.42857143,0.75,1.804,-1.804,0.31873614,0.26552105,0.68112713,0.66013187,0.19917692,0.31887284,0.3398681,0.11969592,126.75866,122.85142,37.067089,59.342655,63.249901,22.275568,4,1,2,0.31873614,0.26552105,0,3.5741,0,13.945737,0,0,0,16.78553,0,128.64822,0,47.948776,5.8635001,0,16.78553,0,0,7.9026761,123.50229,13.945737,45.192028,44.450001,0.64772749,4.8073549,2.525754,7.1039762,186.10132,249.32173,37.067089,0,0,0,121.77609,22.275568,37.067089,185.25,236,18,64,0.36212268,0.044495959,0.0,0,0,1 1434,S=C=Nc1cc2c(cc1)cccc2,BNIT (2-Naphthyl isothiocyanate),,,,,,,,,,,,,,,,0,Ekins,,,,,,,0/1,Ekins,Negative,0,28.027552,0,0,1,1,2,0,10,0,20,0,2,13,10,28.73333,1.4366665,0,0,11,0,0,7,0,1,0,0,1,1.8651161,-2.2058799,-0.66243756,0.71588463,2.1612051,-1.9786212,-0.55197942,0.8495422,2.4000454,-1.8507938,-0.49012432,0.91143543,2.524374,10.112449,1,0.071428575,11,21,2,14,1,1,0.071428575,8,0,9.0960121,7.7134104,6.0414519,7.388905,6.3981781,4.37497,3.3153841,4.7828231,0,0,0.74301583,8,0,-0.74927771,-0.4001714,0.09476158,2.1641166,-0.63079256,-0.26766178,0.21146253,2.3875434,-0.39797667,-0.19690588,0.29948404,2.5120692,9.5510206,4.4814816,2.2684309,6.7601585,3.0701983,1.5112535,1.5965406,1,0,1,0,4.4460001,-4.4463501,5.759604,0,1,12,1,2,1,0,1.804,-1.804,0.67351454,-0.67351454,0.23928145,0.32205418,0,36.557255,0,31.384512,0,0,0,28.926888,83.550087,0,0,5.6825762,0,0,0.96946514,0.63492054,0.030534852,0.030534852,0.36507943,0,180.41873,118.15955,5.6825762,5.6825762,67.941765,0,0.5,1,1.804,-1.804,0.31873614,0.26552105,0.68112713,0.66013187,0.19917692,0.31887284,0.3398681,0.11969592,126.75866,122.85142,37.067089,59.342655,63.249901,22.275568,4,1,2,0.31873614,0.26552105,0,3.5741,0,13.945737,0,0,0,16.78553,0,128.64822,0,47.948776,5.8635001,0,16.78553,0,0,7.9026761,123.50229,13.945737,45.192028,44.450001,0.64772749,4.8073549,2.6798565,7.0743032,186.10132,249.32173,37.067089,0,0,0,121.77609,22.275568,37.067089,185.25,248,17,64,0.37878546,0.035997413,0.0,0,0,0 1435,S=C=Nc1ccccc1,Phenyl-isothiocyanate,,,,,,,,,,,,,,,,1,Ekins,,,,,,,1/1,Ekins,Positive,1,19.653965,1,1,0,0,2,0,6,0,14,0,2,9,6,22.041843,1.5744175,0,0,7,0,0,5,0,1,0,0,1,2.1386766,-2.1418006,-0.60884672,0.67034525,2.0960879,-1.9291258,-0.5009526,0.80590308,2.3230722,-1.8123213,-0.45951065,0.86286271,2.4302595,7.9260349,1,0.11111111,6,14,2,9,1,1,0.11111111,6,0,6.5270977,5.5587096,3.8867514,4.8199911,4.4318519,2.9702697,1.9106836,2.8164966,0,0,0.76247352,6,0,-0.74504966,-0.37574741,0.074892394,1.8686383,-0.63090646,-0.24793416,0.20035368,2.0813928,-0.4002158,-0.20012818,0.28693217,2.1981335,7.1111112,3.9200001,2.3801653,5.2061558,2.7422142,1.5922035,1.5862662,1,0,1,0,3.187,-2.56847,4.1540985,0,1,7,1,1,1,0,1.5039999,-1.5039999,0.5469979,-0.5469979,0.29462549,0.39657775,0,28.026482,0,31.384512,0,0,0,24.509808,59.040279,0,0,5.6825762,0,0,0.96177047,0.60031265,0.038229521,0.038229521,0.39968738,0,142.96107,89.232666,5.6825762,5.6825762,59.410992,0,0.5,1,1.5039999,-1.5039999,0.38231382,0.31848404,0.60077238,0.66159302,0.24936879,0.39922765,0.33840698,0.14985885,89.301003,98.341606,37.067089,59.342655,50.302048,22.275568,3,1,1,0.38231382,0.31848404,1,2.4209001,0,13.945737,0,0,0,16.78553,0,88.215919,0,47.948776,4.1128998,0,16.78553,0,0,2.7567475,88.215919,13.945737,45.192028,44.450001,0.7642045,4.1699252,2.3334491,5.9761019,148.64366,177.30452,37.067089,0,0,0,85.742027,22.275568,37.067089,135.19,94,8,38,0.17269872,0.0075632632,0.0,0,0,1 1436,S=P(N1CC1)(N1CC1)N1CC1,Thiotepa,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,,,,2/3,Zhu LiuR LiuZ_SIDER Rodgers(NA),Positive,1,28.391516,1,1,0,0,3,0,0,0,23,0,3,11,6,40.757713,1.7720745,0,0,6,0,0,12,0,3,0,1,1,1.8207929,-2.4140964,-0.22348019,0.04870601,2.8671656,-2.2999339,-0.087101169,0.123,2.8993709,-1.9841895,0.1057,0.39255205,3.1925659,25.398483,3,0.23076923,0,25,0,13,2,3,0.23076923,25,0,7.4746914,8.1506672,4.2426405,4.2426405,5.315515,6.8405342,1.5,1.5,0,0,0.85129595,4,0,-0.78664273,-0.36685342,-0.11129399,2.3657966,-0.83006436,-0.36004621,-0.037,2.4116726,-0.44737878,-0.099460214,0.22429344,2.672725,6.5088758,1.8367347,0.58769512,8.6926126,2.5264807,0.82953656,1.9965198,3,0,1,0,-2.043,-0.12067,4.8659019,0,1,9,1,3,3,0,2.681,-2.681,1.0825673,-1.0825673,0.13859928,0.47092596,51.184631,79.153946,0,11.329773,0,0,0,0,0,0,0,0,0,33.008488,0.8110311,0.18896888,0.18896888,0.18896888,0.8110311,0,141.66835,33.008488,33.008488,33.008488,141.66835,0,0.5,1,2.681,-2.681,0.55240583,0.25251773,0.74616981,0.64211392,0.18896888,0.25383022,0.35788605,0.064861335,130.33858,112.16244,33.008488,44.338261,62.514404,11.329773,2,1,3,0.55240583,0.25251773,1,0.1577,0,0,42.693977,110.63747,0,0,0,0,0,5.2601914,4.9004002,0,0,0,0,0,0,110.63747,47.954166,41.119999,0.75070029,4.7004399,1.9776603,6.6398907,174.67683,222.27641,0,0,0,0,121.79704,44.338261,0,189.22301,139,18,68,0.18755667,0.002061035,0.0,0,0,1 1437,SC(C(=O)N[C@@H](C(O)=O)CS)(C)C,Bucillamine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,30.29431,1,0,0,1,3,0,0,0,26,3,6,13,5,47.699345,1.8345902,0,0,7,0,0,13,0,1,3,0,2,4.1121235,-2.5597308,-0.52790987,0.52305293,2.5961709,-2.7564471,-0.54760814,0.46301401,2.5677295,-2.2907307,-0.34262577,0.64281857,2.8742077,21.347691,4,0.33333334,0,25,2,12,5,5,0.41666666,23,0,10.646264,9.2314491,4.7844572,4.9391575,5.7859111,4.7369576,1.9469234,2.0302567,1,0,0.8767516,6,0,-0.81156039,-0.42525932,0.10966736,2.3136086,-1.164287,-0.43709186,0.063592948,2.2689655,-0.50218475,-0.13885343,0.19715291,2.5809495,13,5.0242214,4.6875,13.74201,5.3368883,4.9996285,5.6415057,4,2,1,0,1.158,-2.39029,5.5293226,0,1,0,1,0,4,0,3.3399999,-3.3399999,1.6293168,-1.6293168,0.17368214,0.21005346,44.800465,4.2653861,18.708155,8.6190128,23.273705,14.708499,0,37.495354,0,0,52.725979,0,27.133842,7.9044313,0.69528437,0.52271038,0.14621527,0.30471563,0.47728965,0.15850034,166.61435,125.25961,35.038273,73.020477,114.37522,37.982204,0.5,1,3.3399999,-3.3399999,0.1973054,0.21856287,0.38160574,0.36624163,0.36624163,0.61839426,0.63375837,0.25215262,91.446022,87.764252,87.764252,148.1888,151.87057,60.424553,3,1,0,0.1973054,0.21856287,1,0.19400001,18.01075,13.004248,51.706402,42.61879,0,0,0,0,92.214218,66.652031,5.6486502,47.724434,0,43.395977,3.9819686,0,0,30.237812,158.86626,144,0.5894835,4.5849624,2.5536735,7.1055398,239.63483,254.70955,13.566921,0,0,5.6825762,83.30101,90.427055,46.383339,223.317,256,16,58,0.21266033,0.0045097019,0.0,0,0,1 1438,SC(C(N)C(O)=O)(C)C,Penicillamine,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,NA ,,Rodgers,0,1,Chen,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers(NA) Chen,Positive,1,21.738724,1,1,0,0,3,0,0,0,20,3,6,9,4,34.775173,1.7387587,0,0,5,0,0,11,0,1,2,0,1,3.9045081,-2.624413,-0.31776142,0.3258521,2.637022,-2.7978075,-0.33773839,0.31711423,2.6123507,-2.3607152,-0.15747911,0.42630163,2.9084935,14.603277,2,0.25,0,19,1,8,5,2,0.25,18,0,7.6547008,6.3518033,3.5773504,3.6547005,3.8540592,3.0092349,1.5773503,1.6220084,1,1,0.82105052,4,0,-0.80810642,-0.3490631,0.032042854,2.2343442,-1.3637375,-0.39332286,0.044537317,2.2222073,-0.50722432,-0.11677657,0.1041016,2.4898484,9,2.7222223,2.8800001,9.6657495,2.9519999,3.1520798,3.1703658,3,3,1,0,-1.73473,-0.92062002,3.7622645,0,1,0,1,0,2,0,2.6199999,-2.6199999,1.1796792,-1.1796792,0.23555338,0.27979016,25.592316,4.2653861,28.165083,0,10.324173,14.708499,0,37.495354,0,0,26.362989,0,13.566921,14.418659,0.69686425,0.52512437,0.16000961,0.30313572,0.47487566,0.14312613,121.88113,91.843925,27.98558,53.018253,83.055458,25.032671,0.5,1,2.6199999,-2.6199999,0.25152671,0.3778626,0.42958501,0.31074193,0.31074193,0.57041496,0.6892581,0.25967306,75.134155,54.348568,54.348568,99.765228,120.55081,45.416656,2,1,0,0.25152671,0.3778626,1,0.1067,32.897186,7.7454643,27.844185,25.385227,0,0,0,0,46.107109,66.652031,3.8677199,23.862217,0,25.385227,3.9819686,32.897186,0,7.7454643,112.75914,102.12,0.71696228,4,1.9546859,6.0361614,174.89938,181.73547,0,0,0,0,65.516449,46.09301,44.876331,149.214,86,10,40,0.17606549,0.0013095634,0.0,0,0,1 1439,SC(C(S)C(O)=O)C(O)=O,2 3-Dimercaptosuccinic acid,1,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,A ,1,Rodgers,,,,3/3,Zhu Fourches Rodgers,Positive,1,20.048758,0,0,2,2,4,0,0,0,16,4,8,10,2,30.490225,1.9056391,0,0,4,0,0,6,0,0,4,0,2,3.849673,-2.3924637,-0.63375032,0.69373822,2.5412357,-2.5719945,-0.66896987,0.67733526,2.4251904,-2.1288252,-0.42764285,0.83945334,2.8180103,13.035242,3,0.33333334,0,15,2,9,5,3,0.33333334,13,0,8.3094015,6.5489058,2.1547005,2.309401,4.4641018,3.3153389,0.91068363,1,2,2,1.0493093,5,0,-0.7035405,-0.50262201,0.19119225,2.0165358,-0.93797052,-0.45806512,0.17306802,1.9624059,-0.44509584,-0.21673498,0.29098743,2.3090267,10,4,3.1111112,11.344987,4.6059999,3.6259999,5.2255011,4,2,1,0,0.44400001,-1.55914,3.933181,0,1,0,1,0,3,0,3.26,-3.26,1.5150839,-1.5150839,0.18082576,0.21807946,0,8.5307722,16.824215,0,20.648346,29.416998,0,0,0,0,52.725979,0,27.133842,15.535081,0.45710775,0.55846834,0.24979576,0.54289228,0.44153166,0.29309648,78.080963,95.394897,42.668922,92.734268,75.420334,50.065342,0.40000001,0.66666669,3.26,-3.26,0.20214725,0.19938651,0.14104694,0.55846834,0.55846834,0.85895306,0.44153166,0.30048472,24.092966,95.394897,95.394897,146.72226,75.420334,51.327366,3,1,0,0.20214725,0.19938651,1,-0.2476,0,15.490929,53.276344,50.770454,0,0,0,0,92.214218,0,4.08216,47.724434,0,50.770454,5.5519104,0,0,15.490929,92.214218,152.2,0.68007702,4.1699252,2.234777,6.3362417,170.81523,173.6571,0,0,0,0,8.3692026,92.18602,54.267685,182.22,121,12,42,0.2996864,0.00082206313,0.0,0,0,1 1440,SC(CO)CS,Dimercaprol,,,,,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,17.216345,1,1,0,0,1,0,0,0,14,1,2,6,3,22.548082,1.6105772,0,0,3,0,0,8,0,0,1,0,2,2.7541847,-2.5109394,-0.66770506,0.71171725,2.503464,-2.5930355,-0.70010066,0.60917354,2.4779041,-2.2303746,-0.43946564,0.84700942,2.8081629,13.305656,2,0.40000001,0,13,0,5,6,2,0.40000001,13,0,4.9915638,5.1220589,1.9915638,1.9915638,2.8080604,2.8560042,0.81649661,0.81649661,1,1,0.89793813,4,0,-0.79431194,-0.40928209,0.15330216,1.9130185,-0.91313434,-0.44194397,0.079469278,1.9545438,-0.50486797,-0.093344353,0.25396863,2.220104,6,3.2,3,10.08,5.9999995,6.2499995,10.079999,1,1,1,0,0.61900002,-1.36492,3.2010376,0,1,0,1,0,2,0,1.5,-1.5,0.74279809,-0.74279809,0.28196332,0.53029966,24.104544,23.482065,15.562195,0,10.324173,0,0,0,0,0,52.725979,0,0,7.7675405,0.86495346,0.45155707,0.057981215,0.13504656,0.5484429,0.077065334,115.87478,60.493519,7.7675405,18.091713,73.472977,10.324173,0.5,1,1.5,-1.5,0.26666668,0.45333335,0.27536082,0.45155707,0.45155707,0.72463918,0.5484429,0.27308211,36.889126,60.493519,60.493519,97.07737,73.472977,36.583851,2,1,0,0.26666668,0.45333335,1,0.2069,25.385227,0,2.7759552,38.159824,0,0,0,0,92.214218,0,3.37148,0,25.385227,0,2.7759552,0,0,38.159824,92.214218,97.830002,0.85240519,3.321928,1.8256052,4.7600174,133.96649,138.34807,0,0,0,0,44.027634,62.769024,13.566921,124.228,31,4,20,0.28613409,0.0014089092,0.0,0,0,1 1441,SC=1NC(=O)[C@@]([C@H](CCC)C)(CC)C(=O)N=1,Thiopental,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,38.066273,1,0,0,1,3,0,0,0,34,1,4,16,8,55.86134,1.6429806,0,0,11,0,0,18,0,2,2,0,1,2.9164968,-2.7224891,-0.34507373,0.26914191,2.76055,-2.7426138,-0.3171916,0.19774006,2.7928462,-2.490885,-0.080955297,0.40519765,2.9899054,25.853725,4,0.25,0,34,3,16,8,4,0.25,31,0,12.344935,10.804022,7.6986704,7.9307213,7.4844351,6.0683231,4.0420408,4.119391,2,0,0.76175255,8,0,-0.7955389,-0.44670925,-0.0096139377,2.6793501,-1.1699419,-0.33413148,-0.037,2.7021768,-0.53232557,-0.10573799,0.10903778,2.9089789,14.0625,5.5576558,2.4882812,12.55043,4.9199724,2.1893904,3.8592358,4,1,1,0,3.6070001,-4.6873202,6.6301713,0,1,6,1,1,4,0,2.612,-2.612,1.4883699,-1.4883699,0.17738366,0.20477885,68.246178,0,7.7810974,21.785637,12.949531,12.949531,0,17.402626,64.944344,26.362989,5.6825762,0,27.133842,0.13689101,0.79964298,0.53382248,0.10276292,0.20035702,0.46617752,0.097594112,212.20544,141.66327,27.270733,53.169796,123.71198,25.899061,0.5,1,2.612,-2.612,0.27565083,0.25306278,0.59679359,0.22351858,0.22351858,0.40320641,0.77648139,0.17968783,158.37425,59.316299,59.316299,107.001,206.05894,47.6847,4,1,1,0.27565083,0.25306278,0.6875,1.7612,18.01075,11.210647,47.724434,0,4.4107962,16.78553,0,0,102.71233,99.978043,6.6367698,47.724434,16.78553,22.421547,0,0,56.605217,11.210647,146.08516,97.330002,0.54356444,5,2.6073875,7.7428861,265.37524,318.13873,32.816418,0,0,5.6825762,137.85938,70.450195,38.498993,242.343,398,29,78,0.1056689,0.05686396,0.0,0,0,1 1442,SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3[C@@H]([C@]4(C(=CC(=O)CC4)CC3)C)[C@@H](O)C[C@@]12C,Tixocortol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,63.071789,0,0,2,2,4,0,0,0,56,2,6,26,19,77.766495,1.3886874,0,0,21,0,0,30,0,0,4,0,1,1.6778669,-2.9385204,-0.53051388,0.51567465,2.9802163,-2.9090502,-0.49199808,0.50282818,3.0163646,-2.6914532,-0.37095743,0.67351079,3.2224133,36.99221,2,0.068965517,0,59,3,29,6,2,0.068965517,56,0,18.905413,16.59617,13.543606,13.905413,12.170505,10.589503,8.7507658,9.2313471,7,0,0.74787319,12,0,-0.80084825,-0.39312473,0.024670055,3.3569922,-0.93802816,-0.36137843,-3.1979282e-005,3.4047112,-0.53914005,-0.21017396,0.14543033,3.5818484,19.322235,6.25,2.4860198,18.509872,5.9765859,2.3742456,4.2548404,4,2,1,0,2.1589999,-4.1257701,10.219591,0,1,20,1,4,2,0,3.322,-3.322,1.9812806,-1.9812806,0.10637668,0.19757704,115.33596,24.113075,7.7810974,16.917038,20.648346,0,0,64.462784,39.703896,0,26.362989,0,27.133842,15.535081,0.82313323,0.48380291,0.1191889,0.17686678,0.51619709,0.057677891,294.67685,173.19859,42.668922,63.317268,184.79552,20.648346,0.5,1,3.322,-3.322,0.14900662,0.20469597,0.6525414,0.23323108,0.19899894,0.34745863,0.76676893,0.14845967,233.60597,83.495354,71.240448,124.38814,274.49875,53.147686,6,1,4,0.14900662,0.20469597,0.03846154,2.7191,50.770454,11.375222,54.193081,17.233564,13.232388,3.185575,0,17.643185,178.18594,66.652031,10.19106,47.724434,50.770454,13.232388,9.6542244,0,149.72202,28.608786,112.75914,113.4,0.42228913,5.8579812,3.1649306,9.1329422,357.99411,506.14597,27.133842,0,0,0,220.36209,48.301552,54.267685,378.53299,1425,59,154,0.089903824,0.088017479,0.2,1,0,0 1443,SCC(C(=O)N1CCCC1C(O)=O)C,Captopril,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,I ,0,Rodgers,0,1,Chen,7/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,32.247894,1,0,0,1,3,0,0,0,29,2,5,14,7,48.993877,1.6894441,0,0,9,0,0,15,0,1,3,0,1,2.579812,-2.5622227,-0.52663022,0.49872395,2.7318563,-2.672914,-0.49816832,0.47349069,2.6964891,-2.3016026,-0.34803894,0.63650364,2.9815142,22.574104,4,0.2857143,0,29,2,14,5,4,0.2857143,27,0,10.715178,9.0356922,5.9831276,6.1378284,6.5745859,5.3497691,2.9711971,3.0605135,2,2,0.804874,7,0,-0.83855218,-0.4386147,0.058654245,2.5240421,-0.9778561,-0.39195251,0.044779342,2.4919958,-0.52482486,-0.18862161,0.16837616,2.7591927,12.071428,5.1855955,2.75,11.351971,4.8519602,2.5631454,3.9342365,4,1,1,0,0.68099999,-1.27749,5.6065035,0,1,5,1,1,4,0,2.8599999,-2.8599999,1.4801316,-1.4801316,0.19078532,0.22282389,75.054329,4.2653861,10.927058,0,23.273705,14.708499,0,17.402626,18.747677,0,26.362989,0,27.133842,7.7675405,0.67699695,0.43171909,0.15467478,0.32300302,0.56828088,0.16832826,152.76007,97.414673,34.901382,72.883583,128.22897,37.982204,0.42857143,0.75,2.8599999,-2.8599999,0.23041958,0.23076923,0.44043526,0.27150938,0.27150938,0.55956477,0.72849059,0.28805536,99.381416,61.26437,61.26437,126.26224,164.37929,64.997864,4,1,1,0.23041958,0.23076923,1,0.6279,0,16.128561,51.706402,61.058369,4.4107962,0,0,0,83.843925,33.326015,5.5388799,47.724434,3.1243138,29.796022,3.9819686,0,37.736813,48.677391,79.433128,96.410004,0.59167278,4.8073549,2.6126969,7.33038,225.64365,269.96646,13.566921,0,0,0,108.01759,59.042542,40.700764,217.289,297,19,66,0.15495434,0.017106762,0.0,0,0,1 1444,SCC(NC(=O)C)C(O)=O,Acetylcysteine ,,,,,,,,LiuZ_PLOS_SIDER,0,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,NA ,,Rodgers,,,,1/6,Zhu Fourches LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA),Negative,0,21.207136,1,1,0,0,3,0,0,0,19,3,6,10,3,35.816769,1.8850931,0,0,5,0,0,9,0,1,3,0,1,3.6361639,-2.4784594,-0.54834133,0.45003295,2.5212033,-2.7216735,-0.54917657,0.38172743,2.3646445,-2.2101855,-0.32827443,0.60393947,2.7847667,14.694863,3,0.33333334,0,18,2,9,5,4,0.44444445,16,0,8.1462641,6.3898082,3.284457,3.4391575,4.5745859,3.3161368,1.1969234,1.3189319,1,1,0.88439244,5,0,-0.81347674,-0.46835038,0.079046994,2.0887177,-1.1629431,-0.44974449,0.024737688,1.9831109,-0.48167446,-0.20268774,0.21235679,2.3423536,10,4.7603307,4.48,9.1549568,4.3110976,4.0213699,3.9467912,4,2,1,0,-0.38,-0.75476998,3.9305274,0,1,0,1,0,3,0,2.9300001,-2.9300001,1.385396,-1.385396,0.20426121,0.24801223,50.751984,4.2653861,10.927058,8.6190128,23.273705,14.708499,0,0,0,0,26.362989,0,27.133842,7.9044313,0.58021402,0.35298854,0.20143086,0.41978601,0.64701146,0.21835515,100.92643,61.40126,35.038273,73.020477,112.54564,37.982204,0.40000001,0.66666669,2.9300001,-2.9300001,0.22491467,0.24914676,0.29963794,0.35298854,0.35298854,0.70036209,0.64701146,0.34737355,52.12109,61.40126,61.40126,121.82581,112.54564,60.424553,3,1,0,0.22491467,0.24914676,1,-0.49450001,18.01075,13.004248,51.706402,42.61879,0,0,0,0,46.107109,33.326015,3.9094501,47.724434,0,43.395977,3.9819686,0,0,30.237812,79.433128,105.2,0.68007702,4.1699252,2.2953763,6.3256397,173.9469,184.53008,13.566921,0,0,5.6825762,53.892555,59.042542,46.383339,163.19701,127,10,40,0.2867972,0.0024310488,0.0,0,0,0 1445,SCCN,Cysteamine,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,12.187551,1,1,0,0,1,0,0,0,11,1,2,4,2,16.402264,1.4911149,0,0,2,0,0,7,0,1,0,0,1,1.9747449,-2.4470842,-0.45161903,0.53165871,2.3731182,-2.6715751,-0.43795425,0.60063583,2.3205826,-2.1549432,-0.27848786,0.65600157,2.6787205,9.2724485,1,0.33333334,0,10,0,3,5,1,0.33333334,10,0,3.4142137,3.3332045,1.4142135,1.4142135,1.9142135,1.8569316,0.5,0.5,0,0,0.78130049,3,0,-0.83732158,-0.31427941,0.091231473,1.7076356,-1.3631948,-0.30888864,0.17148913,1.7101184,-0.49847126,-0.083001994,0.17503969,1.9960321,4,3,4,6.125,5.4687495,9.374999,8.3740225,1,2,1,0,-0.175,-0.27035999,2.1700113,0,1,0,1,0,1,0,1.4,-1.4,0.50621992,-0.50621992,0.23357615,0.65033716,40.931244,0,25.019123,0,0,0,0,0,0,0,26.362989,0,0,6.6511192,0.93279284,0.33359554,0.067207143,0.067207143,0.66640443,0,92.313354,33.014107,6.6511192,6.6511192,65.950371,0,0.33333334,0.5,1.4,-1.4,0.25714287,0.70714283,0.25102586,0.33359554,0.33359554,0.74897414,0.66640443,0.4153786,24.842642,33.014107,33.014107,74.121834,65.950371,41.107727,2,1,0,0.25714287,0.70714283,1,-0.1251,32.897186,0,0,35.673141,0,0,0,0,46.107109,0,2.2908399,0,0,0,0,32.897186,0,35.673141,46.107109,64.82,0.95443398,2.5849626,1.4591479,3.4464393,98.964478,98.746902,0,0,0,0,38.084061,31.384512,17.742489,77.151001,10,1,10,0.21456437,0.00052500796,0.0,0,0,0 1446,SC[C@H](N)C(O)=O,Cysteine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,15.551551,1,1,0,0,3,0,0,0,14,3,6,7,2,26.896597,1.9211855,0,0,3,0,0,7,0,1,2,0,1,3.1946843,-2.4477098,-0.59691316,0.61818153,2.4818444,-2.7382047,-0.6076138,0.61792028,2.3339465,-2.1829097,-0.39609358,0.75885516,2.7478008,10.230449,2,0.33333334,0,13,1,6,5,2,0.33333334,12,0,5.8618073,4.5589099,1.7844571,1.8618073,3.1807392,2.406671,0.69692343,0.74158162,1,0,0.91181993,4,0,-0.80938035,-0.435985,0.13145196,1.9121749,-1.3634393,-0.44229949,0.15338905,1.8166465,-0.48708573,-0.17484134,0.24199581,2.1717575,7,3.0612245,2.6666667,7.6879997,3.4213877,3.0379999,3.7576611,3,3,1,0,-2.9477301,-0.26620001,2.8796167,0,1,0,1,0,2,0,2.6199999,-2.6199999,1.0883709,-1.0883709,0.2548202,0.30327618,19.208147,4.2653861,28.165083,0,10.324173,14.708499,0,0,0,0,26.362989,0,13.566921,14.418659,0.59534186,0.4148117,0.21359801,0.40465814,0.58518833,0.19106014,78.001602,54.348568,27.98558,53.018253,76.671288,25.032671,0.5,1,2.6199999,-2.6199999,0.25152671,0.3778626,0.15705448,0.4148117,0.4148117,0.84294552,0.58518833,0.42813382,20.577255,54.348568,54.348568,110.4426,76.671288,56.094032,2,1,0,0.25152671,0.3778626,1,-0.67189997,32.897186,7.7454643,27.844185,42.61879,0,0,0,0,46.107109,0,2.9465201,23.862217,0,25.385227,3.9819686,32.897186,0,24.979029,46.107109,102.12,0.80309099,3.5849626,1.8841729,5.2511854,131.01985,132.87712,0,0,0,0,24.484108,46.09301,44.876331,121.16,46,6,26,0.08930783,0.00087768014,0.0,0,0,0 1447,SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O,Glutathione,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,39.947479,0,0,3,5,7,0,0,0,37,7,14,20,6,69.778961,1.8859179,0,0,10,0,0,17,0,3,6,0,1,4.0822077,-2.5699883,-0.54507238,0.46013001,2.6069305,-2.8005908,-0.53931171,0.39200881,2.5425394,-2.3240871,-0.32326776,0.59861171,2.8548388,25.35652,9,0.47368422,0,36,4,19,5,11,0.57894737,32,0,15.706742,11.429539,5.9831276,6.2925286,9.2729635,6.288909,2.6009536,2.7996597,2,0,0.88182038,12,0,-0.81883186,-0.47027901,0.10231402,2.449712,-1.3635315,-0.45444751,0.054200001,2.3381529,-0.51367706,-0.23356244,0.21373516,2.6880689,20,10.6875,9.5625,16.941185,8.9688244,7.9700694,7.597126,9,6,1,1,-4.5377302,-0.69086999,7.177691,0,1,0,0,0,9,2,6.4400001,-6.4400001,2.9347806,-2.9347806,0.095064193,0.11755705,44.971004,20.207504,41.35741,17.238026,46.547409,29.416998,0,8.701313,0,0,26.362989,0,54.267685,22.459982,0.50986451,0.3588478,0.24629277,0.49013552,0.6411522,0.24384274,158.83824,111.79197,76.727669,152.69208,199.73834,75.964409,0.5,1,6.4400001,-6.4400001,0.10232919,0.15372671,0.21775596,0.33091691,0.33091691,0.78224403,0.66908306,0.45132712,67.837585,103.09065,103.09065,243.69273,208.43967,140.60208,6,1,0,0.10232919,0.15372671,1,-2.2061,68.918686,26.008495,103.4128,86.443596,0,0,0,0,83.843925,0,7.1275401,95.448868,0,86.791954,7.9639373,32.897186,37.736813,61.681637,46.107109,197.62,0.45294255,5.2479277,3.4186864,8.3282089,311.5303,348.51428,27.133842,0,0,11.365152,83.100151,86.700569,110.50917,307.327,969,24,86,0.05102028,0.033573337,0.0,0,0,1 1448,[N@H+]1(c2c(cccc2)C(N)=C[C-]1C)CCCCCCCCCC[N@@H+]1c2c(cccc2)C(N)=C[C-]1C,Dequalinium,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,85.205307,0,0,3,4,0,0,12,0,76,4,4,34,28,93.15844,1.2257689,0,0,30,0,0,42,0,4,0,0,0,1.0406052,-2.7661748,-0.5658372,0.6358813,2.6781354,-3.3563292,-0.46380246,0.73546147,2.8075056,-2.5002203,-0.41505757,0.80816269,2.9301713,47.234695,11,0.2972973,12,79,2,37,13,11,0.2972973,65,0,23.915638,20.999271,18.84457,20.760939,16.55855,13.093858,10.809402,13.25402,0,0,0.64514923,19,0,-0.9670018,-0.3748951,0.063641272,2.9208353,-2.2393115,-0.25363907,0.1422102,2.9879987,-0.61194628,-0.18412526,0.17349838,3.1689131,27.046019,13.5168,7.0715079,21.571663,10.702711,5.5706897,6.7904496,4,6,1,1,7.6279998,-6.6012802,14.177014,0,1,22,0,4,11,3,5.934,-5.934,2.9631057,-2.9631057,0.10919643,0.14525129,81.194031,77.569283,47.875153,0,0,0,17.238026,122.81628,97.223969,37.495354,24.509808,0,0,13.302238,0.94118094,0.56882495,0.025619453,0.058819037,0.43117502,0.033199586,488.6839,295.34766,13.302238,30.540264,223.8765,17.238026,0.47368422,0.89999998,5.934,-5.934,0.084765755,0.15166835,0.77235425,0.28744885,0.051425461,0.22764575,0.71255118,0.17622028,401.02496,149.25038,26.701342,118.19917,369.97375,91.497833,10,0,4,0.084765755,0.15166835,1,4.2705798,72.042999,0,0,44.843094,6.37115,0,0,181.94534,150.94725,72.165527,14.29622,6.2486277,0,7.9639373,6.37115,76.821365,327.37909,36.879158,66.652031,60.919998,0.34317648,6.2094536,4.1144581,9.8146782,519.22412,710.98895,0,0,0,35.484978,415.18411,13.399102,35.484978,458.694,4615,55,174,0.19556326,0.060671262,0.8,2,4,0 1449,[O-][n+]1c(N)cc(nc1N)N1CCCCC1,Minoxidil,,,1,Fourches,-1,0,LiuR_2015,,,,,,,,,,,I ,0,Rodgers,,,,1/5,Fourches LiuR LiuZ_SIDER Rodgers Chen,Negative,0,32.143894,1,1,0,0,2,0,6,0,30,2,4,15,6,48.464394,1.6154798,0,0,9,0,0,15,0,5,1,0,0,1.9328126,-2.7227864,-0.51468343,0.47962976,2.6856761,-2.7414908,-0.46869233,0.56385589,2.7307394,-2.4676557,-0.25300783,0.6943242,2.9418616,19.996105,1,0.0625,6,31,0,16,2,1,0.0625,25,0,10.836499,8.5174742,5.612884,5.9746914,7.1815405,5.0877643,2.5773504,2.8164966,0,0,0.76171237,8,0,-1.0235142,-0.4648414,0.070840783,2.5081506,-1.4317712,-0.34059277,0.12695117,2.5336394,-0.52286261,-0.16204175,0.18506587,2.7467923,11.484375,4.8884296,2.5714285,8.4930286,3.5295343,1.8203455,1.9984292,6,4,1,0,0.50599998,-1.96861,5.4926071,1,1,12,1,2,3,0,4.1589999,-4.158,1.9297507,-1.9297507,0.15006173,0.36838549,64.231873,21.326929,0,56.857178,0,15.681574,0,26.103939,0,5.6825762,0,13.302238,0,16.965525,0.79128343,0.28187037,0.13748586,0.20871659,0.71812963,0.071230724,174.2025,62.054279,30.267763,45.949337,158.09755,15.681574,0.5,1,4.1589999,-4.158,0.13729262,0.21645021,0.43819147,0.21896362,0.16329794,0.56180853,0.78103638,0.39851061,96.468651,48.205242,35.95034,123.68317,171.94659,87.732841,4,0,2,0.13729262,0.21645021,1,-0.1303,72.965279,16.78553,0,63.715294,0,0,0,17.643185,56.605217,6.5549331,5.8085799,4.0465865,16.78553,29.960453,0,6.5549331,140.04277,36.879158,0,93.629997,0.59002918,5,2.7413919,7.5148549,220.15182,274.71393,22.6481,0,0,35.484978,103.83299,38.062698,58.13308,209.25299,358,22,76,0.050007671,0.024163574,0.0,0,0,0 1450,[S+](CCCNC(=O)c1nc(sc1)-c1nc(sc1)CCNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)[C@H](NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@@H](NC[C@H](N)C(=O)N)CC(=O)N)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](OC([O-])=N)[C@H]1O)c1[nH]cnc1)C)C)[C@H](O)C)(C)C,Bleomycin,,,1,Fourches,1,1,LiuR_2015,,,,,,,,,,,,,,,,,2/3,LiuZ_SIDER Fourches LiuR,Positive,1,196.38582,0,0,3,5,28,1,21,1,179,21,49,96,44,326.01953,1.8213383,0,0,55,0,0,83,0,17,21,0,3,1.2024111,-2.7615893,-0.5607149,0.60480666,2.8206148,-2.9417033,-0.57961935,0.53596431,2.6351655,-2.5556355,-0.38603392,0.73257405,3.0075781,124.54018,35,0.34653464,21,184,8,101,7,41,0.40594059,155,0,70.98938,55.247658,34.143017,35.976997,45.34457,33.773434,13.920227,15.150302,19,0,0.83990234,36,0,-0.8556022,-0.43765372,0.086855471,3.3188171,-1.3717076,-0.42656562,0.054200001,3.226073,-0.52725101,-0.23897184,0.21560545,3.5362089,84.932846,41.049438,24.537848,72.329636,34.896988,20.835373,26.292566,38,24,0,3,-10.46973,-5.2234602,34.253834,1,1,34,0,6,40,6,25.642,-25.642,12.840956,-12.840956,0.021139381,0.033142336,178.76379,316.10049,134.44447,148.02118,147.34103,25.899061,0,81.756683,47.20961,0,0,17.047728,112.98472,121.33443,0.68096328,0.28577071,0.18886939,0.31903669,0.71422929,0.13016732,906.2962,380.33316,251.36687,424.60696,950.57001,173.2401,0.5,1,25.642,-25.642,0.03814055,0.038608532,0.39714676,0.24654028,0.19380037,0.60285324,0.75345975,0.40905288,528.5639,328.12125,257.92953,802.33929,1002.782,544.40979,18,1,6,0.03814055,0.038608532,0.85416669,-7.2260399,442.73508,121.33013,349.77875,114.40482,66.848541,82.250755,0,100.9902,48.187428,198.18736,33.782909,264.71829,287.00946,160.9328,122.8313,104.7058,155.13431,151.8073,277.57376,630.89001,0.15208042,7.6582117,4.9225326,12.896737,1330.9032,1684.2018,141.2807,13.566921,8.1367245,81.64035,621.12616,188.93863,383.98911,1414.5649,62651,159,488,0.00059575,0.9814508,0.2,2,3,1 1451,[nH]1c2ncnc(c2cc1)-c1cn(nc1)[C@H](CC#N)C1CCCC1,Ruxolitinib,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,48.522274,0,0,3,4,5,0,14,0,41,2,7,23,14,59.60434,1.4537643,0,0,17,0,0,18,0,6,0,0,0,1.3931485,-2.6354363,-0.56596673,0.58155537,2.7796166,-2.5436056,-0.49627987,0.65171188,2.9112735,-2.3992734,-0.40975866,0.74318999,3.0254917,25.617725,4,0.15384616,15,44,0,26,4,5,0.1923077,28,1,15.648053,12.813054,10.076985,11.242276,11.364505,8.0614805,5.3609905,6.2828231,1,0,0.73183405,10,0,-0.84561223,-0.41549656,0.087480739,2.7115877,-0.89595747,-0.31041595,0.16981831,2.8191457,-0.53357238,-0.19625992,0.23631305,2.9623241,16.467455,7.4861112,3.3833141,11.53125,5.1495948,2.2959919,2.5817943,6,1,1,0,1.405,-4.4583702,8.8154745,0,1,20,1,4,6,0,3.2579999,-3.2590001,1.6925581,-1.6925581,0.098525308,0.20426761,84.828156,76.919174,36.692875,8.6190128,0,0,0,29.65753,17.402626,0,27.163528,11.365152,0,0.13689101,0.96071506,0.29279417,0.039284952,0.039284952,0.70720583,0,281.2829,85.725731,11.502043,11.502043,207.05922,0,0.5,1,3.2579999,-3.2590001,0.14426029,0.21693771,0.54908383,0.29538387,0.24598433,0.45091617,0.70461613,0.20493184,160.76347,86.483955,72.020515,132.02147,206.30099,60.000957,5,0,4,0.14426029,0.21693771,1,3.5618839,0,52.010635,16.78553,47.661102,4.4107962,0,0,96.302383,98.323997,0,8.6445704,0,83.069992,21.196325,20.583715,10.230597,180.41382,0,0,83.18,0.46357921,5.7004399,3.232656,8.7570992,292.78494,418.63727,32.846104,0,0,0,175.7742,56.280586,44.211258,306.37299,1191,33,124,0.286336,0.38412875,0.1,0,0,0 1452,[nH]1cc(c2cc(ccc12)Cn1ncnc1)CCN(C)C,Rizatriptan,0,Zhu Calibration,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,44.569065,1,0,0,1,3,0,14,0,39,1,4,20,13,55.207066,1.4155657,0,0,15,0,0,19,0,5,0,0,0,1.5027652,-2.6034243,-0.42163634,0.46071231,2.5025437,-2.6762369,-0.35285947,0.45828593,2.5035586,-2.3194113,-0.24294786,0.73370707,2.7830276,26.710934,5,0.22727273,15,41,0,22,5,5,0.22727273,26,0,13.949383,11.874276,9.5854216,10.673362,9.7203465,6.7821693,3.4838157,4.5244045,0,0,0.69920993,11,0,-0.86479455,-0.33271262,-0.039382249,2.5504441,-0.95486647,-0.30850196,0.017963018,2.6478961,-0.51724976,-0.1573804,0.17643459,2.8426211,14.917356,6.8400002,3.8144045,10.785209,4.8533549,2.6694868,2.6172223,5,1,1,0,1.1,-1.8681099,7.9581122,0,1,15,1,3,5,0,3.3099999,-3.3110001,1.5222192,-1.5222192,0.10861961,0.23673762,81.500191,38.784641,51.004627,8.6190128,0,0,0,84.105576,12.254904,0,9.4210396,5.6825762,0,0.13689101,0.9800368,0.38283831,0.019963218,0.019963218,0.61716169,0,285.69,111.60099,5.8194671,5.8194671,179.90848,0,0.45454547,0.83333331,3.3099999,-3.3110001,0.12054381,0.24463908,0.53837693,0.27351043,0.10925728,0.4616231,0.7264896,0.35236582,156.94196,79.730873,31.849531,134.5675,211.77858,102.71796,6,0,3,0.12054381,0.24463908,1,2.17817,0,38.349422,16.78553,18.439579,6.37115,84.662781,0,108.43207,0,18.439579,7.9885702,0,38.349422,16.78553,6.37115,4.7171016,141.02295,18.439579,65.794373,49.740002,0.49991596,5.4594316,3.2627752,8.3275146,291.50946,385.22336,15.103616,0,0,5.6825762,205.25659,49.581036,20.786192,269.35199,871,25,104,0.15919445,0.20083256,0.0,0,0,0 1453,[nH]1cncc1C(C)c1cccc(C)c1C,Medetomidine,0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,35.748688,0,0,1,1,2,0,11,0,31,2,4,15,12,39.474369,1.2733668,0,0,13,0,0,16,0,2,0,0,0,1.9667646,-2.4866195,-0.4814283,0.52409858,2.4685497,-2.3522031,-0.37314802,0.63210338,2.6011324,-2.2123182,-0.31485468,0.68773872,2.7503557,19.471312,2,0.125,11,32,0,16,3,2,0.125,21,0,10.836499,9.411315,8.4641018,9.4222851,7.1983771,5.2424655,4.1873927,5.2901292,1,1,0.65492117,7,0,-0.84456909,-0.33920291,0.011018126,2.4820111,-0.80806756,-0.22208259,0.10865162,2.6115112,-0.50480562,-0.17067261,0.1472773,2.7626121,11.484375,4.8884296,2.3971462,8.2204742,3.4068823,1.634246,1.8670791,2,1,1,0,2.612,-3.0945599,6.3149114,0,1,11,1,2,2,0,1.779,-1.779,1.0273477,-1.0273477,0.16206862,0.33846366,66.099327,38.29847,4.2653861,8.6190128,0,0,0,44.120975,55.51239,0,0,5.6825762,0,0.13689101,0.97387266,0.47344521,0.02612731,0.02612731,0.52655482,0,216.91556,105.45283,5.8194671,5.8194671,117.2822,0,0.42857143,0.75,1.779,-1.779,0.18212479,0.31759414,0.90571243,0.25039825,0.055591289,0.094287552,0.74960178,0.038696263,201.73389,55.772457,12.382127,21.001141,166.96257,8.6190128,4,0,2,0.18212479,0.31759414,0.13333334,3.17834,0,16.78553,16.78553,0,12.313473,0,4.4107962,86.929436,0,99.978043,6.2020702,0,16.78553,16.78553,16.724268,0,86.929436,0,99.978043,28.68,0.59002918,5,2.6768448,7.5255885,222.73503,305.81543,0,0,0,0,171.48405,24.790518,11.365152,200.28499,353,21,76,0.32532915,0.02763723,0.0,0,0,0 1454,c12CCc3c1c(ccc2C)cc1c3ccc2c1cccc2,3-Methylcholanthrene,,,,,,,,,,,1,LiuZ_Pfizer,,,,,,,,,,,,1/1,LiuZ_Pfizer,Positive,1,47.628689,0,0,1,1,0,0,18,0,37,0,0,21,21,36.511108,0.98678672,0,0,21,0,0,16,0,0,0,0,0,1.4499551,-2.4001603,-0.61933297,0.65838534,2.496022,-2.3496735,-0.48211515,0.7893908,2.6111872,-2.1411514,-0.42675999,0.84881222,2.805702,17.491312,0,0,21,41,0,25,2,0,0,20,0,13.974327,12.110366,12.110366,13.974327,10.3265,7.6831746,7.6831746,10.3265,0,0,0.66374058,10,0,-0.76975793,-0.40568978,0.06236181,2.7100496,-0.74995106,-0.26359031,0.16700669,2.8999522,-0.5102219,-0.18798198,0.20732044,3.0500576,13.44,5,1.9262782,9.3113575,3.3944819,1.287414,1.5051064,0,0,1,1,6.5777001,-8.3382397,8.6747007,1,1,24,0,5,0,2,1.7819999,-1.7819999,0.77040404,-0.77040404,0.081755713,0.07939484,29.857702,38.388474,0,0,0,0,0,68.282066,98.03923,0,0,0,0,0,1,0.70905524,0,0,0.29094476,0,234.56747,166.32129,0,0,68.246178,0,0.5,1,1.7819999,-1.7819999,0.084175088,0.084175088,1,0.49844828,0,0,0.50155169,0,234.56747,116.91975,0,0,117.64772,0,5,0,5,0.084175088,0.084175088,0,5.5531602,0,0,0,0,9.5567245,37.736813,0,174.22644,0,33.326015,9.1105003,0,0,0,9.5567245,15.437786,196.52547,0,33.326015,0,0.51002371,5.643856,2.9450128,8.5101128,234.56747,404.31308,0,0,0,0,223.17874,0,0,268.35898,804,41,126,0.52540606,0.18469624,0.5,0,0,1 1455,n12CCCCc1nnc2CCN1CCN(CC1)c1ccccc1C,Dapiprazole,0,Zhu LD,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu Rodgers,Negative,0,56.943413,0,0,1,2,3,0,11,0,51,0,3,24,17,68.591469,1.3449308,0,0,19,0,0,27,0,5,0,0,0,1.1956524,-2.7642128,-0.53242493,0.45845005,2.6712983,-2.88486,-0.43999341,0.49426171,2.718627,-2.47258,-0.36875618,0.64206088,2.9548202,36.776588,4,0.14814815,11,54,0,27,3,4,0.14814815,43,0,16.35516,14.616537,12.380469,13.208896,11.809663,9.2498579,6.0344572,7.0436769,0,0,0.68293393,14,0,-0.85358626,-0.36005056,-0.030280799,2.7871816,-0.98687935,-0.3085621,0.019679911,2.8038986,-0.52351904,-0.17911962,0.14977235,3.0425341,17.415638,8.1314831,4.0655999,13.839835,6.3929906,3.1717789,3.6865807,5,0,1,0,2.4389999,-2.0924201,9.595006,0,1,22,1,4,7,0,3.0699999,-3.0680001,1.5265485,-1.5265485,0.088224329,0.20617093,201.36,17.061544,22.381124,0,0,0,0,50.613747,36.764713,18.842079,0,0,0,0,1,0.30609059,0,0,0.69390941,0,347.02322,106.22054,0,0,240.80267,0,0.5,1,3.0699999,-3.0680001,0.12019544,0.2731421,0.71760958,0.20191801,0.054296307,0.28239042,0.79808199,0.2280941,249.02719,70.070236,18.842079,97.996025,276.95297,79.153946,7,0,4,0.12019544,0.2731421,1,2.5538599,3.1243138,38.349422,0,92.197891,7.8414154,37.736813,0,70.572739,37.736813,54.522339,9.6701002,0,38.349422,3.1243138,7.8414154,2.7567475,164.48593,92.197891,33.326015,37.189999,0.44886449,5.7548876,3.5850852,8.8261032,347.02322,476.56146,18.842079,0,0,0,286.58154,22.381124,18.842079,325.45999,1535,36,128,0.052744877,0.68207318,0.2,0,0,0 1456,n12ncnc1N=C(C=C2N(CC)CC)C,Trapidil,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,33.101894,1,1,0,0,3,0,5,0,30,0,3,15,6,43.774437,1.4591479,0,0,10,0,0,15,0,5,0,0,0,2.0830412,-2.5939145,-0.25419113,0.22528398,2.5091178,-2.628804,-0.26469883,0.17397752,2.5097358,-2.3159442,-0.027784387,0.49830246,2.7904408,22.998104,3,0.1875,5,31,2,16,6,3,0.1875,24,0,10.836499,9.3049822,7.0689139,7.5604777,7.2575502,5.1820579,2.4915638,2.8080604,0,0,0.71311331,6,0,-0.826015,-0.32133463,-0.10908414,2.4222491,-0.92318517,-0.33012003,-0.036900248,2.4574788,-0.5174247,-0.11213572,0.099466681,2.6974185,11.484375,4.8884296,2.24,8.2397461,3.4155476,1.53125,1.8762163,5,0,1,0,0.075999998,-2.2706101,5.783412,0,1,10,1,2,3,0,2.822,-2.822,1.1382712,-1.1382712,0.22352698,0.2276274,88.534218,4.2653861,36.692875,0,0,15.681574,0,31.002581,37.495354,0,15.103616,5.6825762,0,0,0.90887862,0.38081047,0.024237055,0.091121368,0.61918956,0.066884309,213.09404,89.284126,5.6825762,21.364151,145.17406,15.681574,0.5,1,2.822,-2.822,0.21296953,0.29695252,0.61277151,0.14092532,0.088656284,0.38722852,0.85907465,0.29857224,143.6693,33.041096,20.786192,90.788895,201.41708,70.002701,3,0,2,0.21296953,0.29695252,1,1.5243,0,41.106171,0,36.879158,0,16.78553,0,36.756634,0,101.87714,5.9984999,0,55.134953,0,0,4.2270131,34.428715,39.635902,99.978043,46.310001,0.59002918,5,2.5194488,7.5475068,234.45818,287.84344,20.786192,0,0,0,144.63286,58.362206,20.786192,205.265,338,22,76,0.22495227,0.034053352,0.0,0,0,1 1457,n12nnnc1CCCCC2,Pentetrazol,0,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,21.62793,1,1,0,0,3,0,5,0,20,0,3,10,5,29.709505,1.4854753,0,0,6,0,0,10,0,4,0,0,0,1.9733523,-2.588757,-0.51317066,0.39990363,2.6275117,-2.4546163,-0.41468292,0.27191976,2.7471209,-2.3543186,-0.37333933,0.63819849,2.8673553,12.91207,0,0,5,21,0,11,2,0,0,16,0,6.8115549,5.8243885,4.0355339,4.112884,4.9663267,3.7169948,2.3535533,2.4082482,0,0,0.75751984,5,0,-0.79715151,-0.34018907,-0.051697168,2.3540883,-0.95310581,-0.30533814,-0.037,2.4224367,-0.52960449,-0.20295738,0.16496623,2.5766528,6.6942148,2.9387755,1.3827161,5.0944576,2.1601584,0.98765081,1.1004835,4,0,1,0,-0.072999999,0.14952999,3.7508814,0,1,11,1,2,2,0,0.75700003,-0.75599998,0.53980583,-0.53980583,0.28034481,0.4246017,56.016727,8.5307722,0,11.190562,0,0,0,43.721634,8.701313,9.4210396,0,0,0,0,1,0.44950622,0,0,0.55049378,0,137.58205,61.843987,0,0,75.73806,0,0.40000001,0.66666669,0.75700003,-0.75599998,0.41479525,0.55291003,0.73998886,0.16412419,0.16412419,0.26001117,0.83587581,0.095886968,101.80918,22.580544,22.580544,35.772869,115.0015,13.192325,3,0,2,0.41479525,0.55291003,1,0.66587001,0,51.52055,0,0,2.3279202,18.868406,0,0,56.605217,18.439579,3.5576999,0,51.52055,0,2.3279202,0,93.9132,0,0,43.599998,0.76016748,4.4594316,2.0480263,6.3449888,137.58205,182.40314,35.740047,0,0,0,83.533485,11.190562,35.740047,138.174,107,13,50,0.086246759,0.030481298,0.0,0,0,0 1458,n1c(N)c(N=Nc2ccccc2)ccc1N,Phenazopyridine,0,Zhu LD,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,32.194721,1,0,0,1,3,0,12,0,27,2,5,16,9,40.664825,1.5061047,0,0,11,0,0,11,0,5,0,0,0,1.695751,-2.2037556,-0.69238603,0.7203784,2.1668034,-2.3677862,-0.56638747,0.83004177,2.3636844,-1.8675489,-0.51822299,0.90352774,2.4952645,13.345277,2,0.11764706,12,28,1,17,2,2,0.11764706,15,0,11.380469,8.5377932,6.0414519,7.2591486,7.7540202,4.7431445,3.0713673,4.4663267,0,0,0.74016219,10,0,-0.78834772,-0.42158198,0.089731425,2.1490846,-1.3401804,-0.27591407,0.20410813,2.3404675,-0.40961137,-0.22403848,0.2365035,2.4589014,12.456747,6.0743804,3.7692308,7.6812253,3.609915,2.1782279,1.7330356,5,4,1,0,2.1440001,-2.0838201,6.11373,1,1,13,1,2,2,0,3.8280001,-3.8280001,1.3912907,-1.3912907,0.095639333,0.20610604,0,36.557255,63.556728,0,0,0,0,49.019615,36.764713,18.842079,0,5.6825762,13.302238,0,0.91514224,0.5525136,0.08485774,0.08485774,0.44748637,0,204.74039,123.61122,18.984816,18.984816,100.11398,0,0.5,1,3.8280001,-3.8280001,0.10710554,0.23510972,0.66100383,0.5525136,0.08485774,0.3389962,0.44748637,0.25413844,147.88321,123.61122,18.984816,75.841995,100.11398,56.857178,5,1,2,0.10710554,0.23510972,1,2.6614001,65.794373,16.78553,0,0,0,33.326015,0,123.50229,0,10.169335,6.36798,0,50.111546,0,0,10.169335,189.29666,0,0,89.650002,0.56510133,5.0874629,3.0658798,7.6640801,223.7252,288.1044,24.524654,0,0,35.484978,124.05856,22.381124,60.009636,213.244,485,20,78,0.1629623,0.031965196,0.0,0,0,1 1459,n1c(N)c2nc(-c3ccccc3)c(nc2nc1N)N,Triamterene,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,36.154724,0,0,1,2,4,0,16,0,30,3,7,19,8,46.481937,1.5493978,0,0,12,0,0,11,0,7,0,0,0,1.6892892,-2.2248015,-0.66246361,0.72640997,2.2120235,-2.3789034,-0.56702656,0.81185699,2.3651617,-1.8865031,-0.46652997,0.90916973,2.5455673,15.325277,1,0.047619049,17,32,0,21,2,1,0.047619049,15,0,13.405413,9.9076567,6.3867512,7.5769858,9.1478672,5.5655632,2.9106836,4.1498299,0,0,0.78272641,10,0,-0.78349704,-0.48735425,0.10398111,2.3304756,-1.3403563,-0.34610644,0.20380715,2.4425404,-0.41068959,-0.20793021,0.25268403,2.6468098,13.959184,5.7800002,2.8800001,8.5694799,3.4407814,1.6733301,1.5518793,7,6,1,1,0.58859003,-3.6060801,6.8835545,1,1,17,1,3,1,1,5.9299998,-5.9299998,1.9791104,-1.9791104,0.10219798,0.14398926,2.2085397,21.326929,87.494308,11.190562,15.681574,0,0,0,61.274521,0,5.6825762,17.047728,19.953358,0,0.78217715,0.42982775,0.1529855,0.21782288,0.57017225,0.064837374,189.17743,103.95818,37.001087,52.682659,137.90192,15.681574,0.5,1,5.9299998,-5.9299998,0.12141652,0.15177065,0.35065722,0.42982775,0.1764808,0.64934278,0.57017225,0.47286198,84.80999,103.95818,42.683662,157.05011,137.90192,114.36644,5,0,3,0.12141652,0.15177065,1,0.83340001,98.691559,67.14212,0,0,0,0,0,98.017693,0,6.5549331,7.3801198,0,67.14212,0,0,16.356703,186.90749,0,0,129.62,0.51875818,5.3923173,2.9907548,8.2074757,241.86009,323.57281,22.730305,0,0,53.22747,94.650116,49.253262,75.957771,253.269,670,31,102,0.39751014,0.063674249,0.0,0,0,0 1460,n1c(Nc2c(cc(cc2C)\C=C\C#N)C)ccnc1Nc1ccc(cc1)C#N,Rilpivirine,,,,,0,1,LiuR_2015,,,,,,,,,,,,,,,,,1/1,LiuR,Positive,1,57.322273,0,0,3,4,4,0,18,0,46,2,6,28,18,65.407928,1.4219115,0,0,22,0,0,18,0,6,0,0,0,1.4329538,-2.3851042,-0.64269167,0.69467735,2.3288944,-2.2626488,-0.53807992,0.7684809,2.4982588,-2.0647712,-0.45664555,0.85431087,2.6618869,24.957726,5,0.16666667,18,48,1,30,2,7,0.23333333,27,2,19.93251,15.562357,12.773502,15.104083,13.58405,8.6349926,6.25876,8.8120985,0,0,0.7102474,18,0,-0.78388506,-0.47986281,0.082685202,2.5067129,-0.89938664,-0.30394891,0.20019634,2.6589515,-0.4846575,-0.21478216,0.24058983,2.819016,22.68,11.4075,6.7600002,14.142986,6.9762168,4.0768743,3.5237336,6,2,1,0,3.6960001,-5.9699998,10.932117,0,1,19,1,3,7,1,5.1550002,-5.1550002,1.7668748,-1.7668748,0.11734582,0.13716736,67.992241,85.461411,28.428589,0,15.681574,0,0,117.6504,24.509808,0,35.484978,11.638934,0,0,0.9293766,0.48929852,0.030086588,0.070623383,0.51070148,0.040536791,359.52744,189.28412,11.638934,27.320509,197.56381,15.681574,0.5,1,5.1550002,-5.1550002,0.13967022,0.12027158,0.65921211,0.41834301,0.12181509,0.34078789,0.58165699,0.2189728,255.01485,161.83513,47.123913,131.83308,225.0128,84.709175,9,0,3,0.13967022,0.12027158,1,4.9891081,0,69.59256,0,95.322205,12.7423,0,0,158.35983,17.643185,76.39254,11.03174,0,95.689774,0,45.945793,45.762009,158.35983,17.643185,66.652031,97.419998,0.38983503,5.9068904,3.8098438,9.2868052,386.84793,515.91602,46.850132,0,0,11.365152,243.62611,67.471146,58.215282,366.42798,2372,41,140,0.70995712,0.47326699,0.8,1,0,1 1461,n1c(nc(nc1N(C)C)N(C)C)N(C)C,Altretamine,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,0,1,Chen,2/5,Zhu LiuR LiuZ_SIDER Rodgers Chen,Negative,0,34.442272,1,1,0,0,3,0,6,0,33,0,3,15,6,47.367256,1.4353714,0,0,9,0,0,18,0,6,0,0,0,2.6609871,-2.4746828,-0.14773518,0.039524917,2.3946793,-2.5745413,-0.24657108,0.123,2.346894,-2.1717119,0.1057,0.21395159,2.6946723,29.577726,3,0.2,6,33,0,15,4,3,0.2,27,0,11.585422,10.183282,7.5,7.7320509,6.9135914,4.6957426,0,0,0,0,0.69647628,6,0,-0.8160485,-0.3884773,-0.12047508,2.3478305,-0.98431534,-0.47830108,-0.037,2.3476739,-0.48406541,-0.054299999,-0.048641272,2.6207969,13.066667,5.3650794,3.5,9.5738888,3.8348997,2.4512928,2.4476604,6,0,1,0,-0.68000001,-2.0376501,5.7793217,0,1,6,1,1,3,0,4.3740001,-4.3740001,1.3390349,-1.3390349,0.15622854,0.18566866,76.776947,0,0,0,47.044724,0,0,139.43213,0,0,17.047728,0,0,0,0.83216387,0.55825549,0,0.16783613,0.44174454,0.16783613,233.25681,156.47986,0,47.044724,123.82167,47.044724,0.33333334,0.5,4.3740001,-4.3740001,0.16460906,0.19158664,0.27390841,0.060819246,0.060819246,0.72609156,0.93918073,0.66527236,76.776947,17.047728,17.047728,203.52458,263.25381,186.47685,4,0,1,0.16460906,0.19158664,1,0.069600001,9.372942,50.35659,0,0,0,197.38312,0,0,0,5.6972785,6.2807999,0,50.35659,9.372942,0,5.6972785,0,0,197.38312,48.389999,0.56650949,4.9068904,2.5597928,7.5440364,280.30154,301.927,17.047728,0,0,0,203.39676,47.044724,17.047728,210.285,354,21,72,0.42118114,0.0025908113,0.0,0,0,0 1462,n1c/2c(CCc3c(cccc3)\C\2=C\2/CCN(CC/2)C)ccc1,Azatadine,0,Zhu LD,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,52.069447,0,0,1,1,2,0,12,0,44,0,2,22,20,53.668934,1.2197485,0,0,20,0,0,22,0,2,0,0,0,1.5928988,-2.7186339,-0.50113505,0.56242734,2.6315815,-2.7419264,-0.40738639,0.6562748,2.6684527,-2.4355206,-0.36146626,0.70728487,2.9112563,27.350554,0,0,12,47,1,25,2,0,0,34,0,14.940947,13.17852,12.284093,13.656489,10.8265,8.2583809,6.6969056,8.5244045,0,0,0.66176754,9,0,-0.85849071,-0.33639047,0.037297599,2.8082719,-0.9521271,-0.27683684,0.11800856,2.8972826,-0.51364571,-0.17820205,0.15259337,3.0869191,15.5232,6.8571429,3.1653478,11.804927,5.1413884,2.3490553,2.7588053,2,0,1,0,3.0699999,-2.88904,9.0632219,0,1,24,1,4,2,0,2.95,-2.951,1.1159489,-1.1159489,0.07433667,0.27306929,109.31989,36.557255,0,0,0,0,0,76.924461,63.483059,0,0,0,5.6825762,0,0.98053694,0.50036466,0.01946306,0.01946306,0.49963531,0,286.28467,146.0901,5.6825762,5.6825762,145.87715,0,0.44444445,0.80000001,2.95,-2.951,0.11457627,0.27448323,0.78006434,0.30156177,0.0270274,0.21993564,0.69843823,0.19290824,227.75325,88.046158,7.8911157,64.214005,203.9211,56.322891,5,0,4,0.11457627,0.27448323,1,3.52493,0,19.909843,0,40.064732,12.313473,73.819572,0,123.07346,37.736813,0,8.9778004,0,19.909843,3.185575,15.499047,0,198.54709,36.879158,32.897186,16.129999,0.47938794,5.643856,2.9295075,8.6701803,291.96725,438.83987,5.6825762,0,0,0,270.62518,0,5.6825762,290.41,928,40,120,0.020840259,0.5345993,0.1,0,0,1 1463,n1c2N3C(c4c(Cc2ccc1)cccc4)CN(CC3)C,Mirtazapine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,I ,0,Rodgers,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,45.889069,1,1,0,0,2,0,12,0,39,0,2,20,16,51.178307,1.3122643,0,0,17,0,0,19,0,3,0,0,0,1.6450362,-2.7487803,-0.5327462,0.60258925,2.6795168,-2.8320804,-0.43711871,0.69990385,2.6679292,-2.4573989,-0.40179542,0.73872614,2.9689186,26.050934,0,0,12,42,0,23,2,0,0,30,0,13.526733,11.78887,10.447229,11.664926,9.8264999,7.2962303,4.9367223,6.4494896,1,1,0.68153399,8,0,-0.85469455,-0.35501379,0.061285924,2.8079643,-0.95652044,-0.29371753,0.14235386,2.8720803,-0.51129609,-0.18363217,0.16228475,3.0891287,13.648394,5.6528926,2.4934359,10.230611,4.1676807,1.8161062,2.1318958,3,0,1,0,2.5039999,-2.3374701,8.01402,0,1,22,1,4,0,0,3.599,-3.5999999,1.2113193,-1.2113193,0.093578823,0.24956465,111.94345,37.269047,11.190562,0,0,0,0,42.119213,61.274521,0,0,5.6825762,0,0,0.97891277,0.40476683,0.02108724,0.02108724,0.5952332,0,263.79678,109.07631,5.6825762,5.6825762,160.40306,0,0.375,0.60000002,3.599,-3.5999999,0.14253959,0.23277777,0.66032249,0.3185313,0.02108724,0.33967748,0.68146867,0.31859025,177.9433,85.837616,5.6825762,91.536079,183.64175,85.8535,5,0,4,0.14253959,0.23277777,1,2.5743699,3.1243138,19.909843,0,55.318733,9.5567245,51.765594,0,123.07346,3.9819686,2.3279202,8.118,0,19.909843,3.1243138,13.538693,2.3279202,141.94186,55.318733,32.897186,19.370001,0.51481563,5.523562,2.7283206,8.4014568,269.47937,389.35696,5.6825762,0,0,0,239.08212,11.190562,5.6825762,265.35999,687,38,112,0.030605841,0.31466267,0.0,0,0,1 1464,n1c2c(c3n(cnc3c1N)CC(C)C)cccc2,Imiquimod,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,39.708687,0,0,1,1,2,0,13,0,34,1,3,18,12,47.670769,1.4020814,0,0,14,0,0,16,0,4,0,0,0,1.7921485,-2.6092207,-0.52603155,0.60265511,2.558502,-2.4938068,-0.42827535,0.71236539,2.6792214,-2.3602014,-0.38722029,0.78132117,2.8108878,21.451311,2,0.1,15,36,0,20,4,2,0.1,21,0,12.698306,10.590199,8.6712084,9.7067423,8.6647034,6.1560268,4.1402993,5.2127786,0,0,0.70248097,8,0,-0.84823912,-0.36219865,0.058000874,2.5415213,-1.3347205,-0.24331138,0.14045092,2.673008,-0.52959818,-0.17837995,0.18440625,2.842366,13.005,5.1747918,2.4000001,9.0352964,3.5105081,1.5995103,1.7621377,4,2,1,0,3.1175301,-3.05002,7.1531343,1,1,15,1,3,2,0,2.8380001,-2.8369999,1.437775,-1.437775,0.091998674,0.22899488,53.789337,51.697575,39.393524,0,0,0,0,12.254904,74.260063,0,0,11.365152,6.6511192,0,0.92776495,0.41911125,0.072235078,0.072235078,0.58088875,0,231.3954,104.53124,18.016272,18.016272,144.88043,0,0.5,1,2.8380001,-2.8369999,0.14446793,0.31723651,0.70716572,0.29563746,0.072235078,0.29283428,0.70436251,0.22059919,176.3754,73.735435,18.016272,73.036285,175.67624,55.020016,4,0,3,0.14446793,0.31723651,1,3.0890999,32.897186,35.47015,0,0,4.4107962,0,0,96.36364,0,87.419525,7.4489398,0,35.47015,4.4107962,0,11.333296,138.69504,0,66.652031,56.73,0.53921634,5.321928,2.7819161,8.071826,249.41168,342.08755,11.365152,0,0,17.742489,166.86612,35.981079,29.107641,240.31,550,29,98,0.14424361,0.14061826,0.0,0,0,0 1465,n1cc(ccc1)C1N(CCC1)C,Nicotine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,1/4,Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,29.135101,1,1,0,0,2,0,6,0,26,0,2,12,10,33.689182,1.2957377,0,0,10,0,0,14,0,2,0,0,0,1.901908,-2.5443935,-0.419274,0.44912681,2.6967871,-2.5613914,-0.35372382,0.53689343,2.7824521,-2.2562439,-0.26429379,0.59364206,2.9656665,18.604898,1,0.07692308,6,27,0,13,2,1,0.07692308,21,0,8.3889055,7.4024987,6.5080719,7.1044478,5.8770099,4.4789782,2.9409404,3.5580783,1,1,0.65963781,6,0,-0.85847491,-0.33862561,0.012790701,2.4668431,-0.92747623,-0.25152096,0.088372082,2.5532978,-0.52545726,-0.16145471,0.10925543,2.7197926,8.5917158,3.8062284,1.8595041,6.8556819,2.968488,1.4242733,1.6959175,2,0,1,0,1.375,-0.55057001,4.9848509,0,1,11,1,2,2,0,1.874,-1.874,0.75445336,-0.75445336,0.11036251,0.3955074,75.026268,21.326929,0,0,0,0,0,68.297081,12.254904,0,0,0,5.6825762,0,0.96887755,0.47229105,0.031122437,0.031122437,0.52770895,0,176.90518,86.234566,5.6825762,5.6825762,96.353195,0,0.5,1,1.874,-1.874,0.22091782,0.43223053,0.75212169,0.17745398,0.031122437,0.24787834,0.82254601,0.2167559,137.32822,32.400925,5.6825762,45.259552,150.18683,39.576973,3,0,2,0.22091782,0.43223053,1,1.9438,0,19.909843,0,18.439579,3.185575,32.897186,0,69.71508,41.718781,0,4.8952999,0,19.909843,0,7.1675434,0,107.4519,18.439579,32.897186,16.129999,0.68129086,4.7004399,2.4428155,6.8602829,182.58775,245.94708,5.6825762,0,0,0,166.94005,0,5.6825762,162.23599,191,14,60,0.16898459,0.016152313,0.0,0,0,0 1466,n1cc(ccc1)CN,Picolamine,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,18.094343,1,1,0,0,2,0,6,0,16,1,3,8,6,22.490225,1.4056391,0,0,6,0,0,8,0,2,0,0,0,2.1889248,-2.3521945,-0.57868338,0.65532821,2.2763474,-2.4785032,-0.48942488,0.74449807,2.3646979,-2.0595973,-0.45027086,0.79065382,2.5662787,9.4056559,1,0.125,6,16,0,8,3,1,0.125,10,0,5.8199911,4.5410719,3.5165079,4.112884,3.9318516,2.5222163,1.5975703,2.2247448,0,0,0.68060076,5,0,-0.83103055,-0.35299683,0.078521617,1.9702399,-1.3370821,-0.2552467,0.15138589,2.0701494,-0.48868826,-0.20011251,0.17635956,2.251349,6.125,3.1111112,1.8,4.2847099,2.0472128,1.1215943,1.096464,2,2,1,0,-0.071000002,0.20834,3.3326168,0,1,6,1,1,1,0,2.0539999,-2.0539999,0.70250672,-0.70250672,0.16870913,0.46414423,55.214928,17.061544,17.238026,0,0,0,0,14.463444,12.254904,0,0,0,5.6825762,6.6511192,0.90406764,0.30374965,0.095932387,0.095932387,0.69625032,0,116.23284,39.052044,12.333695,12.333695,89.514496,0,0.40000001,0.66666669,2.0539999,-2.0539999,0.20155793,0.48198637,0.66737813,0.30374965,0.095932387,0.3326219,0.69625032,0.23668951,85.802498,39.052044,12.333695,42.764046,89.514496,30.430351,3,0,1,0.20155793,0.48198637,1,0.80669999,32.897186,16.78553,0,0,3.185575,0,0,69.71508,0,18.439579,3.23334,0,16.78553,0,3.185575,32.897186,88.154663,0,0,38.91,0.8112781,4,2.0596514,5.6422834,128.56654,158.89491,5.6825762,0,0,0,94.724045,0,23.425066,108.144,64,7,34,0.14131172,0.0052563082,0.0,0,0,1 1467,n1ccc(N\C(=N\C(C(C)(C)C)C)\NC#N)cc1,Pinacidil,,,1,Fourches,,,,,,,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,1/4,Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,41.049068,1,0,0,1,3,0,6,0,37,2,5,18,11,52.323795,1.4141567,0,0,13,0,0,19,0,5,0,0,0,2.4372406,-2.7101309,-0.31180221,0.34889796,2.6755359,-2.6627815,-0.22797838,0.38962844,2.7455609,-2.4654095,-0.091909602,0.48335171,2.921325,25.390932,2,0.11111111,6,37,1,18,5,6,0.33333334,29,1,13.596012,11.228393,8.8867512,9.7675848,8.4308701,5.8318524,3.6100423,4.1825218,1,1,0.6847918,9,0,-0.81631047,-0.35364509,0.035173472,2.5232563,-1.1481107,-0.26386139,0.052554958,2.5863817,-0.5309363,-0.13091548,0.12921412,2.7743938,16.055555,7.5555553,6.1440001,11.242179,5.1686025,4.1307964,3.2281306,5,2,1,0,2.2679999,-1.95788,7.1718202,0,1,7,1,1,6,0,3.5050001,-3.5050001,1.5428436,-1.5428436,0.13666342,0.2108908,91.376015,24.472891,0,42.028545,15.681574,0,0,43.257484,56.243034,0,17.742489,5.6825762,5.8194671,0.13689101,0.90966666,0.42613918,0.038483325,0.090333357,0.57386082,0.051850032,275.12045,128.88194,11.638934,27.320509,173.55902,15.681574,0.44444445,0.80000001,3.5050001,-3.5050001,0.20998573,0.22310984,0.70163596,0.17818761,0.097147636,0.29836401,0.82181239,0.20121638,212.20346,53.891232,29.381424,90.237503,248.54973,60.856079,5,0,1,0.20998573,0.22310984,1,2.354784,18.01075,36.695374,3.9819686,47.232273,0,16.78553,0,69.71508,0,136.06081,7.2960401,0,64.630417,18.01075,20.154888,20.767498,69.71508,1.8990928,133.30406,73.099998,0.50325835,5.1699252,3.0393214,8.0511703,302.44098,358.25488,29.107641,0,0,11.365152,203.2489,40.472092,40.472794,245.33,651,22,84,0.20789453,0.083888367,0.0,0,0,0 1468,n1ccccc1/C(=C/CN1CCCC1)/c1ccc(cc1)C,Triprolidine,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/1,LiuR,Negative,0,50.309444,0,0,1,2,2,0,12,0,43,0,2,21,19,52.511265,1.2211922,0,0,19,0,0,22,0,2,0,0,0,1.5635765,-2.5442235,-0.58882397,0.65997022,2.678149,-2.6182003,-0.49875239,0.74793667,2.6982925,-2.2471886,-0.43630207,0.82150286,2.948293,27.350554,4,0.17391305,12,45,1,23,3,4,0.17391305,32,0,14.493353,12.626114,11.731687,13.208896,10.3265,7.7374549,6.3069658,8.1935062,0,0,0.64999902,10,0,-0.86019975,-0.37263411,0.067650497,2.5990169,-0.95879537,-0.26386139,0.14185947,2.6791074,-0.52623183,-0.19147693,0.17357616,2.8749082,15.879017,8.0222225,4.4875345,11.905862,5.9212909,3.2724812,3.3570509,2,0,1,0,3.8640001,-3.4607201,8.8206434,0,1,18,1,3,5,0,2.9679999,-2.9690001,1.1613163,-1.1613163,0.071432471,0.25719705,87.596802,45.088024,0,0,0,0,0,89.253304,75.737961,0,0,0,5.6825762,0,0.98126781,0.56261402,0.018732203,0.018732203,0.43738598,0,297.67609,170.67384,5.6825762,5.6825762,132.68483,0,0.5,1,2.9679999,-2.9690001,0.13746631,0.27281913,0.78832316,0.35647205,0.059129611,0.21167685,0.64352793,0.15254724,239.14465,108.13889,17.937481,64.214005,195.21977,46.276527,5,0,3,0.13746631,0.27281913,1,3.7348101,0,19.909843,0,58.504311,9.1278973,0,0,158.35983,37.736813,33.326015,8.7107,0,19.909843,3.185575,9.1278973,0,196.09665,55.318733,33.326015,16.129999,0.48250595,5.523562,3.1406131,8.5064611,303.35867,428.30679,5.6825762,0,0,0,282.0166,0,5.6825762,278.39899,953,27,106,0.1744193,0.18667398,0.0,0,0,0 1469,n1ccccc1CCNC,Betahistine,1,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/4,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,24.281515,1,1,0,0,2,0,6,0,22,1,3,10,8,29.087946,1.3221793,0,0,8,0,0,12,0,2,0,0,0,2.0467131,-2.5293427,-0.53111792,0.59906393,2.4526131,-2.6845553,-0.43989706,0.68793273,2.3964245,-2.2551227,-0.40388873,0.72783202,2.7169986,15.098484,3,0.30000001,6,22,0,10,5,3,0.30000001,16,0,7.2342043,6.1708283,5.2236147,5.8199911,4.9318519,3.4775877,2.1422286,2.8164966,0,0,0.65051645,7,0,-0.85276163,-0.34859586,0.065342836,2.1543727,-1.1527712,-0.25377703,0.14060968,2.1856322,-0.51067799,-0.18278204,0.16073216,2.4149373,8.1000004,4.7603307,3.1111112,6.1425581,3.4851127,2.2124572,2.1407509,2,1,1,0,0.50400001,-0.081629999,4.2865434,0,1,6,1,1,3,0,1.97,-1.97,0.73679453,-0.73679453,0.16509952,0.43243316,75.196808,17.061544,8.6190128,0,0,0,0,47.748497,12.254904,0,0,0,5.6825762,0.13689101,0.96509022,0.39485767,0.034909774,0.034909774,0.6051423,0,160.88077,65.822868,5.8194671,5.8194671,100.87737,0,0.42857143,0.75,1.97,-1.97,0.18274112,0.45685279,0.69484448,0.25545362,0.034909774,0.30515552,0.74454635,0.27024573,115.83073,42.584179,5.8194671,50.869495,124.11605,45.050026,4,0,1,0.18274112,0.45685279,1,0.84346998,18.01075,16.78553,0,18.439579,2.7567475,51.765594,0,70.143913,0,0,4.18677,0,16.78553,18.01075,2.7567475,0,89.012314,18.439579,32.897186,24.92,0.72192812,4.321928,2.5657051,6.2731547,166.70023,209.36903,5.6825762,0,0,0,144.43201,0,11.365152,136.198,133,9,42,0.27787012,0.017836943,0.0,0,0,1 1470,n1ccccc1N(Cc1ccccc1)CCN(C)C,Tripelennamine,0,Zhu LD,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/3,Zhu LiuZ_Pfizer Ekins,Positive,1,45.462654,1,0,0,1,2,0,12,0,40,0,2,19,15,51.883572,1.2970892,0,0,16,0,0,21,0,3,0,0,0,1.8439122,-2.6443603,-0.52622479,0.58338648,2.5429609,-2.73967,-0.43923113,0.68003941,2.5231373,-2.3514674,-0.39237547,0.72003245,2.8320627,28.237347,6,0.30000001,12,41,0,20,7,6,0.30000001,29,0,13.501789,11.659114,10.317472,11.639982,9.2540197,6.6014352,4.0529122,5.6329932,0,0,0.6502471,9,0,-0.86105347,-0.345613,0.058861338,2.5405886,-0.96784627,-0.26386139,0.1384009,2.6109848,-0.51516986,-0.18308251,0.15789051,2.8191683,15.39,8.3232002,5.4791913,11.69976,6.2230783,4.0436435,3.8320277,3,0,1,0,2.6589999,-2.0311999,7.9841185,0,1,12,1,2,6,0,3.612,-3.612,1.2879049,-1.2879049,0.085068323,0.23846792,107.50752,38.388474,11.190562,0,0,0,0,73.195724,73.529427,0,0,5.6825762,0,0,0.98163915,0.49244118,0.018360844,0.018360844,0.50755882,0,303.81171,152.40773,5.6825762,5.6825762,157.08656,0,0.44444445,0.80000001,3.612,-3.612,0.14202657,0.23200443,0.66743332,0.34226915,0.018360844,0.33256671,0.65773082,0.31420586,206.56679,105.93034,5.6825762,102.92749,203.56393,97.244919,5,0,2,0.14202657,0.23200443,1,2.9161999,3.1243138,19.909843,0,36.879158,3.185575,65.794373,0,158.35983,0,20.767498,8.0488005,0,19.909843,3.1243138,3.185575,2.3279202,176.79941,36.879158,65.794373,19.370001,0.5023343,5.321928,3.0427592,8.2160759,309.49429,392.71994,5.6825762,0,0,0,277.67343,11.190562,5.6825762,255.36499,742,23,90,0.40444589,0.074072033,0.0,0,0,1 1471,n1ccccc1[C@@H](C)C=1c2c(CC=1CCN(C)C)cccc2,Dimetindene,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,53.40303,0,0,1,2,2,0,12,0,46,0,2,22,20,55.60619,1.2088301,0,0,20,0,0,24,0,2,0,0,0,1.7000366,-2.6218171,-0.52423662,0.57160443,2.5759048,-2.665062,-0.42274743,0.67177868,2.6891012,-2.3369796,-0.38639176,0.71273947,2.8740807,29.536968,5,0.20833333,12,48,1,24,5,5,0.20833333,35,0,15.526733,13.7119,12.817472,14.242276,10.664703,8.0238466,6.3313861,8.1935062,1,0,0.64590847,10,0,-0.86320353,-0.34267813,0.025959229,2.7528918,-0.95310986,-0.25313997,0.13447872,2.8705215,-0.51798606,-0.1799487,0.15831505,3.0377324,16.84375,7.7134986,3.9256198,12.809166,5.7834716,2.9132652,3.3673387,2,0,1,0,3.5339999,-3.0864899,9.2477856,0,1,16,1,3,5,0,3.066,-3.0669999,1.1911389,-1.1911389,0.069634087,0.25861293,104.88396,34.123089,0,0,0,0,0,95.015434,82.230736,0,0,0,5.6825762,0,0.98234874,0.56821495,0.017651271,0.017651271,0.43178502,0,316.25323,182.92874,5.6825762,5.6825762,139.00705,0,0.5,1,3.066,-3.0669999,0.091976516,0.26410171,0.76311386,0.3046959,0.024511458,0.23688614,0.6953041,0.21237469,245.67368,98.092522,7.8911157,76.262131,223.84328,68.371017,5,0,3,0.091976516,0.26410171,0.22727273,4.1466699,0,19.909843,0,18.439579,9.1278973,87.848358,4.4107962,143.90222,18.868406,33.326015,9.2889004,0,19.909843,0,16.724268,3.185575,178.45346,18.439579,99.120392,16.129999,0.46637034,5.5849624,3.1057401,8.6524448,321.93579,452.73596,5.6825762,0,0,0,297.82507,0,5.6825762,292.42599,1019,33,114,0.31766415,0.24323279,0.0,1,0,0 1472,n1ccccc1[C@H](CCN(C)C)c1ccccc1,Pheniramine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,43.695862,0,0,1,2,2,0,12,0,38,0,2,18,16,46.982685,1.2363864,0,0,16,0,0,20,0,2,0,0,0,1.919592,-2.6472101,-0.52579445,0.5924083,2.5765526,-2.6777792,-0.43224132,0.68557364,2.6386638,-2.3726869,-0.398619,0.72381932,2.8433809,25.164141,5,0.2631579,12,39,0,19,6,5,0.2631579,27,0,12.794683,11.082144,10.187716,11.510225,8.7708569,6.377418,4.6849575,6.2996597,1,0,0.6412462,8,0,-0.86391991,-0.34528044,0.062733956,2.5725071,-0.95313901,-0.26042196,0.13950446,2.6675222,-0.51972491,-0.18252605,0.1591624,2.8407986,14.409972,7.5555553,4.5659928,10.774028,5.5440001,3.3039525,3.3184006,2,0,1,0,2.859,-2.0568099,7.6792669,0,1,12,1,2,5,0,2.773,-2.7739999,1.103425,-1.103425,0.075169466,0.27941453,70.364716,38.388474,0,0,0,0,0,95.089363,73.529427,0,0,0,5.6825762,0,0.97992408,0.61578721,0.020075904,0.020075904,0.38421282,0,277.37198,174.30136,5.6825762,5.6825762,108.75319,0,0.5,1,2.773,-2.7739999,0.10349802,0.2919971,0.76911771,0.37424004,0.020075904,0.23088227,0.62575996,0.21080637,217.70227,105.93034,5.6825762,65.35228,177.12421,59.669704,4,0,2,0.10349802,0.2919971,0.6111111,3.1652,0,19.909843,0,18.439579,5.9423227,65.794373,4.4107962,158.35983,18.868406,0,7.5693002,0,19.909843,0,10.353119,0,177.22824,18.439579,65.794373,16.129999,0.52150291,5.2479277,2.9047189,8.0661182,283.05457,374.81705,5.6825762,0,0,0,261.79102,0,5.6825762,240.34999,614,23,86,0.12146179,0.038715076,0.0,0,0,0 1473,n1cccnc1NC(C)C,Isaxonine phosphate,,,1,Fourches,,,,,,,,,,,,,,,,,1,1,Chen,2/2,Fourches Chen,Positive,1,22.954723,1,1,0,0,2,0,6,0,21,1,3,10,6,29.778545,1.418026,0,0,7,0,0,11,0,3,0,0,0,2.1635454,-2.5559285,-0.45446354,0.547616,2.4953957,-2.5859671,-0.41302496,0.60502666,2.5172975,-2.2900929,-0.3363823,0.65963227,2.7620561,15.325277,2,0.2,6,21,0,10,4,2,0.2,15,0,7.3973413,6.2038283,4.809401,5.276021,4.7876935,3.3236537,1.8213673,2.1547005,0,0,0.68492496,6,0,-0.80376273,-0.31805557,0.065230347,2.1236835,-0.98186523,-0.2835795,0.13586058,2.1759963,-0.51511538,-0.18187515,0.14492768,2.3826234,8.1000004,4,3.1111112,5.697825,2.688818,2.0140831,1.5320413,3,1,1,0,0.347,-1.34036,4.0639362,0,1,6,1,1,2,0,2.2590001,-2.2590001,0.8300423,-0.8300423,0.24299441,0.30596665,66.495491,12.796158,8.6190128,0,15.681574,0,0,49.750259,0,0,0,11.365152,0.13689101,0,0.83509541,0.37157616,0.06977509,0.16490456,0.62842381,0.095129475,137.66092,61.252304,11.502043,27.183617,103.59224,15.681574,0.5,1,2.2590001,-2.2590001,0.31872511,0.38468349,0.76372534,0.14411728,0.06977509,0.23627467,0.8558827,0.16649958,125.89595,23.756947,11.502043,38.948589,141.0876,27.446548,3,0,1,0.31872511,0.38468349,1,1.2969,0,51.58181,3.9819686,0,0,0,0,52.071899,0,68.551125,4.0790701,0,33.57106,0,3.9819686,19.909843,52.071899,0,66.652031,37.810001,0.72192812,4.321928,2.4245358,6.2958374,164.84454,200.29347,11.365152,0,0,5.6825762,121.92396,15.681574,17.047728,137.186,126,9,44,0.2455748,0.0056282962,0.0,0,0,1 1474,n1cn(nc1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N,Letrozole,1,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/3,Zhu LiuR LiuZ_SIDER,Positive,1,42.754723,0,0,1,2,4,0,17,0,33,0,4,22,13,47.314751,1.4337803,0,0,17,0,0,11,0,5,0,0,0,1.6330545,-2.3907266,-0.65995997,0.70415056,2.3924377,-2.2946467,-0.56112045,0.79656726,2.5105925,-2.097641,-0.48290011,0.88518381,2.683373,16.645277,3,0.125,17,35,0,24,2,5,0.20833333,16,2,15.363597,11.586921,9.350853,11.372033,10.813193,6.6582928,4.7200847,6.7491498,0,0,0.73139507,12,0,-0.81477505,-0.4153147,0.11064163,2.4776785,-0.89597744,-0.33187857,0.19397192,2.5895853,-0.4741236,-0.21605732,0.25325075,2.7695689,16.84375,8.203125,4.1103301,10.187988,4.8291588,2.3724232,2.2363369,5,0,1,0,1.789,-4.1150498,8.4363003,0,1,17,1,3,5,0,3.8740001,-3.8740001,1.4356453,-1.4356453,0.096108988,0.16733541,0,83.404564,54.150585,0,0,0,0,53.436695,49.019615,0,44.906017,5.6825762,0,0,0.98044538,0.52665132,0.019554628,0.019554628,0.47334868,0,284.91748,153.04491,5.6825762,5.6825762,137.55515,0,0.5,1,3.8740001,-3.8740001,0.14016521,0.18249871,0.60230392,0.52665132,0.17408322,0.39769605,0.47334868,0.22361283,175.02956,153.04491,50.588596,115.5705,137.55515,64.981903,6,0,3,0.14016521,0.18249871,1,2.754668,0,35.225109,0,95.322205,12.7423,0,0,174.71654,3.9819686,0,7.9688001,0,97.343819,0,49.927761,0,174.71654,0,0,78.290001,0.46637034,5.5849624,3.2277224,8.6350002,290.60007,390.09012,50.588596,0,0,0,142.00166,90.180046,50.588596,285.31,1058,32,112,0.19211541,0.050464317,0.3,0,0,1 1475,n1cn(nc1)Cc1cc(cc(c1)C(C#N)(C)C)C(C#N)(C)C,Anastrozole,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,A ,1,Rodgers,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,48.089066,0,0,2,3,4,0,11,0,41,0,4,22,13,57.852501,1.4110366,0,0,17,0,0,19,0,5,0,0,0,2.0927193,-2.5456557,-0.35503688,0.25320297,2.5609221,-2.4899187,-0.23642698,0.33800742,2.6253321,-2.2980127,-0.077150494,0.5179249,2.8159149,25.390932,4,0.17391305,11,42,0,23,4,6,0.26086956,29,2,16.380468,13.329926,11.093858,12.388906,10.281154,7.081841,5.0856042,6.1421952,0,0,0.69570792,9,0,-0.82265896,-0.33658528,-0.088681489,2.6645889,-0.8958593,-0.29298139,-0.029998412,2.7558823,-0.51478231,-0.13156997,0.098886855,2.9282429,18.340265,7.2664361,4.5211182,12.595922,4.8928137,3.0007689,2.8013411,5,0,1,0,2.9189999,-3.2771699,8.6532116,0,1,11,1,2,6,0,3.2679999,-3.2679999,1.4280853,-1.4280853,0.096602596,0.17343827,51.184631,75.118271,51.004627,0,0,0,0,81.616325,36.764713,0,44.906017,5.6825762,0,0,0.98358953,0.48796067,0.016410485,0.016410485,0.5120393,0,340.59457,168.96964,5.6825762,5.6825762,177.30753,0,0.44444445,0.80000001,3.2679999,-3.2679999,0.12209302,0.21634027,0.63723606,0.27139798,0.14609279,0.36276391,0.72860199,0.21667112,220.66031,93.978928,50.588596,125.61686,252.29823,75.028267,5,0,2,0.12209302,0.21634027,0.40909091,3.195168,0,35.225109,0,95.322205,9.5567245,0,0,86.50061,0,151.74364,8.3049002,0,97.343819,0,42.760216,0,104.94019,0,133.30406,78.290001,0.4530769,5.523562,3.0446894,8.6602802,346.27716,421.69131,50.588596,0,0,0,191.98441,90.180046,50.588596,293.37399,1015,33,114,0.39174601,0.056389991,0.1,0,0,1 1476,n1ncc2c(cccc2)c1NN,Hydralazine,1,Zhu Calibration,1,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,moderate hepatotoxic,1,LiuZ_OBrien,,,,,,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien,Positive,1,23.814344,1,1,0,0,3,0,10,0,20,2,5,12,7,30.438562,1.5219281,0,0,8,0,0,8,0,4,0,0,0,2.0203762,-2.2528727,-0.65012759,0.66233116,2.1788254,-2.5490599,-0.64842945,0.69310546,2.3437374,-1.900293,-0.47566402,0.83265865,2.5293455,8.745656,1,0.07692308,11,21,0,13,3,1,0.07692308,10,0,8.3889055,6.3585286,4.3867512,5.2675848,5.9150147,3.5865061,2.3660254,3.3914115,0,0,0.75531518,6,0,-0.8444584,-0.43814418,0.11376254,2.1458085,-1.4017352,-0.34059727,0.17717735,2.2903285,-0.45417702,-0.22423084,0.22126155,2.4716396,8.5917158,3.8062284,1.7013233,5.8155122,2.4733853,1.0703205,1.1986668,4,3,1,0,1.303,-2.00951,4.5760655,1,1,11,1,2,1,0,2.4400001,-2.4400001,0.99224758,-0.99224758,0.1512854,0.26691964,4.4170794,38.072845,25.857038,11.190562,0,0,0,0,49.019615,9.4210396,9.4210396,3.8753545,10.389583,0,0.91176188,0.50800765,0.088238098,0.088238098,0.49199232,0,147.39922,82.126633,14.264937,14.264937,79.537529,0,0.5,1,2.4400001,-2.4400001,0.16803278,0.29057378,0.56604719,0.50800765,0.20478885,0.43395284,0.49199232,0.22916397,91.509537,82.126633,33.107018,70.154617,79.537529,37.0476,3,1,2,0.16803278,0.29057378,1,0.91540003,32.774666,51.214245,0,0,0,0,0,92.933022,0,2.3279202,4.7348099,0,33.326015,0,0,58.136742,87.787094,0,0,63.830002,0.68129086,4.7004399,2.3230491,6.8814173,161.66415,212.0704,18.842079,0,0,9.4210396,87.950562,11.190562,49.744072,160.17999,182,17,60,0.089501463,0.019493466,0.0,0,0,1 1477,o1c(c(nc1CCC(O)=O)-c1ccccc1)-c1ccccc1,Oxaprozin,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,45.187897,0,0,1,2,3,0,17,0,37,2,5,22,15,54.332878,1.4684561,0,0,18,0,0,15,0,1,3,0,0,1.6310551,-2.3582416,-0.64791632,0.69375783,2.4746146,-2.3942325,-0.53807992,0.80591482,2.4850912,-2.1637273,-0.49986199,0.85431087,2.6821251,20.592106,5,0.20833333,17,39,1,24,3,5,0.20833333,21,0,15.363597,11.89864,10.187716,11.949383,10.737184,7.061667,5.7784739,7.9494896,0,0,0.73250759,10,0,-0.8063482,-0.38843247,0.079856217,2.4671416,-0.87268752,-0.26386139,0.16445385,2.6057467,-0.50277376,-0.21605732,0.19719258,2.7549548,16.84375,8.203125,4.5211182,11.734961,5.6076837,3.0482779,2.9911792,4,1,1,0,3.3499999,-4.7343798,8.5395365,0,1,17,1,3,5,0,3.5650001,-3.5650001,1.8229921,-1.8229921,0.1426529,0.24087298,38.881248,42.653858,6.6995511,21.408051,10.324173,14.708499,0,0,122.54904,0,0,5.6825762,13.566921,10.271297,0.80974936,0.53033084,0.1029513,0.19025065,0.46966916,0.087299354,232.19176,152.06984,29.520794,54.553467,134.67538,25.032671,0.40000001,0.66666669,3.5650001,-3.5650001,0.18485273,0.18232819,0.76458895,0.53033084,0.1029513,0.23541106,0.46966916,0.13245976,219.24222,152.06984,29.520794,67.502998,134.67538,37.982204,6,0,3,0.18485273,0.18232819,1,4.0257702,0,24.530994,23.862217,25.385227,5.0199933,28.375751,0,191.00856,18.868406,0,8.3331804,33.369564,16.78553,25.385227,5.0199933,14.576718,214.16866,7.7454643,0,63.330002,0.46637034,5.5849624,3.1838772,8.6423912,286.74521,400.43542,5.6825762,0,0,0,200.81857,38.620304,32.816418,293.32199,1063,30,112,0.2360325,0.19391288,0.3,0,0,1 1478,o1c(ccc1-c1ccc(cc1)/C(=N/OC)/N)-c1ccc(cc1)/C(=N/OC)/N,Pafuramidine,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,55.341862,0,0,2,3,2,0,17,0,47,2,4,27,16,75.433662,1.6049716,0,0,20,0,0,20,0,4,3,0,0,1.3887885,-2.2518492,-0.63288522,0.7004841,2.2569859,-2.4719527,-0.50913697,0.80591482,2.4321692,-1.9380853,-0.47482482,0.85431087,2.589566,26.292139,6,0.20689656,17,49,2,29,2,6,0.20689656,30,0,19.225405,15.047376,11.773502,13.68987,13.117723,8.1678753,5.5534182,7.9158163,0,0,0.74134129,18,0,-0.83740288,-0.38537371,0.081015661,2.4588218,-1.3705641,-0.31179121,0.16445385,2.603173,-0.48992747,-0.21202183,0.19305076,2.7693698,21.702734,10.683761,5.7577853,15.057512,7.2992153,3.888845,4.0706677,7,4,1,0,4.4239998,-6.7332301,10.351775,0,1,19,1,3,6,0,4.9400001,-4.9400001,2.3855586,-2.3855586,0.066548683,0.19066431,8.8341589,118.24149,16.917038,56.857178,0,0,0,24.509808,98.03923,21.770523,0,0,11.804719,15.805995,0.925933,0.46121094,0.074067019,0.074067019,0.53878909,0,345.16943,171.93028,27.610714,27.610714,200.84987,0,0.5,1,4.9400001,-4.9400001,0.083805665,0.17206478,0.58089578,0.46121094,0.13246746,0.41910422,0.53878909,0.28663677,216.54642,171.93028,49.381237,156.23373,200.84987,106.85249,9,0,3,0.083805665,0.17206478,0.33333334,3.1470001,65.794373,4.6558404,22.437527,0,6.37115,119.07481,0,193.70064,0,0,10.50468,31.944874,38.799725,0,6.37115,83.063164,176.43184,4.6558404,70.767738,108.36,0.40063059,5.8579812,3.8402238,9.1608124,372.78015,491.54822,21.770523,0,0,35.484978,238.23596,53.60664,57.255505,364.405,2221,40,136,0.22229244,0.051212836,0.3,0,0,1 1479,o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)c1ccc(O)cc1,Nifuroxazide,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,34.431137,1,0,0,1,3,0,11,0,29,2,5,20,9,52.968044,1.8264843,0,0,12,0,0,9,0,3,5,0,0,1.5955745,-2.2052526,-0.64837539,0.69741207,2.2617733,-2.3549736,-0.58442396,0.80303258,2.3314602,-1.8898019,-0.48284742,0.9047299,2.527998,14.628863,4,0.19047619,11,30,3,21,1,5,0.23809524,16,0,14.53517,10.016086,6.5414519,7.8364987,9.5585508,5.4272661,3.270726,4.6910715,0,0,0.86292911,13,0,-0.79274964,-0.50450313,0.1330702,2.2035868,-1.131946,-0.33274615,0.17818663,2.263797,-0.49462882,-0.22838062,0.30456278,2.4663265,16.371881,7.8520408,5.0578513,10.977919,5.1430712,3.2562642,2.8230112,8,2,1,0,2.247,-4.0292602,6.7830596,1,1,12,1,2,4,0,4.2020001,-4.2020001,2.2011974,-2.2011974,0.20175032,0.16347107,14.463444,50.571125,16.745916,8.6190128,10.324173,21.408051,12.949531,53.047649,0,0,9.4210396,3.8753545,16.070677,41.698589,0.58978164,0.47884226,0.23783146,0.41021839,0.52115774,0.17238693,152.86818,124.11331,61.644619,106.32637,135.08125,44.681755,0.46153846,0.85714287,4.2020001,-4.2020001,0.22846264,0.1356497,0.47266695,0.55786312,0.27417883,0.52733302,0.44213688,0.25315422,122.5127,144.59508,71.065659,136.68185,114.59948,65.616196,7,1,2,0.22846264,0.1356497,1,1.6573,43.273457,12.344399,17.214357,50.935009,32.496613,26.170353,0,105.85911,0,10.263422,6.8529401,40.455177,42.048233,68.823235,13.877824,5.0199933,105.85911,5.2587838,17.214357,120.65,0.48464775,5.3923173,3.4802911,8.2935877,259.19455,318.93695,22.987961,0,0,9.4210396,109.54606,91.091888,45.975922,275.22,981,25,98,0.24747953,0.063701183,0.0,0,0,0 1480,o1c(ccc1[N+](=O)[O-])\C=N\N1CC(=O)NC1=O,Nitrofurantoin,1,Zhu Calibration,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,9/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,26.490759,1,1,0,0,3,0,5,0,23,1,4,17,4,44.922508,1.9531525,0,0,8,0,0,6,0,4,5,0,0,1.702039,-2.2202516,-0.59392488,0.56629699,2.4971802,-2.4317009,-0.55919415,0.72595739,2.2880433,-1.9834102,-0.38195252,0.81024164,2.7451103,14.287242,3,0.16666667,5,24,4,18,2,3,0.16666667,15,0,12.413849,8.3220396,4.4391575,5.1378284,8.0585508,4.4561973,1.5529121,2.1329932,0,0,0.95460296,10,0,-0.77950418,-0.4950569,0.09673816,2.1899557,-1.1766242,-0.38112402,0.20311861,2.1417439,-0.49477077,-0.21997525,0.27883777,2.418484,13.432098,5.7600002,3.4844444,8.8852749,3.7009585,2.1870878,1.9343548,9,1,1,0,0.233,-2.89469,5.1944313,1,1,11,1,2,3,1,4.0599999,-4.0599999,2.1692004,-2.1692004,0.20472626,0.16440573,12.254904,33.581833,29.93824,8.6190128,0,21.408051,30.390074,4.0280342,0,0,9.4210396,13.566921,16.207567,33.931049,0.45861056,0.36163953,0.29860097,0.54138941,0.63836044,0.24278846,97.843063,77.15461,63.705536,115.50366,136.19211,51.798122,0.5,1,4.0599999,-4.0599999,0.23645321,0.14039409,0.25449303,0.45764181,0.34275931,0.74550694,0.54235816,0.40274766,54.295258,97.636383,73.126579,159.05147,115.71034,85.924889,5,1,2,0.23645321,0.14039409,1,0.0735,18.01075,20.176147,41.076572,69.374588,5.4488211,26.170353,0,35.286369,0,28.88221,5.3201098,64.317398,19.664799,68.945755,5.4488211,5.0199933,35.286369,28.528318,17.214357,120.73,0.54234898,5.1699252,3.1447961,7.836596,213.34673,249.48486,36.554882,0,0,5.6825762,55.94453,108.53243,42.237457,238.159,580,20,86,0.12339703,0.052932948,0.0,0,0,1 1481,o1c(ccc1\C=N\N1CC(=O)NC1=O)-c1ccc([N+](=O)[O-])cc1,Dantrolene,1,Zhu LD,0,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,NA ,,Rodgers,1,1,Chen,6/9,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,39.71793,0,0,1,2,3,0,11,0,33,1,4,23,10,60.333115,1.8282763,0,0,14,0,0,10,0,4,5,0,0,1.3795557,-2.2243826,-0.62395269,0.70779687,2.4961398,-2.4317012,-0.5713436,0.81645077,2.4066794,-1.9834217,-0.44367394,0.88927621,2.7452273,18.66007,4,0.16,11,35,4,25,2,4,0.16,20,0,16.396976,11.631441,7.7485585,9.1209555,11.024878,6.5275645,3.6242793,5.0993195,0,0,0.86225671,14,0,-0.82612765,-0.43953255,0.093559779,2.3400171,-1.1766245,-0.33665103,0.19995205,2.4341912,-0.49112466,-0.22117479,0.23905018,2.6172113,17.811199,7.9200001,4.5454545,11.768571,5.1246967,2.8946099,2.6221895,9,1,1,0,1.86,-4.97861,7.7421746,1,1,17,1,3,4,1,4.6599998,-4.6599998,2.2576365,-2.2576365,0.15312812,0.20103037,26.718348,59.162422,30.109364,8.6190128,0,19.649082,17.440542,49.019615,0,0,9.4210396,13.566921,47.634861,2.503756,0.64489359,0.43032715,0.22443779,0.35510638,0.56967288,0.1306686,183.0498,122.14619,63.705536,100.79516,161.69878,37.089626,0.5,1,4.6599998,-4.6599998,0.1946352,0.1223176,0.48527557,0.51667643,0.25762859,0.51472443,0.48332357,0.25709584,137.74303,146.65601,73.126579,146.10194,137.18896,72.975357,7,1,3,0.1946352,0.1223176,1,1.7405,18.01075,20.176147,41.076572,69.374588,5.4488211,26.170353,0,114.4935,0,26.618963,7.8637099,64.317398,19.664799,68.945755,5.4488211,11.391144,105.85911,28.528318,17.214357,120.73,0.45137304,5.643856,3.5946803,8.7017488,283.84497,364.45874,36.554882,0,0,5.6825762,128.08659,104.04142,42.237457,314.25699,1396,31,120,0.27912787,0.35007107,0.1,0,0,1 1482,o1c(nc(CCOc2ccc(cc2)CN(CC(O)=O)C(Oc2ccc(OC)cc2)=O)c1C)-c1ccccc1,Muraglitazar,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,77.5242,0,0,3,4,6,0,23,0,66,2,8,38,25,101.79114,1.54229,0,0,29,0,0,28,0,2,7,0,0,1.1322654,-2.4816144,-0.61920381,0.59522516,2.4785547,-2.5826952,-0.53807992,0.69684452,2.4938548,-2.2108762,-0.42761445,0.77066129,2.7364347,43.489796,12,0.29268292,23,69,2,41,4,13,0.31707317,44,0,26.907202,21.125111,17.333981,19.794317,18.406219,11.970878,8.1140785,11.051245,0,0,0.75012225,23,0,-0.80942702,-0.40927348,0.071406193,2.6081107,-0.96333784,-0.32420474,0.1459426,2.6996708,-0.50812203,-0.21605732,0.19305076,2.8727086,30.947056,15.851901,9.8096886,22.686981,11.516522,7.0819683,6.8756614,9,1,0,2,4.6900001,-7.1266398,14.289618,0,1,23,0,4,11,4,6.3850002,-6.3870001,3.3443487,-3.3443487,0.11033979,0.13163847,70.426765,140.8649,21.650845,0,23.273705,14.708499,19.199511,118.99545,61.274521,0,0,19.249496,16.070677,15.278809,0.79312456,0.4431324,0.09712024,0.20687544,0.5568676,0.10975521,413.21246,230.86896,50.598984,107.78069,290.12421,57.181713,0.47826087,0.91666669,6.3850002,-6.3870001,0.12216131,0.1033349,0.66580313,0.42338327,0.09712024,0.3341969,0.5766167,0.23707664,346.87888,220.57979,50.598984,174.1143,300.41339,123.51531,12,0,4,0.12216131,0.1033349,1,5.6320901,32.999664,34.971943,23.862217,64.75106,11.391144,63.759621,0,237.56697,0,91.358093,13.95858,57.231777,52.909508,25.385227,27.121428,8.2055683,266.66937,54.427937,68.709885,111.33,0.31455502,6.3575521,4.2563415,10.162912,520.99316,688.62109,24.25701,0,0,0,385.53549,60.323574,51.39085,516.54999,5968,54,192,0.1272475,0.7338295,1.0,4,4,0 1483,o1c2c(cc1C(=O)N)cc(N1CCN(CC1)CCCCc1c3cc(ccc3[nH]c1)C#N)cc2,Vilazodone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,70.867409,0,0,2,3,3,0,18,0,60,2,5,33,22,90.210403,1.5035067,0,0,26,0,0,27,0,5,2,0,0,0.97433573,-2.7765558,-0.65497166,0.61098087,2.6765831,-2.8830578,-0.51398987,0.71671629,2.6666298,-2.4868319,-0.42191765,0.81165123,2.9612079,37.01059,7,0.1891892,20,64,1,37,5,8,0.21621622,42,1,22.785881,18.511145,15.275657,17.216969,16.101688,11.413722,7.9456468,10.140561,0,0,0.72150242,20,0,-0.86280978,-0.44339132,0.072964564,2.8108985,-1.3702884,-0.33086336,0.18544985,2.8691049,-0.52638161,-0.21798433,0.22474632,3.0818245,24.68371,11.372781,5.8775511,17.740705,8.0830717,4.1435022,4.3454361,7,3,1,0,3.335,-6.0831299,12.800852,0,1,26,1,5,10,1,5.539,-5.54,2.5447464,-2.5447464,0.1119302,0.17683159,155.57758,56.631134,8.458519,34.315559,0,12.949531,0,127.28913,0,0,17.742489,0,13.566921,9.2917662,0.91783762,0.38522625,0.052449521,0.082162365,0.61477375,0.029712847,400.0144,167.8903,22.858686,35.80822,267.93231,12.949531,0.5,1,5.539,-5.54,0.12908468,0.15126354,0.58176124,0.3485423,0.13126945,0.41823873,0.65145773,0.28696927,253.54472,151.90262,57.210201,182.27791,283.92001,125.0677,10,0,5,0.12908468,0.15126354,1,4.0295539,36.0215,8.3830976,16.78553,139.85899,35.682186,28.375751,0,152.84293,37.736813,2.7567475,12.93366,33.369564,34.18367,19.909843,28.421717,47.780212,197.32187,97.456673,0,102.29,0.35823497,6.2094536,4.1094689,9.7314034,435.82263,611.96606,31.30941,0,0,23.425066,302.11523,52.66983,54.734474,441.535,4058,51,178,0.53772837,0.88781035,0.5,3,3,0 1484,o1c2c(cccc2)c(C(=O)c2ccc(O)cc2)c1CC,Benzarone,,,1,Fourches,,,,,,,,,,,,,,,,,1,1,Chen,2/2,Fourches Chen,Positive,1,41.661102,0,0,1,1,2,0,15,0,34,1,3,20,14,45.429012,1.3361474,0,0,17,0,0,14,0,0,3,0,0,1.6995852,-2.3707154,-0.6416257,0.70420074,2.4101315,-2.3046479,-0.53807992,0.80591482,2.491076,-2.1443968,-0.49986199,0.85431087,2.6714952,18.178898,3,0.13636364,16,36,1,22,3,3,0.13636364,19,0,14.112519,11.089619,9.8259087,11.405413,9.7027082,6.5453568,5.7093778,7.7315116,0,0,0.7264843,10,0,-0.83426648,-0.42080808,0.083220512,2.4767849,-0.77657658,-0.26386139,0.16445385,2.605644,-0.51315147,-0.21605732,0.19305076,2.771662,14.917356,6.405827,2.9789076,10.526089,4.4294524,2.029397,2.3312407,3,1,1,0,4.0310001,-5.0562301,7.7738142,0,1,16,1,3,3,0,2.7079999,-2.7079999,1.5114346,-1.5114346,0.14377949,0.30366179,34.445324,44.790146,16.917038,8.458519,10.324173,0,0,61.274521,55.51239,0,0,0,13.566921,10.271297,0.86632359,0.55026197,0.093278237,0.13367642,0.44973806,0.04039818,221.39793,140.62512,23.838217,34.162392,114.9352,10.324173,0.5,1,2.7079999,-2.7079999,0.21048744,0.21048744,0.83322567,0.51864272,0.093278237,0.16677436,0.48135728,0.073496118,212.93942,132.54451,23.838217,42.620911,123.01582,18.782692,5,1,3,0.21048744,0.21048744,1,3.9317701,25.385227,5.6876111,0,0,35.682186,28.375751,0,148.55466,0,38.569443,7.71313,33.369564,25.385227,0,17.063398,7.4091749,160.01389,5.6876111,33.326015,50.439999,0.49991596,5.4594316,3.0292227,8.3640461,255.56033,366.55435,13.566921,0,0,0,186.76904,27.879314,27.133842,266.29599,774,32,106,0.86832285,0.31488454,0.0,0,0,1 1485,o1cccc1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1,Prazosin,,,1,Fourches,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,NA ,,Rodgers,,,,0/2,LiuR LiuZ_SIDER Rodgers(NA),Negative,0,56.150654,0,0,2,3,5,0,15,0,49,1,6,28,14,82.561852,1.6849358,0,0,19,0,0,21,0,5,4,0,0,1.3135042,-2.70471,-0.56835711,0.53921521,2.6458764,-2.8553874,-0.49392799,0.63291794,2.5141172,-2.4215534,-0.31223649,0.75600368,2.9213746,35.603348,5,0.16129032,16,52,1,31,2,5,0.16129032,35,0,19.672998,15.714376,11.715178,12.982763,13.600886,8.8739643,4.1100426,5.3745747,0,0,0.7737776,15,0,-0.83880752,-0.4185243,-0.0048494553,2.6652553,-1.3348311,-0.41181797,0.10305849,2.7024474,-0.50274479,-0.19764602,0.16069359,2.9408853,21.240376,9.4276857,4.54179,15.526747,6.8055172,3.2492967,3.7738409,9,2,1,0,0.18774,-4.5313601,10.237929,1,1,22,1,4,6,1,5.822,-5.8239999,2.7480106,-2.7480106,0.105506,0.16670178,122.0347,84.919838,49.611015,8.458519,15.681574,12.949531,0,49.019615,0,0,0,11.365152,20.21804,7.5112681,0.82260078,0.23080453,0.10240338,0.17739922,0.76919544,0.074995838,314.04367,88.114075,39.09446,67.725563,293.65518,28.631105,0.46666667,0.875,5.822,-5.8239999,0.12366884,0.15453297,0.4614068,0.27927592,0.10240338,0.53859317,0.72072411,0.4361898,176.15092,106.61896,39.09446,205.61832,275.1503,166.52386,8,0,4,0.12366884,0.15453297,1,1.7846,58.021278,41.954155,0,73.758316,29.311037,80.275085,0,95.196266,0,14.713869,10.38789,33.369564,58.695148,3.1243138,15.935678,8.9441147,123.37636,79.017097,70.767738,106.95,0.39893496,5.9541965,3.6639705,9.2930641,381.76926,495.50156,29.939585,0,0,17.742489,241.57399,72.842415,47.682076,383.40799,2195,47,150,0.48837921,0.10622093,0.2,0,1,0 1486,o1nc(cc1C)C(=O)NNCc1ccccc1,Isocarboxazid,0,Zhu LD,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,0,Ekins,,,,1,1,Chen,2/5,Zhu LiuR LiuZ_SIDER Ekins Chen,Negative,0,34.69231,1,0,0,1,3,0,11,0,30,2,5,17,10,49.326565,1.6442188,0,0,12,0,0,13,0,3,2,0,0,1.582212,-2.429235,-0.56308585,0.64401937,2.3515563,-2.6472518,-0.50602996,0.72175503,2.4099109,-2.1247873,-0.42711028,0.77147549,2.6424654,17.085691,4,0.22222222,11,31,1,18,4,5,0.27777779,19,0,12.087576,9.4349184,7.1712084,8.2591486,8.2540197,5.2595701,3.5915873,4.9519253,0,0,0.75187409,11,0,-0.86104983,-0.39543432,0.094746053,2.2506299,-1.2757782,-0.30196017,0.16753793,2.3071826,-0.49362803,-0.21822301,0.17774148,2.5220902,13.432098,6.8052931,4.3017831,9.4401207,4.666769,2.8924263,2.5914626,5,2,1,0,1.3940001,-2.10886,6.5014281,0,1,11,1,2,4,0,3.1429999,-3.1429999,1.5457228,-1.5457228,0.18609528,0.2323806,46.774158,25.592316,17.077532,15.318564,0,12.949531,0,20.956217,72.159782,0,0,3.8753545,17.442276,5.9023595,0.8312546,0.50551122,0.1143466,0.1687454,0.49448875,0.054398801,197.87857,120.33599,27.21999,40.169521,117.7121,12.949531,0.45454547,0.83333331,3.1429999,-3.1429999,0.22780782,0.20330894,0.65434581,0.51376903,0.13527894,0.34565422,0.48623097,0.21037528,155.76576,122.30173,32.202892,82.282326,115.74635,50.079433,6,1,2,0.22780782,0.20330894,1,1.68402,35.776459,24.855381,0,0,35.253361,9.7341213,0,105.85911,0,51.765594,6.2192898,33.596336,19.596598,35.776459,11.391144,0,124.29868,5.2587838,33.326015,67.160004,0.54234898,5.1699252,3.2447193,7.8252101,238.0481,307.57144,24.452183,0,0,9.4210396,153.46701,27.31041,43.294262,231.25499,613,19,82,0.11859459,0.1980405,0.0,0,0,0 1487,o1nc2c(n1)cccc2C1C(C(OC(C)C)=O)=C(NC(C)=C1C(OC)=O)C,Isradipine,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,54.752651,0,0,2,3,4,0,9,0,48,1,5,27,17,78.764381,1.6409247,0,0,19,0,0,21,0,3,5,0,0,1.9592402,-2.528887,-0.31541467,0.39306691,2.5486164,-2.5381391,-0.21442626,0.43025571,2.5870137,-2.2812421,-0.090029925,0.61971563,2.8191915,31.281347,4,0.13793103,10,50,4,29,4,6,0.20689656,36,0,19.714813,15.82242,12.386751,13.472174,12.845443,8.5375519,5.7647429,7.1258979,1,1,0.7736904,9,0,-0.81100452,-0.38394636,-0.048783291,2.7522805,-1.086535,-0.28985372,0.022971328,2.8004014,-0.522201,-0.15498053,0.16105047,3.0166466,21.702734,9.212018,4.4518433,16.271156,6.8243585,3.2687163,4.1125998,8,1,1,0,2.908,-4.3123002,9.9103956,0,1,16,1,3,4,0,4.3379998,-4.3379998,2.03125,-2.03125,0.14382187,0.15504812,98.263855,34.76263,22.018116,0,0,29.416998,0,111.22468,24.509808,0,0,9.3009624,27.270733,5.0075121,0.80375606,0.49012107,0.11493103,0.19624393,0.50987893,0.081312902,290.77908,177.31369,41.579208,70.996208,184.46161,29.416998,0.44444445,0.80000001,4.3379998,-4.3379998,0.16274782,0.13831259,0.60006273,0.30637306,0.14939873,0.3999373,0.69362694,0.25053856,217.08786,110.8382,54.048767,144.68742,250.93709,90.638664,5,0,3,0.16274782,0.13831259,0.62962961,2.5822001,18.01075,54.68412,76.192856,0,3.185575,57.229408,4.4107962,57.217827,0,133.30406,9.6324701,79.685104,39.193195,18.01075,25.949665,4.2882738,52.929554,15.490929,168.68793,103.55,0.40063059,5.8579812,3.0228562,9.289506,361.7753,480.02792,48.904366,0,0,5.6825762,244.80859,43.725471,54.586941,371.39301,1593,47,142,0.7679882,0.33249775,0.7,0,0,0 1488,o1ncc2C[C@@]3(C4C(C5CC[C@@](O)(C#C)[C@]5(CC4)C)CCC3=Cc12)C,Danazol,,,,,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,1,1,Chen,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers(NA) Chen,Positive,1,59.42741,0,0,2,2,2,0,5,0,52,1,3,25,21,67.933411,1.3064116,0,0,22,0,0,27,0,1,2,0,0,1.4478934,-2.936666,-0.49345723,0.52939779,2.9600303,-2.863404,-0.44054025,0.52342498,3.0279944,-2.6825399,-0.33906898,0.71568722,3.2090709,31.432589,0,0,5,56,1,29,3,1,0.034482758,49,1,17.449383,15.216524,13.913849,15.03517,11.91158,9.7597332,8.8912296,10.003332,6,3,0.69471681,11,0,-0.80007452,-0.3724536,0.020363826,3.2926981,-0.88827085,-0.30260912,0.01699708,3.3762915,-0.53814089,-0.19682214,0.16893648,3.5242481,17.122473,5.5104165,2.1212564,14.597068,4.6647358,1.7862594,2.7236588,3,1,1,0,3.642,-5.56988,9.7230959,0,1,25,1,5,1,1,2.0480001,-2.0480001,1.5245159,-1.5245159,0.13867146,0.24662763,100.31242,25.276688,4.2653861,8.458519,10.324173,0,0,73.164093,66.397652,25.854858,0,0,0,13.6699,0.92678565,0.5464558,0.041711662,0.073214337,0.45354423,0.031502675,303.72961,179.0865,13.6699,23.994072,148.63718,10.324173,0.45454547,0.83333331,2.0480001,-2.0480001,0.234375,0.33203125,0.90484208,0.25292799,0.063655272,0.095157951,0.74707198,0.031502675,296.53818,82.890495,20.861341,31.185514,244.83319,10.324173,6,0,5,0.234375,0.33203125,0.23999999,4.2209778,25.385227,19.596598,0,17.030573,53.354969,31.788101,0,17.214357,130.85362,66.652031,9.6352797,9.7341213,44.981823,13.232388,28.850544,0,149.2932,49.131367,66.652031,46.259998,0.44574744,5.8579812,3.1534925,9.0092773,327.72369,485.75616,10.885262,0,0,0,261.84399,14.360879,24.452183,337.46298,1299,55,154,0.29985049,0.17416632,0.7,1,0,1 1489,s1c(C(O)=O)c(CC(O)=O)c(C#N)c1N(CC(O)=O)CC(O)=O,Ranelic Acid,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,39.303928,0,0,3,5,9,0,5,0,33,8,17,23,8,64.226173,1.9462477,0,0,12,0,0,10,0,2,8,0,1,3.0190117,-2.4534595,-0.52894604,0.47404009,2.4886334,-2.6386845,-0.49385142,0.43821535,2.4546504,-2.1677494,-0.30802736,0.63365656,2.7758083,19.684071,8,0.34782609,5,33,4,23,4,9,0.39130434,23,1,17.731686,12.16234,6.6213202,7.4472294,10.66681,6.6795511,2.6642137,3.3745749,0,0,0.94700724,9,0,-0.80662346,-0.49247521,0.11087345,2.4391029,-0.99690479,-0.47385082,0.11728185,2.4550331,-0.46556926,-0.23966524,0.24941643,2.7285378,21.043478,9.4746094,6.094183,16.185696,7.1940551,4.5821805,5.0626431,10,4,1,0,-0.331,-1.7731,7.6520181,0,1,5,1,1,9,1,6.5650001,-6.5650001,2.8562675,-2.8562675,0.098292083,0.1158931,12.715373,54.356045,20.299505,19.760618,41.296692,58.833996,0,10.884152,0,0,17.742489,0,54.267685,31.070162,0.4226242,0.35477898,0.26566234,0.57737577,0.64522099,0.31171346,135.75818,113.96449,85.337845,185.46854,207.26224,100.13068,0.44444445,0.80000001,6.5650001,-6.5650001,0.12261996,0.12520945,0.19497204,0.40231428,0.32089588,0.80502796,0.59768575,0.48413208,62.630226,129.2341,103.08034,258.5965,191.99263,155.51616,5,0,1,0.12261996,0.12520945,1,-0.079346001,3.1243138,30.981857,71.586647,186.08116,31.591768,18.868406,0,0,0,32.20726,7.48177,95.448868,31.059357,104.66522,24.331297,0.92957383,18.868406,67.861015,31.277687,176.23,0.42622864,5.523562,3.0479248,8.806263,321.22672,361.43756,17.742489,0,0,0,93.445419,79.133507,126.27785,342.284,1133,33,110,0.11923304,0.047001179,0.0,0,0,0 1490,s1c([N+](=O)[O-])cnc1NC(=O)c1ccccc1OC(=O)C,Nitazoxanide,0,Zhu LD,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,37.331139,0,0,1,2,3,0,11,0,30,1,4,21,11,59.293316,1.9764439,0,0,12,0,0,9,0,3,5,0,1,1.8527651,-2.2424412,-0.56636477,0.61840218,2.2906425,-2.294692,-0.4814423,0.697878,2.3658085,-1.956303,-0.39171296,0.79115909,2.593523,19.186863,4,0.18181819,11,31,3,22,2,6,0.27272728,17,0,15.405413,11.547165,6.8867512,7.9996357,9.9692345,6.4778275,2.8660254,3.9687619,0,0,0.90195131,11,0,-0.79807723,-0.45300028,0.084455527,2.2676103,-0.99342901,-0.32324076,0.15580535,2.3639812,-0.48971388,-0.19222029,0.23226403,2.5598969,17.355371,8.0222225,5,12.823424,5.8302002,3.5877509,3.5601492,8,1,1,0,1.9170001,-4.28125,7.506813,1,1,11,1,2,4,0,4.151,-4.151,2.0836079,-2.0836079,0.12733644,0.15143749,31.543835,65.934563,0,8.6190128,0,56.094261,0,24.509808,24.509808,0,0,5.6825762,63.568645,0.13689101,0.55280596,0.42198139,0.24728532,0.44719401,0.57801861,0.1999087,155.11702,118.40773,69.388115,125.48238,162.19167,56.094261,0.45454547,0.83333331,4.151,-4.151,0.23126957,0.13731632,0.56215227,0.49240428,0.24728532,0.43784773,0.50759572,0.19056243,157.73959,138.16835,69.388115,122.85982,142.43106,53.471703,6,1,2,0.23126957,0.13731632,1,2.2289,10.999887,54.886143,23.862217,50.935009,27.047791,0,0,87.787094,0,71.277451,7.4472599,54.810047,27.785418,50.935009,8.4290028,19.441071,87.787094,13.004248,64.603706,114.11,0.46827638,5.4594316,3.2908106,8.4821329,280.5994,340.69022,32.816418,0,0,5.6825762,156.07326,77.25946,38.498993,307.28601,993,28,104,0.22609057,0.35943794,0.0,0,0,0 1491,s1c(ccc1C(=O)N)-c1nc(sc1)SC[C@@H](O)CNC(C)(C)C,Arotinolol,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,54.006653,0,0,2,3,4,0,10,0,44,3,7,23,17,77.86319,1.769618,0,0,15,0,0,21,0,3,2,0,3,1.6428956,-2.7119167,-0.45816487,0.55765533,2.6403549,-2.8333473,-0.33980757,0.57208461,2.6210973,-2.441582,-0.27822414,0.74759126,2.9071238,32.075348,7,0.29166666,10,45,1,24,8,8,0.33333334,34,0,17.03517,15.777875,9.7236147,10.499636,10.743002,9.8402424,4.0158553,4.7079082,1,0,0.82183772,14,0,-0.84490395,-0.34107995,0.072737515,2.5061672,-1.3702817,-0.21960969,0.17397688,2.563946,-0.52320325,-0.12551647,0.26821145,2.7843137,19.326389,8.3927336,6.4280496,19.196817,8.3338318,6.3814135,6.9557848,5,4,1,0,1.997,-4.8464499,9.9897585,0,1,10,1,2,8,0,4.4159999,-4.4159999,2.1137946,-2.1137946,0.11294636,0.18436497,86.019272,32.618149,8.6190128,56.759262,23.273705,0,0,64.612236,38.740772,19.760618,0,0,19.249496,14.555551,0.84327984,0.43084899,0.092817955,0.15672018,0.56915104,0.063902222,307.1293,156.91867,33.805046,57.078751,207.2894,23.273705,0.5,1,4.4159999,-4.4159999,0.16191123,0.20380434,0.59138119,0.37344664,0.14707436,0.40861881,0.62655336,0.26154444,215.3858,136.01228,53.565666,148.82227,228.19579,95.256599,7,0,2,0.16191123,0.20380434,1,2.8116,76.293167,22.044313,6.4686494,35.673141,25.220617,0,0,55.217529,0,194.75296,9.8432398,23.862217,42.170757,18.01075,7.8270507,37.012337,51.102379,40.931927,194.75296,88.239998,0.43892586,5.5849624,3.643599,8.7006874,364.20807,452.09656,19.249496,0,0,17.742489,269.17175,12.949531,56.241482,371.54999,1452,27,116,0.025255056,0.23664545,0.3,0,0,0 1492,s1c(ccc1N(Cc1cc2c(N=C(NC2=O)C)cc1)C)C(=O)NC(CCC(O)=O)C(O)=O,Raltitrexed,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,,,,,,,2/3,Zhu Fourches LiuZ_SIDER,Positive,1,63.741447,0,0,3,5,7,0,11,0,54,6,13,32,17,96.90799,1.7945924,0,0,21,0,0,22,0,4,6,0,1,1.4434834,-2.5354898,-0.583341,0.5853368,2.5970774,-2.7036943,-0.49269703,0.63859308,2.5479715,-2.3075564,-0.38885275,0.74080515,2.82267,34.782555,9,0.2647059,11,56,5,34,5,10,0.29411766,40,0,23.413485,18.232014,12.585422,14.007708,15.133938,10.514139,5.5527477,7.084918,1,1,0.8190574,18,0,-0.84499228,-0.47617656,0.089883432,2.6090403,-1.1686493,-0.3510457,0.16035114,2.688632,-0.51213861,-0.21514763,0.21242386,2.9053299,26.602076,12.109375,7.4978456,20.066259,9.0454674,5.562242,5.6721468,10,4,1,0,1.359,-4.2335501,11.850911,0,1,16,0,3,9,2,7.27,-7.27,3.2412305,-3.2412305,0.087064728,0.10514295,73.07827,34.500408,14.336523,36.998642,33.597878,42.366531,0,90.266243,36.764713,0,0,5.6825762,54.267685,15.808863,0.65333676,0.46334189,0.1730971,0.34666327,0.53665811,0.17356615,285.94479,202.79007,75.759125,151.72353,234.87825,75.964409,0.5,1,7.27,-7.27,0.098349378,0.1130674,0.49795523,0.37285632,0.1730971,0.50204474,0.62714368,0.32894766,217.93924,163.18739,75.759125,219.7291,274.48093,143.96997,9,0,3,0.098349378,0.1130674,1,2.4920001,39.145817,28.336416,51.706402,50.770454,55.453983,49.682716,0,88.215919,37.736813,86.729599,11.9068,95.448868,16.78553,89.916267,11.71152,3.6863215,144.3923,28.336416,97.500893,148.39999,0.35236704,6.0874629,3.9313223,9.6767235,437.66833,559.78369,32.816418,0,0,11.365152,244.70389,66.506622,98.449257,458.495,3432,48,164,0.034716424,0.59506989,0.5,0,1,1 1493,s1c(cnc1NC(=O)C=1N(S(=O)(=O)c2c(cccc2)C=1O)C)C,Meloxicam,1,Zhu Calibration,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,0,Ekins,,,,,,,4/5,Zhu Fourches LiuR LiuZ_SIDER Ekins,Positive,1,45.61631,0,0,2,3,5,0,11,0,36,2,7,23,13,69.953728,1.9431591,0,0,14,0,0,13,0,3,4,0,2,1.7472641,-2.4907308,-0.51363075,0.59963894,2.5190022,-2.5805767,-0.45688787,0.67960459,2.4866092,-2.165122,-0.35909483,0.73785615,2.8605566,27.885691,2,0.079999998,11,38,2,25,2,3,0.12,25,0,16.775656,13.902627,8.3867512,9.5769854,10.819405,8.8312225,3.3660254,4.6354284,0,0,0.88053071,11,0,-0.80301857,-0.42790702,0.065419123,2.5289142,-0.99772525,-0.40299699,0.13913794,2.5573266,-0.48344633,-0.18662338,0.19129895,2.8274925,17.811199,6.7188368,3.2544379,15.370821,5.7572703,2.7737274,3.847564,7,2,1,0,0.94,-3.44748,8.7808352,0,1,16,1,3,2,0,4.9689999,-4.9699998,2.1048117,-2.1048117,0.13877317,0.17057341,64.698746,49.651627,2.2085397,28.379631,10.324173,17.134132,0,54.241272,28.694408,0,0,37.6991,13.566921,7.9044313,0.72455347,0.45184353,0.18813956,0.27544653,0.5481565,0.087306976,227.87422,142.10612,59.170452,86.628754,172.39685,27.458305,0.45454547,0.83333331,4.9689999,-4.9699998,0.29120547,0.13782696,0.54126459,0.43344545,0.18813956,0.45873538,0.56655455,0.27059582,170.22934,136.31989,59.170452,144.27364,178.18309,85.103188,6,0,3,0.29120547,0.13782696,1,1.95092,0,89.745316,30.502958,25.385227,4.5439763,37.20467,0,93.030525,0,65.104446,8.6420298,72.033905,18.30409,26.935961,7.3007236,23.754925,87.787094,5.2587838,104.14163,99.599998,0.45137304,5.643856,3.160224,8.7701368,314.50299,399.08545,51.266022,0,0,5.6825762,192.33783,36.221764,70.515518,351.40698,1115,41,126,0.024974819,0.15666282,0.0,0,0,1 1494,s1c(nnc1NS(=O)(=O)c1ccc(N)cc1)C,Sulfamethizole,,,1,Fourches,,,,,,,1,LiuZ_Pfizer,moderate hepatotoxic,1,LiuZ_OBrien,1,Ekins,,,,,,,4/4,Fourches LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,34.311932,0,0,1,2,4,0,11,0,27,2,6,17,9,54.633358,2.0234578,0,0,9,0,0,10,0,4,2,0,2,1.8579098,-2.304069,-0.65366089,0.4958086,2.4221878,-2.4272764,-0.57914454,0.6254316,2.4062445,-1.9743122,-0.47483507,0.86788458,2.7690976,21.00807,3,0.16666667,11,28,0,18,3,3,0.16666667,17,0,12.466255,10.547165,5.309401,6.1378284,7.9711637,6.9567456,2.3213673,3.2103434,0,0,0.90611809,10,0,-0.88824588,-0.39293954,0.0069599091,2.2744219,-1.3342886,-0.39129892,0.14343464,2.3411927,-0.47871226,-0.18477003,0.26050901,2.5794189,13.432098,5.3254437,3.4844444,11.731568,4.6092796,2.9941738,3.1808283,6,3,1,0,1.393,-2.6981001,6.7179432,1,1,11,1,2,2,0,4.2690001,-4.2690001,1.4320832,-1.4320832,0.2091354,0.25341859,44.005516,25.680557,17.238026,29.866226,0,4.1846013,0,65.099724,0,34.546043,0,0,9.4210396,16.072159,0.87941438,0.50845957,0.10358293,0.12058564,0.49154043,0.017002702,216.4361,125.13897,25.493198,29.677799,120.97493,4.1846013,0.5,1,4.2690001,-4.2690001,0.33895525,0.21082221,0.55643094,0.54041678,0.24394903,0.44356909,0.45958322,0.19962007,136.94537,133.00407,60.039242,109.16852,113.10982,49.129272,5,0,2,0.33895525,0.21082221,1,1.22952,32.897186,97.902702,6.6407428,0,0.92957383,1.5507339,0,70.572739,0,67.861198,6.6308899,48.171688,33.326015,1.5507339,0.92957383,19.662491,103.46992,0,71.244446,97.970001,0.54234898,5.1699252,3.0214891,7.8609862,246.11389,298.34634,50.858601,0,0,25.817696,131.96281,23.272232,76.6763,270.33701,535,22,88,0.052504014,0.025443587,0.0,0,0,1 1495,s1c(nnc1S(=O)(=O)N)NC(=O)C,Acetazolamide,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,4/5,LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,23.646757,0,0,1,2,5,0,5,0,19,2,7,13,3,42.445961,2.2339978,0,0,4,0,0,6,0,4,3,0,2,2.3835132,-2.2652922,-0.52656114,0.51866746,2.3460736,-2.5647182,-0.51776671,0.46244836,2.2971613,-1.9508547,-0.30995604,0.74647355,2.7062695,17.593243,2,0.15384616,5,19,1,13,3,3,0.23076923,13,0,10.060478,8.1460123,2.5,2.7320509,5.8928652,5.3955617,0.5,0.57735026,0,0,1.0634918,7,0,-0.79506665,-0.39605787,0.080812745,2.0337887,-1.3481762,-0.47098297,0.054200001,2.019762,-0.46796748,-0.16934715,0.27110729,2.329648,11.076923,4.0221605,3.3240998,10.889118,3.9479673,3.258605,3.3069141,7,3,1,0,-0.93000001,-2.3608899,4.6927123,0,1,5,1,1,2,0,4.098,-4.098,1.4514192,-1.4514192,0.25409409,0.2193011,48.78186,10.105608,13.166624,8.6190128,12.949531,0,30.412292,0,9.4210396,9.4210396,9.0437498,32.016521,13.566921,0.13689101,0.54927307,0.37242338,0.23133011,0.4507269,0.62757665,0.2193968,108.55894,73.606163,45.720337,89.082161,124.03493,43.361824,0.42857143,0.75,4.098,-4.098,0.36603221,0.238653,0.25958395,0.4724057,0.37242338,0.74041605,0.52759427,0.3679927,51.304455,93.366783,73.606163,146.33664,104.27431,72.730476,4,0,1,0.36603221,0.238653,1,-0.85610002,31.291433,104.76723,30.502958,0,0,0,0,0,0,65.104446,4.5585899,72.033905,33.326015,0,0,49.802933,0,5.2587838,71.244446,115.04,0.6193822,4.7004399,2.6784222,7.0721483,197.6411,208.98045,64.425522,0,0,25.817696,59.820744,36.221764,90.243217,222.24901,257,14,64,0.022755776,0.0041036322,0.0,0,0,1 1496,s1c2CC(NCCC)CCc2nc1N,Pramipexole,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,,,,,,,,,,,,0/3,Zhu LiuR LiuZ_SIDER,Negative,0,35.135483,1,0,0,1,2,0,5,0,31,2,4,14,10,46.119049,1.4877113,0,0,10,0,0,17,0,3,0,0,1,1.7984166,-2.7164929,-0.47576991,0.44494751,2.6577334,-2.8006198,-0.45631334,0.5901224,2.6649175,-2.4448276,-0.37422594,0.65617925,2.9295127,22.184519,3,0.2,5,32,0,15,6,3,0.2,27,0,9.9662552,9.3621931,6.612884,6.8449349,6.7920251,6.0835724,3.48071,3.6734333,1,1,0.73561567,9,0,-0.84962434,-0.34161949,-0.024443381,2.5318227,-1.334553,-0.3061893,0.13552125,2.5802591,-0.5235576,-0.17584126,0.15446903,2.7960069,10.515555,4.6799998,2.5344,9.9800615,4.4226627,2.3871989,3.1527462,3,3,1,0,1.348,-1.59956,6.0337887,1,1,10,1,2,4,0,2.569,-2.569,1.1074988,-1.1074988,0.17295958,0.28258526,69.560913,13.166624,25.857038,19.760618,0,0,0,47.997578,22.93228,0,0,0,12.333695,0.13689101,0.94110584,0.39387089,0.058894183,0.058894183,0.60612911,0,199.27505,83.400444,12.470587,12.470587,128.3452,0,0.44444445,0.80000001,2.569,-2.569,0.17983651,0.35033086,0.67965084,0.17197901,0.058894183,0.32034916,0.82802099,0.26145497,143.9131,36.415806,12.470587,67.832535,175.32983,55.36195,5,0,2,0.17983651,0.35033086,0.21428572,1.58214,50.90794,16.78553,3.9819686,18.439579,4.115149,37.736813,0,0,37.736813,65.104446,6.0633101,0,16.78553,18.01075,8.0971174,0.50074643,108.37081,18.439579,64.603706,50.939999,0.61744827,4.9068904,2.8608737,7.2742519,211.74564,287.28726,5.6825762,0,0,17.742489,150.28625,13.166624,29.107641,211.33299,318,17,70,0.22799061,0.047259424,0.0,0,0,0 1497,s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3,Olanzapine,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,A ,1,Rodgers,,,,5/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Positive,1,50.555859,0,0,2,2,2,0,11,0,42,1,3,22,17,62.551903,1.489331,0,0,17,0,0,20,0,4,0,0,1,1.5433159,-2.7492204,-0.52699894,0.59977275,2.6450336,-2.870975,-0.40616632,0.72220951,2.5483577,-2.4584394,-0.34198204,0.76710898,2.9290671,30.084141,1,0.039999999,11,45,1,25,2,1,0.039999999,33,0,15.104083,13.781564,10.715178,11.828063,10.70351,8.5123901,4.4047008,5.7103434,0,0,0.72995633,10,0,-0.86642677,-0.35880724,0.031338297,2.6922414,-0.96672869,-0.26995292,0.14997865,2.7774367,-0.51366037,-0.16035703,0.17357631,3.0007107,15.5232,6.4814816,3.1653478,12.911404,5.3406935,2.5905509,3.1343565,4,1,1,0,2.523,-3.6436,9.0496454,0,1,22,1,4,3,0,3.8670001,-3.8670001,1.5836954,-1.5836954,0.10954163,0.22286402,104.33125,45.088024,19.809576,19.760618,0,0,0,75.171791,40.949314,0,0,5.6825762,0.13689101,0,0.98128366,0.39218009,0.018716324,0.018716324,0.60781991,0,305.11057,121.94057,5.8194671,5.8194671,188.98947,0,0.5,1,3.8670001,-3.8670001,0.15153866,0.2094647,0.67311931,0.29989946,0.018716324,0.32688072,0.70010054,0.30816439,209.293,93.247749,5.8194671,101.63703,217.6823,95.817566,5,0,4,0.15153866,0.2094647,1,3.43922,0,26.587299,0,73.758316,4.5439763,49.682716,0,88.215919,0,71.046768,9.4047699,0,23.034157,0,4.5439763,24.453819,88.215919,76.086235,97.500893,30.870001,0.47938794,5.643856,3.0239213,8.6555395,310.93002,428.02695,5.6825762,0,0,5.6825762,271.77689,11.190562,11.365152,312.44101,958,38,122,0.25925529,0.71767551,0.0,0,0,1 1498,s1c2S(=O)(=O)C(CC(NCC)c2cc1S(=O)(=O)N)C,Dorzolamide ,,,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,,,I ,0,Rodgers,,,,0/3,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,42.376686,0,0,2,4,5,0,5,0,35,2,7,19,11,67.550735,1.930021,0,0,10,0,0,16,0,2,4,0,3,2.229331,-2.6886947,-0.49478897,0.51760423,2.75615,-2.7325153,-0.42167574,0.5420059,2.7529182,-2.4293625,-0.27073053,0.66009724,3.0260811,32.723312,3,0.15000001,5,36,0,20,5,3,0.15000001,31,0,14.422285,13.030843,6.6462646,7.0080719,8.6748867,9.7229109,3.216979,3.5841169,2,2,0.9278481,8,0,-0.89106345,-0.39474005,0.025913229,2.715023,-1.3482525,-0.40880552,0.093487054,2.7349105,-0.5145967,-0.14161351,0.14512035,2.9700501,15.39,5.0800781,2.7412255,17.994007,5.9920526,3.2553961,5.6747918,6,3,1,0,0.60900003,-2.7739799,7.5969605,0,1,10,1,2,4,0,4.9330001,-4.9330001,2.1083274,-2.1083274,0.16358097,0.22433749,101.00008,22.586586,12.884399,0.63101059,6.1606631,6.1606631,19.760618,13.192325,18.747677,6.5127993,9.0437498,32.016521,0,32.153416,0.65728426,0.39760116,0.22848432,0.34271571,0.60239881,0.11423139,184.59862,111.66649,64.169937,96.251884,169.18402,32.081944,0.5,1,4.9330001,-4.9330001,0.30407459,0.19825664,0.52990144,0.42641574,0.26068562,0.47009856,0.57358426,0.20941295,148.82309,119.75907,73.213684,132.02742,161.09143,58.813732,4,0,2,0.30407459,0.19825664,1,0.70749998,49.302185,96.343376,16.295965,18.439579,3.185575,0,0,17.643185,22.850374,97.929718,7.3485699,96.343376,0,18.01075,9.9434986,31.291433,36.511589,18.439579,111.44973,106.33,0.5023343,5.321928,2.8025389,8.2359238,280.85049,349.67578,64.033043,0,0,20.13512,155.90804,16.618408,89.850746,324.44601,634,33,104,0.084457159,0.043786533,0.0,0,0,0 1499,s1c2S(=O)(=O)N(CC(NCC)c2cc1S(=O)(=O)N)CCCOC,Brinzolamide,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,51.132652,0,0,2,4,6,0,5,0,44,2,8,23,13,83.837357,1.9053946,0,0,12,0,0,21,0,3,5,0,3,2.166286,-2.7082286,-0.2375516,0.26800224,2.6853266,-2.7874026,-0.3339,0.33711928,2.6573789,-2.4225321,0.026752656,0.37949255,2.9876227,42.085346,7,0.29166666,5,45,0,24,6,7,0.29166666,40,0,17.250711,15.430274,8.1902342,8.552042,10.712892,10.907307,3.2313805,3.5985184,1,1,0.89887518,11,0,-0.84313065,-0.38542143,-0.059890434,2.7611694,-1.3482563,-0.39269963,0.033183672,2.7556181,-0.52150846,-0.10031018,0.03941904,3.0239804,19.326389,7.4861112,4.1587901,21.985014,8.5664406,4.7801919,8.188405,8,3,1,0,-0.55900002,-2.3622799,9.0591745,0,1,10,1,2,7,0,6.3429999,-6.342,2.1018755,-2.1018755,0.16512719,0.18221574,152.91063,32.066242,8.6190128,0,0,12.321326,19.760618,35.085964,18.747677,0,9.0437498,64.033043,0,2.6406472,0.72199434,0.36469746,0.1876922,0.27800563,0.63530254,0.090313435,256.47327,129.55109,66.673691,98.755638,225.67783,32.081944,0.45454547,0.83333331,6.3429999,-6.342,0.23648116,0.15421003,0.42443427,0.34418041,0.21315113,0.5755657,0.65581959,0.3624146,150.77133,122.26283,75.717445,204.45758,232.96608,128.74014,6,0,2,0.23648116,0.15421003,1,0.1824,49.302185,97.861938,24.281374,76.244995,3.185575,35.383869,0,17.643185,22.850374,64.603706,8.7472696,107.34326,1.5185606,18.01075,7.1675434,31.291433,36.511589,76.244995,113.26906,118.8,0.43892586,5.5849624,3.1855292,8.7753773,355.22891,426.65988,66.536804,0,0,20.13512,220.63089,20.211216,92.3545,383.51401,1142,38,120,0.033677854,0.2893208,0.0,0,0,0 1500,s1c2c(NC(=O)N(CCCCN3CC4c5c(OCC4C3)cccc5OC)C2=O)c2nc(cnc12)-c1ccccc1,Fiduxosin,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,83.744995,0,0,3,4,7,0,21,0,69,1,8,40,29,113.79038,1.6491359,0,0,30,0,0,29,0,5,4,0,1,0.88592929,-2.6686742,-0.58443761,0.61582309,2.7878737,-2.7149963,-0.49270457,0.73243737,2.7784052,-2.4047148,-0.41622859,0.81934941,3.0465679,46.991001,7,0.15217391,22,75,2,46,5,7,0.15217391,51,0,27.216602,22.947193,17.8006,19.819262,19.601688,14.419437,8.5401287,10.765986,2,2,0.77245104,21,0,-0.86141235,-0.41492677,0.060643181,2.9240704,-1.0078319,-0.30431253,0.15468416,2.9742413,-0.52528888,-0.20961289,0.17394711,3.1817439,28.752363,12.545333,5.6783929,22.437792,9.7242422,4.3807945,5.4547634,9,1,0,2,3.7295301,-6.57759,15.356471,0,1,36,0,7,7,4,6.1890001,-6.191,3.0611672,-3.0611672,0.10773855,0.1135346,141.56732,121.72875,6.6995511,28.379631,0,12.949531,17.440542,55.104759,73.529427,0,0,19.249496,19.249496,5.1444035,0.85224128,0.34383798,0.08710511,0.14775874,0.65616202,0.060653634,427.00946,172.27757,43.643398,74.03347,328.76535,30.390074,0.47619048,0.90909094,6.1890001,-6.191,0.11552755,0.13083509,0.60593104,0.33497408,0.08710511,0.39406893,0.66502595,0.30696383,303.59747,167.83638,43.643398,197.44545,333.20654,153.80205,11,0,7,0.11552755,0.13083509,0.55000001,5.2428002,21.999775,67.919174,0,94.68457,32.81699,35.383869,4.4107962,166.76326,37.736813,68.383507,15.33002,47.724434,61.819462,4.4107962,19.441629,29.170921,196.09665,104.77331,66.661552,96.889999,0.31743985,6.523562,4.1717973,10.307087,501.04291,719.34528,43.506508,0,0,5.6825762,395.77005,30.390074,49.189083,555.659,6272,72,226,0.28227192,0.98035753,0.9,4,4,1 1501,s1c2c(cc1)/C(/c1c(CC2)cccc1)=C\1/CCN(CC/1)C,Pizotifen,0,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,1/3,Zhu Fourches LiuZ_SIDER,Negative,0,51.442654,0,0,1,1,1,0,11,0,42,0,1,21,20,53.528042,1.2744772,0,0,19,0,0,21,0,1,0,0,1,1.5862978,-2.719254,-0.50411916,0.57855743,2.6306837,-2.7418616,-0.37821314,0.69950068,2.6721992,-2.4354987,-0.31992885,0.75261688,2.9125659,27.217346,0,0,11,45,1,24,2,0,0,33,0,14.23384,13.378701,11.706742,12.949383,10.3265,8.7627211,6.3635721,8.0244045,0,0,0.69136715,9,0,-0.85857582,-0.35342535,0.037050162,2.7851994,-0.95211911,-0.25920501,0.14403488,2.8994384,-0.51363564,-0.16824524,0.17836903,3.0783467,14.583333,6.2456746,2.8125,12.418313,5.2731123,2.3589802,3.1182458,1,0,1,0,3.8710001,-3.4874799,9.0913754,0,1,23,1,4,2,0,2.3559999,-2.3559999,1.0628365,-1.0628365,0.14754708,0.28671518,94.630829,21.326929,0,19.760618,0,0,0,66.878098,67.667664,14.230966,0,0,0,0,1,0.52295005,0,0,0.47704995,0,284.49509,148.77673,0,0,135.71837,0,0.44444445,0.80000001,2.3559999,-2.3559999,0.11460102,0.34380305,0.81781101,0.37285817,0.0077630146,0.182189,0.62714183,0.17442599,232.66322,106.07632,2.2085397,51.831879,178.41878,49.623337,5,0,4,0.11460102,0.34380305,0.047619049,4.1914301,0,3.1243138,0,40.064732,10.915126,73.819572,0,104.03193,37.736813,31.277687,8.9860001,0,3.1243138,3.185575,14.100701,0,179.50555,36.879158,64.174873,3.24,0.49641782,5.5849624,2.8946509,8.5307093,284.49509,427.34171,0,0,0,0,269.54739,0,0,295.44998,819,37,116,0.076189801,0.29946813,0.0,1,0,0 1502,s1c2c(cc1)\C(\c1c(CC2=O)cccc1)=C\1/CCN(CC/1)C,Ketotifen,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,1,0,0,LiuZ_Pfizer,no hepatotoxic,0,LiuZ_OBrien,0,Ekins,,,,,,,0/5,Zhu LiuZ_SIDER LiuZ_Pfizer LiuZ_OBrien Ekins,Negative,0,50.911068,0,0,2,2,2,0,11,0,41,0,2,22,19,58.238388,1.4204484,0,0,19,0,0,19,0,1,1,0,1,1.6171029,-2.7191765,-0.50270641,0.50963324,2.6300442,-2.7418594,-0.37665698,0.62953067,2.6669681,-2.4354918,-0.33353934,0.69465268,2.9111195,25.988934,0,0,11,44,2,25,2,0,0,31,0,15.104083,13.579843,11.499636,12.819627,10.737184,8.7168446,6.1135721,7.857738,0,0,0.72209609,9,0,-0.85854566,-0.38049778,0.030198121,2.7593668,-0.95211917,-0.27603817,0.14251888,2.8577116,-0.51361728,-0.17626213,0.18936756,3.0533137,15.5232,6.4814816,2.9219532,12.738335,5.2653627,2.3564055,3.0487251,2,0,1,0,3.3380001,-3.75736,9.2297039,0,1,23,1,4,2,0,2.8299999,-2.8310001,1.2161642,-1.2161642,0.13439053,0.25056762,94.801369,21.326929,0,28.219137,0,0,0,53.660076,63.483059,14.230966,0,0,13.566921,0,0.95310247,0.50102592,0.046897553,0.046897553,0.49897406,0,275.72153,144.94102,13.566921,13.566921,144.34743,0,0.44444445,0.80000001,2.8299999,-2.8310001,0.20989399,0.28611797,0.71461487,0.41357768,0.054531939,0.28538516,0.58642232,0.23085321,206.72983,119.64324,15.77546,82.558632,169.64522,66.783173,5,1,4,0.20989399,0.28611797,1,3.83166,0,8.8119249,0,40.064732,34.777344,54.951168,0,104.03193,37.736813,31.277687,9.0486498,23.862217,3.1243138,3.185575,14.100701,0,160.63715,42.566769,64.174873,20.309999,0.47938794,5.643856,2.9170001,8.6708145,289.28845,428.52051,13.566921,0,0,0,253.73891,8.458519,13.566921,309.43298,917,40,122,0.024142375,0.13223468,0.0,0,0,0 1503,s1c2c(cc1C(N(O)C(=O)N)C)cccc2,Zileuton,1,Zhu LD,1,Fourches,0,1,LiuR_2015,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,A ,1,Rodgers,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_Pfizer LiuZ_OBrien Ekins Rodgers Chen,Positive,1,34.065517,1,1,0,0,2,0,9,0,28,2,4,16,11,49.532639,1.7690228,0,0,11,0,0,12,0,2,2,0,1,1.9266025,-2.4923458,-0.62332463,0.70488048,2.4758255,-2.5883765,-0.45808643,0.81385261,2.5931926,-2.2324374,-0.41767743,0.86091721,2.7492204,16.356483,3,0.17647059,10,29,1,17,5,3,0.17647059,18,0,11.706742,9.5688725,6.4641018,7.4222851,7.5922241,5.6700759,3.270726,4.3770099,1,1,0.80168992,8,0,-0.8131327,-0.40986556,0.11745168,2.3552613,-1.3704443,-0.22568646,0.27550393,2.5262284,-0.51501286,-0.18249102,0.28676757,2.6765938,12.456747,5.1041665,2.6514049,9.7941427,3.9433162,2.0214832,2.4138377,4,3,1,0,1.978,-3.2621701,6.4577174,1,1,10,1,2,2,0,3.0999999,-3.1010001,1.5885669,-1.5885669,0.2140976,0.22043742,12.796158,28.738277,0,36.998642,10.324173,0,17.440542,20.956217,69.643723,0,0,13.566921,11.166143,6.6511192,0.74089539,0.53435737,0.13747993,0.25910461,0.46564263,0.12162468,169.13301,121.98412,31.384184,59.148899,106.29779,27.764715,0.5,1,3.0999999,-3.1010001,0.22258064,0.2579813,0.65160233,0.51078916,0.13747993,0.34839767,0.48921087,0.21091773,148.74904,116.60392,31.384184,79.532883,111.67799,48.148701,4,0,2,0.22258064,0.2579813,1,2.8276999,32.897186,10.568603,25.604103,0,1.3584013,0,0,91.534676,3.9819686,88.465919,6.4402199,23.862217,5.7386465,25.604103,5.3403697,36.215942,88.215919,4.8299561,64.603706,66.559998,0.56510133,5.0874629,2.8489819,7.6965637,228.28192,294.74612,13.566921,0,0,17.742489,145.48883,17.440542,48.274933,236.295,436,23,82,0.19257618,0.043253563,0.0,0,0,1 1504,s1c2c(ccc(O)c2)c(C(=O)c2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(O)cc1,Raloxifene,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,1,0,,,,,,0,Ekins,,,,,,,0/3,Zhu LiuZ_SIDER Ekins,Negative,0,74.491409,0,0,3,4,5,0,21,0,61,2,7,34,28,90.787079,1.4883127,0,0,28,0,0,27,0,1,4,0,1,1.1457086,-2.7805812,-0.64233893,0.70424193,2.6924112,-2.8066182,-0.53807992,0.80591482,2.738632,-2.5102696,-0.49986199,0.85431087,2.9571297,36.650589,7,0.18421052,22,65,1,38,3,7,0.18421052,42,0,23.492989,19.683483,16.3006,18.501425,16.580521,12.448334,9.1307678,11.898979,0,0,0.74162751,18,0,-0.85229588,-0.40550524,0.083241425,2.6990438,-0.9613806,-0.30844718,0.16445385,2.8376129,-0.52423668,-0.21605732,0.22760659,3.0021186,25.641273,12.029903,6.2971635,20.49098,9.5444984,4.9708738,5.7522392,5,2,1,1,6.5689998,-7.33182,13.639584,0,1,28,0,5,9,3,4.6350002,-4.6360002,2.3940222,-2.3940222,0.090773292,0.15030888,68.794037,95.776871,0,28.219137,20.648346,0,0,146.24359,53.835228,0,0,0,13.566921,18.038837,0.88260746,0.52049565,0.071004555,0.11739251,0.47950435,0.046387959,392.86887,231.68457,31.605757,52.254105,213.43839,20.648346,0.5,1,4.6350002,-4.6360002,0.12297735,0.17471959,0.74110323,0.43260735,0.071004555,0.25889677,0.56739265,0.1878922,329.88208,192.56346,31.605757,115.24089,252.55949,83.635132,9,1,5,0.12297735,0.17471959,1,6.0752001,61.77034,8.8119249,0,76.244995,30.233366,0,0,201.93776,56.605217,47.007973,13.62511,23.862217,64.894653,0,22.101435,7.8627315,250.68024,81.932602,31.277687,70,0.34983629,6.2479277,3.9078324,9.8591862,445.12296,638.58606,16.070677,0,0,0,366.61545,8.458519,43.204517,473.59299,3843,54,182,0.49213022,0.83221507,1.0,3,3,0 1505,s1c2cc(OC(F)(F)F)ccc2nc1N,Riluzole,1,Zhu LD,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,I ,0,Rodgers,,,,6/7,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Positive,1,24.986965,1,1,0,0,2,0,9,0,20,1,3,15,11,44.074036,2.2037017,0,0,8,0,3,5,0,2,1,0,1,1.8855749,-2.1553924,-0.59297293,0.48274833,2.3165262,-2.2947965,-0.46491364,0.64333248,2.3999407,-1.9507966,-0.3783296,0.79245067,2.5377676,13.931035,1,0.0625,10,21,0,16,2,2,0.125,11,0,11.052042,8.0235014,4.2320509,4.9307213,6.9384718,4.6738625,1.7380339,2.4663265,0,0,1.0163805,8,0,-0.80431378,-0.40504211,-0.025550688,2.1316078,-1.334499,-0.27256629,0.26019999,2.3280578,-0.48308617,-0.17297578,0.23301056,2.4581058,11.484375,4.1076388,2.9822485,9.3961239,3.3085587,2.3714736,2.0725086,3,2,1,0,3.2967601,-3.5819399,5.0423265,1,1,10,1,2,1,0,3.3610001,-3.362,1.3705096,-1.3705096,0.38618031,0.21586542,0,41.120853,17.238026,19.760618,0,0,15.295482,40.949314,0,35.725906,0,5.6825762,9.1548758,0,0.83705556,0.49485663,0.08023382,0.16294445,0.5051434,0.082710624,154.79472,91.512672,14.837452,30.132933,93.414978,15.295482,0.5,1,3.3610001,-3.362,0.38678965,0.26293874,0.44322526,0.57908422,0.27342239,0.55677474,0.42091575,0.28335235,81.964607,107.08869,50.563358,102.96304,77.838959,52.399685,4,0,2,0.38678965,0.26293874,1,2.7771001,43.897076,26.6029,0,0,0,0,0,55.819481,0,81.902199,5.0715399,0,72.665756,9.8173695,5.2434282,3.3906741,85.826744,0,31.277687,48.139999,0.59002918,5,2.8185027,7.4948158,184.92764,230.4265,8.1863317,0,0,17.742489,137.55016,13.166624,25.928822,234.201,369,18,80,0.081801072,0.037861798,0.0,0,0,1 1506,s1cc(C)c(NC(=O)C(NCCC)C)c1C(OC)=O,Articaine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/2,Zhu LiuZ_SIDER,Negative,0,43.721859,1,0,0,1,3,0,5,0,39,2,5,19,12,64.83152,1.6623467,0,0,13,0,0,20,0,2,3,0,1,2.5271542,-2.6152089,-0.30957797,0.38513136,2.5628762,-2.7649875,-0.14828332,0.43005621,2.5492842,-2.3483067,-0.064726375,0.54973203,2.8287337,29.296141,6,0.31578946,5,39,2,19,7,8,0.42105263,32,0,14.413849,12.518404,9.0689144,9.5854216,9.0064373,7.0941358,3.6118073,4.1033888,1,1,0.76087874,11,0,-0.8349942,-0.37635437,0.0016297775,2.4645112,-1.1537137,-0.23533021,0.060715634,2.4994369,-0.52274358,-0.15201427,0.13561969,2.7409258,17.052631,8.3232002,4.7950053,14.940477,7.2354722,4.1430092,5.689548,5,2,1,0,1.8609999,-2.55897,7.7869735,0,1,5,1,1,6,0,3.3789999,-3.3789999,1.8133688,-1.8133688,0.15699542,0.17909269,95.597214,20.207504,8.6190128,28.379631,12.949531,14.708499,0,61.597534,18.747677,14.230966,0,0,27.133842,2.7775381,0.81121624,0.40822425,0.098086514,0.18878376,0.59177577,0.090697244,247.37953,124.48756,29.911381,57.569408,180.4614,27.65803,0.45454547,0.83333331,3.3789999,-3.3789999,0.23823616,0.26635098,0.6191383,0.23051761,0.098086514,0.3808617,0.76948237,0.28277519,188.80557,70.296104,29.911381,116.14338,234.65285,86.232002,6,0,1,0.23823616,0.26635098,0.57894737,2.1697199,18.01075,31.014997,38.844074,18.439579,28.406193,35.383869,0,15.81601,18.868406,134.01248,7.6780901,58.724319,0,18.01075,8.5259447,20.767498,34.684418,31.443827,166.6396,67.43,0.48546076,5.2479277,3.1749365,8.198431,304.94894,373.75208,27.133842,0,0,5.6825762,217.32919,30.161787,38.498993,284.38,752,26,88,0.082284324,0.082152411,0.1,0,0,0 1507,s1cc(nc1-c1nc(sc1)CCNC(=O)[C@H](NC(=O)[C@@H]([C@@H](O)[C@H](NC(=O)[C@H](NC(=O)c1nc(nc(N)c1C)[C@H](NC[C@@H](N)C(=O)N)CC(=O)N)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)N)[C@@H]1O)c1nc[nH]c1)C)C)[C@H](O)C)C(=O)NCCCN[C@@H](C)c1ccccc1,Peplomycin,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,208.47978,0,0,3,5,29,0,27,0,190,22,51,102,50,338.77029,1.7830015,0,0,61,0,0,88,0,18,21,0,2,1.0244058,-2.752712,-0.59041643,0.63784838,2.8281569,-2.9429057,-0.56259125,0.58131897,2.6345785,-2.5557375,-0.4033404,0.75645339,3.0077672,126.58622,37,0.3425926,27,196,8,108,8,43,0.39814815,161,0,74.809364,57.564365,37.107121,39.667233,48.417049,33.919613,16.696936,18.877483,20,0,0.82228881,40,0,-0.84741926,-0.43055373,0.092894062,3.3232253,-1.3717079,-0.42380491,0.10079662,3.2266133,-0.52725118,-0.23643392,0.19305076,3.5368409,89.206276,43.715374,25.770512,73.302391,35.849098,21.104307,25.762985,39,26,0,3,-9.1187296,-6.0455198,36.434216,1,1,39,0,7,41,6,27.066,-27.065001,13.204031,-13.204031,0.02715181,0.029715637,207.0159,216.01332,142.19597,165.25922,147.34103,25.899061,19.199511,116.46981,108.48413,0,0,30.614649,115.48847,99.85495,0.68547398,0.33785325,0.17646126,0.31452602,0.66214675,0.13806474,955.43835,470.91202,245.95807,438.39767,922.92401,192.43961,0.5,1,27.066,-27.065001,0.028818443,0.036578607,0.40278739,0.28428155,0.18837732,0.59721261,0.71571845,0.40883529,561.41956,396.24185,262.56711,832.41644,997.59418,569.84937,20,1,7,0.028818443,0.036578607,0.93137252,-5.9442101,493.64301,128.05577,288.76343,115.61083,70.034119,18.868406,0,157.53415,52.169399,255.37558,35.789001,245.89717,287.00946,147.27158,129.99884,137.603,243.35023,159.73895,229.18546,639.09998,0.14569364,7.7548876,5.0878191,13.052186,1393.8361,1792.0857,141.2807,0,0,99.382835,678.23108,188.93863,389.67169,1473.6119,77897,169,520,0.0002381407,0.98798698,0.4,2,3,0 1508,s1cc(nc1C)\C=C(/C)\[C@H]1NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@H](CCC[C@]2(O[C@H]2C1)C)C,Ixabepilone,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,2/2,Zhu Fourches,Positive,1,84.635307,0,0,3,5,6,0,5,0,77,3,9,35,26,114.07363,1.4814757,0,0,27,0,0,42,0,2,5,0,1,1.7564225,-2.7538991,-0.45657432,0.41065326,2.850771,-2.7946796,-0.44049358,0.41190192,2.8430758,-2.520318,-0.29684246,0.5471496,3.0828319,54.006695,2,0.054054055,5,79,3,37,4,2,0.054054055,71,0,26.129028,22.945467,18.654337,19.3006,16.240744,13.602034,9.9321928,10.6283,7,0,0.72575802,15,0,-0.83295631,-0.36529061,0.0046816217,3.1538033,-1.1620637,-0.31681055,-0.0081318999,3.1691561,-0.53698438,-0.20866318,0.13112745,3.3741341,29.554419,11.80676,6.9065661,26.827494,10.68576,6.2374802,8.1906338,7,3,1,1,3.1199999,-3.2241099,13.987071,1,1,24,0,2,16,2,4.75,-4.75,2.9683676,-2.9683676,0.075427465,0.13166796,149.45905,58.853928,8.458519,28.379631,33.597878,0,0,96.784714,97.922989,0,0,0,32.816418,18.175728,0.83870685,0.46849152,0.097229965,0.16129318,0.53150845,0.064063206,439.85883,245.69984,50.992146,84.590019,278.74899,33.597878,0.46666667,0.875,4.75,-4.75,0.11978947,0.15368421,0.77722919,0.19897479,0.10144113,0.22277084,0.80102521,0.12132971,407.61694,104.3521,53.200684,116.83191,420.09674,63.631226,8,1,3,0.11978947,0.15368421,0.54285717,4.0505199,68.781204,27.731924,82.112236,0,12.507914,3.185575,0,15.81601,111.98521,264.55978,13.79253,58.724319,67.555984,26.832342,30.259813,0,110.15804,28.589579,264.55978,112.05,0.32906306,6.2094536,3.6028433,10.011024,524.44885,698.17761,35.320175,0,0,5.6825762,392.33118,21.408051,68.136589,506.70798,3598,57,186,0.62127417,0.59777337,0.1,4,4,1 1509,s1cc(nc1CN(C)C)CSCCN\C(\NC)=C\[N+](=O)[O-],Nizatidine,,,1,Fourches,0,1,LiuR_2015,LiuZ_PLOS_SIDER,2,0,,,moderate hepatotoxic,1,LiuZ_OBrien,,,I ,0,Rodgers,0,1,Chen,4/6,Fourches LiuR LiuZ_SIDER LiuZ_OBrien Rodgers Chen,Positive,1,48.026653,0,0,1,2,2,0,5,0,42,2,4,21,14,75.609474,1.8002256,0,0,12,0,0,21,0,5,2,0,2,2.0209711,-2.5430596,-0.22512482,0.24059719,2.4702423,-2.6810327,-0.062473927,0.46046507,2.562711,-2.2525268,0.079889499,0.56053567,2.7896256,33.393349,10,0.47619048,5,42,2,21,6,10,0.47619048,35,0,15.664926,14.090755,8.4831276,8.9746914,10.007239,8.4707565,1.7844571,2.1329932,0,0,0.80856246,14,0,-0.8565551,-0.35254109,-0.057046793,2.3861024,-1.126786,-0.19428858,0.13074113,2.4648263,-0.51182914,-0.065844499,0.23098283,2.6749663,19.047619,10.680473,8.8888893,17.67602,9.8725958,8.1918726,8.3099146,7,2,1,0,0.94400001,-1.76481,8.7389383,1,1,6,1,1,10,0,4.803,-4.803,1.9159901,-1.9159901,0.1381239,0.15846188,135.62613,8.2934198,32.693974,19.760618,0,16.745916,0,69.716064,14.230966,0,19.760618,0,39.887405,0,0.84123653,0.40254828,0.11181866,0.15876345,0.59745169,0.04694479,300.08179,143.59506,39.887405,56.63332,213.12006,16.745916,0.5,1,4.803,-4.803,0.17405789,0.18092859,0.44389921,0.26250529,0.16721474,0.55610079,0.73749471,0.38888603,158.34557,93.63961,59.648026,198.36955,263.0755,138.72153,7,1,1,0.17405789,0.18092859,1,1.8552999,36.0215,26.995461,0,86.608147,3.6863215,101.01949,0,33.030369,0,99.170372,8.8217802,7.0856161,19.909843,86.956512,6.0142417,0,68.703506,35.673141,162.1888,86.010002,0.45371634,5.3923173,3.6647925,8.4293232,356.71512,409.94357,5.6825762,0,0,11.365152,274.875,45.121613,17.047728,331.465,1227,22,94,0.047937095,0.1389088,0.0,0,0,1 1510,s1cc(nc1N)/C(=C/CC)/C(=O)N[C@H]1[C@H]2SCC(COC(=O)N)=C(N2C1=O)C(O)=O,Cefcapene,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,58.701069,0,0,3,5,6,0,5,0,49,5,11,30,14,95.803879,1.9551811,0,0,17,0,0,19,0,5,6,0,2,1.6234859,-2.6848614,-0.51706064,0.6328854,2.7348766,-2.8906662,-0.5270173,0.56466383,2.6130102,-2.4006059,-0.3576943,0.84998709,3.0171287,33.718933,7,0.21875,5,51,6,32,4,9,0.28125,40,0,21.999271,17.417793,9.9307213,10.886387,14.23929,10.715986,4.0218205,4.8400998,2,0,0.88669807,15,0,-0.82382154,-0.481437,0.10187297,2.6355534,-1.3703185,-0.3999528,0.12007689,2.6088533,-0.52931219,-0.23199357,0.28889599,2.9185069,24.638672,10.744802,5.5067639,20.021261,8.6650877,4.4170561,5.7828665,11,6,0,2,-0.43799999,-4.3966699,11.007058,1,1,15,0,3,7,3,7.8590002,-7.8590002,3.5577986,-3.5577986,0.10073468,0.097191714,40.535076,62.618324,32.205559,45.617657,10.324173,25.899061,33.908009,10.909853,45.233547,19.760618,0,19.249496,49.855637,14.555551,0.62551206,0.38854483,0.20371628,0.37448797,0.61145514,0.17077169,256.88065,159.5647,83.660683,153.79193,251.10786,70.131248,0.46666667,0.875,7.8590002,-7.8590002,0.099249266,0.1124825,0.32263717,0.36982343,0.2870529,0.67736286,0.6301766,0.39030993,132.49823,151.87633,117.88475,278.17435,258.79623,160.28958,8,0,3,0.099249266,0.1124825,0.5,0.35260001,83.805122,45.48951,88.915634,63.545048,2.7567475,5.9423227,0,36.644772,18.868406,121.1862,11.00153,106.44875,19.909843,43.395977,15.028167,36.583508,85.224785,63.739491,96.823242,177.94,0.37005648,6,3.6624897,9.5229187,410.67258,511.44803,46.383339,0,0,41.167557,191.3656,75.477455,114.68474,453.5,2584,46,156,0.016866786,0.22476459,0.1,0,0,1 1511,s1cc(nc1N)/C(=C\CC(O)=O)/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(O)=O,Ceftibuten,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/2,Zhu Rodgers,Negative,0,50.747101,0,0,3,5,7,0,5,0,41,6,13,27,12,82.24353,2.0059397,0,0,15,0,0,14,0,4,6,0,2,1.6216742,-2.6773541,-0.59368551,0.68071401,2.7261267,-2.8878078,-0.58354878,0.6958769,2.5966706,-2.3923724,-0.41599211,0.88949323,3.0082352,26.996899,6,0.20689656,5,43,6,29,3,7,0.24137931,32,0,19.714813,15.249653,8.3009653,9.3090363,12.790602,9.5443821,3.4080839,4.2996597,2,0,0.92070478,12,0,-0.82367295,-0.48445347,0.11966088,2.5406291,-1.3345386,-0.42892739,0.14529833,2.5102994,-0.52850544,-0.24468908,0.30297053,2.8299437,21.702734,9.212018,4.7755103,17.569784,7.3934388,3.8081658,4.8111529,10,5,1,0,-0.61199999,-3.0734301,9.7461996,1,1,15,1,3,6,1,7.2909999,-7.2909999,3.2082481,-3.2082481,0.09589079,0.10538018,27.738918,52.102959,32.205559,28.379631,20.648346,40.607563,14.708499,12.254904,26.48587,19.760618,0,5.6825762,60.918804,15.671971,0.55696326,0.39414349,0.23035032,0.44303674,0.60585648,0.21268642,198.92847,140.77473,82.273354,158.23776,216.39148,75.964409,0.5,1,7.2909999,-7.2909999,0.096831709,0.12124537,0.27071154,0.4494696,0.3542994,0.72928846,0.55053037,0.37498906,96.689011,160.53535,126.54378,260.4772,196.63086,133.93343,6,0,3,0.096831709,0.12124537,1,-0.0482,50.90794,45.918339,101.77796,68.004021,2.7567475,2.7567475,0,54.287952,18.868406,63.997974,9.7498703,95.448868,19.909843,68.781204,11.842591,3.6863215,102.86797,43.242062,63.497231,162.92,0.40063059,5.8579812,3.4552724,9.2330074,357.16623,445.77914,32.816418,0,0,23.425066,153.49864,68.482681,110.50917,410.431,1897,40,142,0.010391568,0.16560547,0.0,0,0,0 1512,s1cc(nc1N)/C(=N/O)/C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O,Cefdinir,,,,,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,2/2,Zhu LiuZ_SIDER,Positive,1,48.618309,0,0,3,5,7,0,5,0,39,5,12,26,11,79.502724,2.0385313,0,0,14,0,0,13,0,5,5,0,2,1.6262957,-2.678489,-0.60723954,0.67061776,2.729934,-2.8915436,-0.64824802,0.65520459,2.6064982,-2.3936286,-0.42502218,0.89550692,3.0124133,24.94569,5,0.17857143,5,41,6,28,3,6,0.21428572,30,0,19.007708,14.711267,7.7236147,8.8948231,12.383448,9.0933342,2.9611604,3.9318516,2,2,0.92281562,13,0,-0.82285869,-0.47394109,0.12384266,2.5291111,-1.3345511,-0.44339874,0.15738773,2.4798117,-0.52851933,-0.23842588,0.3234261,2.8212199,20.727041,8.56633,3.9381688,16.635237,6.8109007,3.1101532,4.357729,10,5,1,0,-0.32100001,-3.6461,9.4211369,1,1,16,1,3,5,1,6.9330001,-6.9330001,3.0633688,-3.0633688,0.10061651,0.1099284,19.208147,45.458492,32.205559,35.079182,20.648346,25.899061,14.708499,2.2085397,48.787136,30.64588,0,5.6825762,58.518024,7.9044313,0.61562341,0.44313264,0.20782311,0.38437656,0.55686736,0.17655346,213.59294,153.7466,72.105034,133.36095,193.20729,61.255905,0.46153846,0.85714287,6.9330001,-6.9330001,0.10183182,0.12750614,0.27662817,0.50008726,0.36042884,0.7233718,0.49991277,0.36294299,95.977219,173.5072,125.05218,250.97665,173.44667,125.92448,7,1,3,0.10183182,0.12750614,1,-0.1718,50.90794,40.929623,103.51984,42.61879,2.7567475,25.342184,0,33.459194,0,96.09877,9.5574703,71.586647,39.309704,69.000076,15.028167,0.50074643,66.356384,38.253342,95.598022,158.21001,0.41210872,5.8073549,3.4484408,9.1091681,346.95389,428.49295,43.701679,0,0,23.425066,151.2901,60.473736,111.22611,395.41998,1701,42,138,0.057451848,0.16959265,0.0,0,0,1 1513,s1cc(nc1N)/C(=N/OC(C(O)=O)(C)C)/C(=O)NC1C(N(S(O)(=O)=O)C1=O)C,Aztreonam,,,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,2,0,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,2/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,51.93148,0,0,3,5,9,0,5,0,45,7,16,28,9,91.931168,2.0429149,0,0,13,0,0,17,0,5,8,0,2,2.0435817,-2.6963766,-0.53589422,0.60877877,2.7597888,-2.9335525,-0.57662511,0.56239897,2.566057,-2.4443309,-0.37323835,0.80207568,3.0196209,35.430519,7,0.24137931,5,46,4,29,4,8,0.27586207,37,0,21.438793,16.444448,8.2320509,8.8259087,12.752744,9.8556118,3.2380338,3.6076071,2,2,0.95482612,12,0,-0.82159543,-0.41347855,0.078798607,2.5430162,-1.33456,-0.49440673,0.087343387,2.4540646,-0.53752738,-0.20957987,0.27658179,2.8032525,24.271107,9.0133333,5.5867767,21.041782,7.770751,4.7975621,5.8396592,13,5,1,1,-1.096,-2.7604401,9.5701504,1,1,10,1,2,6,1,8.0489998,-8.0489998,3.082401,-3.082401,0.10135185,0.16063142,42.653858,34.688869,30.187557,45.403355,10.324173,27.65803,15.105593,88.25956,14.230966,10.885262,10.208881,11.584935,33.784962,21.471352,0.69749063,0.48033091,0.16860057,0.3025094,0.51966912,0.13390882,276.51831,190.42592,66.841248,119.92905,206.02144,53.087795,0.5,1,8.0489998,-8.0489998,0.20151572,0.10982731,0.37361532,0.38830754,0.30256706,0.62638468,0.61169243,0.32381761,148.1188,153.9435,119.95191,248.32855,242.50385,128.37663,6,1,2,0.20151572,0.10982731,0.75,-1.7381999,73.838692,87.49556,99.113976,25.385227,2.7567475,19.399862,0,15.81601,0,131.75648,9.5240498,130.9771,60.634705,43.395977,10.720685,0.50074643,48.7132,21.019779,139.60036,201.58,0.38060221,5.8579812,3.4598429,9.3469,396.44736,456.03906,43.701679,0,0,23.425066,145.86917,81.481689,142.28537,435.43799,2092,42,148,0.014836312,0.063678242,0.0,0,0,0 1514,s1cc(nc1N)/C(=N/OC(C(O)=O)(C)C)/C(=O)NC1C2SCC(C[n+]3ccccc3)=C(N2C1=O)C(=O)[O-],Ceftazidime,,,,,,,,LiuZ_PLOS_SIDER,2,0,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,,,,,,,2/5,Zhu LiuZ_SIDER LiuZ_OBrien Ekins Rodgers,Negative,0,71.403442,0,0,3,5,6,2,11,1,59,4,10,37,18,113.69969,1.9271134,0,0,22,0,0,22,0,6,7,0,2,1.3972489,-2.6866369,-0.56134254,0.59935641,2.7332928,-2.8952904,-0.53917766,0.63040328,2.6235423,-2.4013884,-0.39316094,0.77120638,3.0163727,40.596554,9,0.22499999,11,62,6,40,4,10,0.25,45,0,26.905048,21.245413,13.033015,14.507708,17.490908,12.76087,5.2011237,6.5134201,2,2,0.87240273,17,0,-0.82964754,-0.44798726,0.082193598,2.7106125,-1.4900055,-0.44586423,0.12694399,2.6583822,-0.55606329,-0.21198164,0.24959898,2.9769442,29.969999,12.668774,6.8402367,23.878027,10.026293,5.3874311,6.470489,13,4,0,2,1.224,-4.56528,13.466477,1,1,21,0,4,9,2,9.1020002,-9.1020002,4.2533569,-4.2533569,0.069108777,0.12769142,71.518814,66.866539,42.567554,81.763336,10.324173,40.607563,0,37.495354,26.48587,30.64588,0,11.584935,47.351883,35.038273,0.71148479,0.37551445,0.18710813,0.28851524,0.62448555,0.1014071,357.34335,188.60219,93.97509,144.90683,313.64798,50.931732,0.47058824,0.8888889,9.1020002,-9.1020002,0.11535926,0.098879367,0.39507741,0.40674025,0.25252259,0.60492259,0.59325975,0.3524,198.4277,204.28535,126.82951,303.82248,297.96481,176.99297,9,1,4,0.11535926,0.098879367,0.62162161,-1.0328,95.490372,42.393631,112.99673,42.61879,2.7567475,25.342184,0,103.17428,0,149.08958,12.97619,151.25006,39.309704,43.395977,15.028167,0.50074643,154.51105,39.71735,130.14926,191.22,0.32120815,6.321928,3.8674812,10.137079,502.25018,626.52832,70.835518,27.133842,0,23.425066,273.21405,81.084595,121.39443,546.58502,4573,59,198,0.022436256,0.52098298,0.7,0,0,0 1515,s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C(O)=O,Ceftriaxone,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,5/6,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins,Positive,1,66.796272,0,0,3,5,9,0,5,0,54,5,14,36,13,112.24025,2.0785232,0,0,18,0,0,18,0,8,7,0,3,1.3489956,-2.6852119,-0.51109183,0.53104621,2.7345181,-2.8933568,-0.51840228,0.49566722,2.6202123,-2.3985677,-0.29510877,0.70352536,3.0201154,39.163727,7,0.17948718,5,57,8,39,3,9,0.23076923,44,0,26.145535,21.030621,10.646264,11.626874,17.116301,12.869074,2.8677905,3.5580783,2,2,0.94329911,18,0,-0.86440521,-0.47921717,0.056760926,2.6503932,-1.3345559,-0.45188889,0.08640714,2.5987515,-0.52878237,-0.2172375,0.28894764,2.9497333,28.994083,12.453062,6.2702169,23.756319,10.1423,5.0852637,6.6928806,15,5,0,2,-1.1619999,-5.2785802,12.868069,1,1,21,0,4,8,2,9.5220003,-9.5220003,4.2025785,-4.2025785,0.080531575,0.080129661,74.451141,70.456146,32.205559,56.864819,10.324173,25.899061,40.607563,2.2085397,33.991585,30.64588,5.6825762,5.6825762,84.263435,7.9044313,0.63697886,0.35408032,0.20335202,0.36302117,0.64591968,0.15966915,306.50626,170.37903,97.850449,174.68124,310.80847,76.830795,0.5,1,9.5220003,-9.5220003,0.082020581,0.092837639,0.21372274,0.3951467,0.32450566,0.78627729,0.60485333,0.46177161,102.84071,190.13965,156.14806,378.34677,291.04785,222.19873,9,1,4,0.082020581,0.092837639,1,-1.5932,68.796165,55.142059,136.85895,59.852356,2.7567475,110.40877,0,15.81601,0,96.217514,13.05646,130.52985,59.097027,61.284206,15.028167,0.50074643,48.7132,66.697556,163.99782,208.98,0.3281796,6.2854023,3.9161918,10.039266,481.1875,587.92487,76.518097,0,0,32.846104,213.17622,105.44178,136.49805,554.58899,4386,59,192,0.009035835,0.53219122,0.1,0,0,1 1516,s1cc(nc1N)/C(=N/OC)/C(=O)NC1C2SCC=C(N2C1=O)C(O)=O,Ceftizoxime,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,2/3,Zhu LiuZ_SIDER Rodgers,Positive,1,46.858311,0,0,3,5,6,0,5,0,38,4,10,25,10,77.990532,2.0523825,0,0,13,0,0,13,0,5,5,0,2,1.6102258,-2.6763177,-0.59280986,0.6446979,2.7267034,-2.8910089,-0.58921123,0.69407922,2.5953934,-2.3919497,-0.41208899,0.88934898,3.0081625,26.861691,5,0.18518518,5,40,5,27,3,6,0.22222222,30,0,18.137465,14.465196,7.5165076,8.3174725,11.934759,8.8806028,2.3576071,2.9831634,2,2,0.93036801,12,0,-0.82312715,-0.46340725,0.10945988,2.4865508,-1.3345546,-0.42478755,0.14520609,2.4192085,-0.5285008,-0.2390397,0.30262303,2.7754626,19.753086,8.3471403,3.9835391,16.255177,6.8098564,3.2288749,4.4278169,10,4,1,0,-0.523,-3.2391601,9.0431175,1,1,15,1,3,5,1,6.513,-6.513,2.9247663,-2.9247663,0.10518497,0.11513781,19.208147,74.721535,32.205559,35.079182,10.324173,25.899061,14.708499,12.254904,14.230966,30.64588,0,5.6825762,53.254242,7.9044313,0.64960945,0.36883646,0.19886176,0.35039058,0.63116354,0.15152881,218.34618,123.973,66.841248,117.77298,212.14616,50.931732,0.5,1,6.513,-6.513,0.10839859,0.13572854,0.25520462,0.42762697,0.32649741,0.74479538,0.57237303,0.41829798,85.77916,143.73361,109.74203,250.34,192.38554,140.59796,6,1,3,0.10839859,0.13572854,1,-0.55580002,50.90794,40.929623,89.134506,42.61879,2.7567475,57.540478,0,33.459194,0,63.997974,9.0814896,82.805412,39.309704,43.395977,11.842591,0.50074643,66.356384,38.253342,98.881096,147.21001,0.42433795,5.7548876,3.3891559,9.0021448,336.11914,412.10468,43.701679,0,0,23.425066,155.33154,66.376099,94.26059,383.409,1531,38,132,0.013067387,0.16334784,0.0,0,0,1 1517,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(COC)=C(N2C1=O)C(O)=O,Cefpodoxime,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/3,Zhu LiuZ_SIDER Rodgers,Negative,0,53.847481,0,0,3,5,7,0,5,0,45,4,11,28,12,89.923744,1.9983054,0,0,15,0,0,17,0,5,6,0,2,1.6361898,-2.6853447,-0.45926851,0.53107095,2.7352142,-2.8937585,-0.42700791,0.49567258,2.6128654,-2.4010968,-0.25202399,0.70054108,3.0171824,33.15052,7,0.23333333,5,47,5,30,4,8,0.26666668,37,0,20.421921,16.503201,9.1462641,9.8948231,13.383448,9.8377104,2.6177905,3.2247448,2,0,0.90636104,14,0,-0.82459122,-0.42262435,0.026469015,2.5884669,-1.3345553,-0.4101899,0.086407945,2.5265934,-0.5293588,-0.2119403,0.25771198,2.8698063,22.68,9.8712816,4.6944447,19.079603,8.2482147,3.9037187,5.6204519,11,4,1,1,-0.62199998,-3.3913901,10.179953,1,1,15,1,3,7,1,7.0609999,-7.0609999,3.2630661,-3.2630661,0.094385847,0.11602904,44.205803,106.73438,32.205559,35.079182,10.324173,25.899061,14.708499,2.2085397,14.230966,30.64588,0,5.6825762,53.254242,10.408187,0.68806851,0.30195618,0.17984268,0.31193149,0.69804382,0.13208881,265.3103,116.43039,69.345001,120.27674,269.15665,50.931732,0.5,1,7.0609999,-7.0609999,0.099985838,0.12519473,0.26671204,0.35320431,0.26504892,0.73328799,0.64679569,0.46823907,102.84071,136.19101,102.19942,282.74634,249.39603,180.54692,7,1,3,0.099985838,0.12519473,0.42857143,-0.53920001,50.90794,40.929623,100.1344,63.545048,2.7567475,96.109917,0,15.81601,0,63.997974,10.16339,93.805298,39.309704,43.395977,15.028167,0.50074643,48.7132,59.179604,134.26497,156.44,0.38983503,5.9068904,3.5382042,9.3283863,385.58704,471.62442,46.205437,0,0,23.425066,199.44849,66.376099,96.764343,427.46201,2096,44,146,0.017926481,0.2954748,0.0,0,0,0 1518,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCCC3)C)=C(N2C1=O)C(=O)[O-],Cefepime,1,Zhu Calibration,,,,,,,,,,,,,,,,,,,,,,1/3,Zhu LiuZ_SIDER Rodgers,Negative,0,65.853035,0,0,2,4,4,2,5,1,56,2,6,32,16,105.34274,1.8811203,0,0,19,0,0,24,0,6,5,0,2,1.3978627,-2.7368019,-0.51218092,0.45554191,2.821444,-2.9045403,-0.47366425,0.44336605,2.7625766,-2.4955423,-0.21588348,0.68701464,3.0519295,42.484966,7,0.2,5,59,5,35,4,8,0.22857143,49,0,23.043242,19.331627,11.974691,12.72325,15.237001,12.0172,4.1177902,4.7247448,2,0,0.85238558,15,0,-0.892151,-0.42334279,-0.012229763,2.8673007,-1.4900302,-0.40287495,0.082868464,2.8145733,-0.61353213,-0.18915829,0.23708136,3.1056328,25.103674,10.318048,5.1775441,21.602133,8.8338165,4.416893,5.9634151,11,3,1,1,-0.331,-3.8290901,11.955668,1,1,20,0,4,8,2,8.2340002,-8.2340002,3.708797,-3.708797,0.074238151,0.14644031,55.880856,179.87601,38.698334,35.079182,0,25.899061,0,0,14.230966,30.64588,0,5.6825762,39.687321,27.270733,0.78244954,0.25944859,0.16037196,0.21755049,0.74055141,0.057178516,354.41122,117.51747,72.640633,98.539688,335.43344,25.899061,0.46666667,0.875,8.2340002,-8.2340002,0.12752004,0.12290503,0.34080166,0.32274178,0.23290613,0.65919834,0.67725825,0.42629221,154.36642,146.18619,105.49505,298.5845,306.76474,193.08945,8,1,4,0.12752004,0.12290503,0.625,-1.2799,93.591278,34.648167,89.134506,72.552299,2.7567475,93.623238,0,15.81601,37.736813,63.997974,11.71485,125.48875,39.309704,18.01075,15.028167,0.50074643,86.450012,87.290619,131.77829,150.03999,0.3597711,6.129283,3.694335,9.7101212,452.95093,563.79413,70.835518,27.133842,0,23.425066,268.14655,66.376099,94.26059,480.57001,3029,50,174,0.040994231,0.39667961,0.2,0,0,0 1519,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(C[n+]3c4CCCc4ccc3)=C(N2C1=O)C(=O)[O-],Cefpirome,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,69.799446,0,0,2,4,4,2,11,1,57,2,6,35,19,107.14033,1.8796548,0,0,22,0,0,22,0,6,5,0,2,1.2185332,-2.6867561,-0.57720494,0.5870946,2.7345576,-2.8953385,-0.59601933,0.60033393,2.6575398,-2.4017172,-0.35176983,0.78521055,3.016886,39.638554,7,0.17948718,11,61,5,39,3,8,0.20512821,45,0,24.689505,20.356571,12.999636,14.292164,16.884249,12.831786,5.5302391,6.7828231,2,0,0.85347551,16,0,-0.82967997,-0.45429191,0.064077832,2.7942171,-1.4900181,-0.40223807,0.10080343,2.7627337,-0.55516487,-0.21739471,0.25399661,3.0449433,26.60092,11.396122,5.3065081,21.503117,9.1513453,4.2408514,5.6223555,11,3,0,2,1.419,-4.4886098,13.085366,1,1,25,0,5,7,3,7.8769999,-7.8759999,3.6894391,-3.6894391,0.074627668,0.1472086,70.173759,100.39497,38.302166,71.716972,0,25.899061,0,29.65753,14.230966,30.64588,0,5.6825762,39.687321,27.270733,0.78279048,0.32441559,0.16012062,0.21720952,0.67558444,0.0570889,355.12225,147.175,72.640633,98.539688,306.48694,25.899061,0.5,1,7.8769999,-7.8759999,0.13329948,0.1142712,0.39953828,0.38113078,0.2325411,0.60046172,0.61886919,0.36792061,181.25531,172.90453,105.49505,272.40662,280.75742,166.91158,8,1,5,0.13329948,0.1142712,0.60000002,-0.77756,95.490372,34.648167,89.134506,17.233564,8.69907,98.46286,0,68.316734,18.868406,82.437553,12.59961,127.38785,39.309704,18.01075,20.97049,0.50074643,176.25871,31.971888,98.881096,153.92,0.34185782,6.2854023,3.8088951,9.9651709,453.66193,602.93121,70.835518,27.133842,0,23.425066,270.28116,66.376099,94.26059,514.58698,3906,57,192,0.014572832,0.61463308,0.5,0,0,1 1520,s1cc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(Cn3nc(nn3)C)=C(N2C1=O)C(O)=O,Cefteram,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,59.205482,0,0,3,5,9,0,10,0,49,4,13,32,12,99.494949,2.0305092,0,0,16,0,0,17,0,9,5,0,2,1.3766981,-2.6838014,-0.51857752,0.48448887,2.735641,-2.8925629,-0.54233325,0.46302056,2.6295352,-2.4001486,-0.35464635,0.71464437,3.0173452,33.21452,7,0.2,10,52,5,35,3,8,0.22857143,37,0,22.990835,18.383806,9.6462641,10.472174,15.294932,11.004228,3.1177905,3.8020952,2,0,0.91996038,16,0,-0.82334262,-0.48374537,-0.00057979691,2.6283789,-1.3345556,-0.42828643,0.06957981,2.5769081,-0.52921581,-0.23183854,0.23140691,2.9081335,25.103674,10.726644,5.3265305,19.887831,8.4302444,4.1626358,5.2393527,14,4,1,1,-1.6900001,-2.8799701,11.341079,1,1,20,0,4,7,2,7.8530002,-7.8530002,3.3415246,-3.3415246,0.092165194,0.1007777,32.004307,92.179245,32.205559,46.269745,10.324173,25.899061,14.708499,34.115719,14.230966,49.487957,1.0995896,5.6825762,53.254242,7.9044313,0.71916425,0.39530018,0.1593864,0.28083575,0.60469985,0.12144934,301.59308,165.77548,66.841248,117.77298,253.59059,50.931732,0.5,1,7.8530002,-7.8530002,0.089901946,0.11256845,0.28993377,0.39509356,0.31403887,0.71006626,0.60490644,0.39602736,121.58838,165.68883,131.69725,297.77768,253.67723,166.08044,8,1,4,0.089901946,0.11256845,0.5625,-0.92408001,50.90794,92.450172,89.134506,42.61879,5.0846677,60.726051,0,15.81601,0,115.76357,11.25169,82.805412,90.830254,43.395977,17.356087,0.50074643,67.152779,38.253342,132.20711,190.81,0.3597711,6.129283,3.7362766,9.7065153,419.36606,521.22028,75.703262,0,0,23.425066,191.43954,78.666252,126.26217,479.50198,3081,49,172,0.0072543537,0.4397583,0.0,0,0,0 1521,s1cc(nc1N)/C(=N/OCC(O)=O)/C(=O)NC1C2SCC(C=C)=C(N2C1=O)C(O)=O,Cefixime,,,,,,,,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,3/4,Zhu Fourches LiuZ_SIDER Rodgers,Positive,1,55.075893,0,0,3,5,8,0,5,0,45,6,14,30,12,91.268906,2.028198,0,0,16,0,0,15,0,5,7,0,2,1.631691,-2.6785083,-0.58418649,0.64287722,2.7299635,-2.8915577,-0.60106552,0.63909405,2.6065083,-2.3936515,-0.39558619,0.87605053,3.0124371,30.006105,8,0.25,5,47,7,32,3,9,0.28125,35,0,21.999271,16.734871,8.9307213,10.17928,14.23929,10.145868,3.3147137,4.3400998,2,2,0.9269498,14,0,-0.82285821,-0.4766908,0.12131541,2.5608795,-1.3345573,-0.445952,0.14413682,2.5072868,-0.52853942,-0.24316289,0.31030253,2.8502533,24.638672,10.744802,5.5067639,19.737278,8.5375423,4.3503599,5.6169281,12,5,1,1,-0.373,-4.0542698,10.61438,1,1,16,0,3,8,2,8.033,-8.033,3.6264162,-3.6264162,0.084994517,0.092860594,19.208147,53.989265,32.205559,50.030476,20.648346,40.607563,14.708499,2.2085397,48.787136,30.64588,0,11.584935,60.918804,15.671971,0.59089249,0.42325741,0.21977165,0.40910751,0.57674259,0.18933585,237.075,169.81726,88.175713,164.14012,231.39786,75.964409,0.5,1,8.033,-8.033,0.087887466,0.11004606,0.26047871,0.47250932,0.35173863,0.73952132,0.52749068,0.38778266,104.50799,189.57788,141.12286,296.70712,211.63724,155.58427,7,1,3,0.087887466,0.11004606,1,-0.54479998,50.90794,48.675087,112.99673,88.930275,2.7567475,25.342184,0,33.459194,0,96.09877,10.65337,106.66763,39.309704,68.781204,15.028167,0.50074643,66.356384,66.925064,95.598022,184.50999,0.37005648,6,3.6058204,9.5354633,401.21512,489.19153,43.701679,0,0,23.425066,173.34857,81.084595,121.39443,453.45599,2560,46,156,0.035648841,0.38025442,0.1,0,0,1 1522,s1cc(nc1N)/C(=N\OC)/C(=O)NC1C2SCC(COC)=C(N2C1=O)C(OC(OC(OC(C)C)=O)C)=O,Cefpodoxime proxetil ,,,,,,,,,,,,,,,,,,I ,0,Rodgers,,,,0/1,Rodgers,Negative,0,73.481415,0,0,2,4,7,0,5,0,64,2,9,37,16,121.24041,1.8943814,0,0,21,0,0,27,0,5,9,0,2,1.6377839,-2.6863306,-0.35572207,0.39930272,2.7365916,-2.8940101,-0.30355865,0.42142239,2.6146648,-2.4026628,-0.12689146,0.58970439,3.0181248,50.788589,10,0.25641027,5,66,6,39,4,14,0.35897437,55,0,27.275291,22.343679,13.800965,14.626874,17.564989,12.869758,4.3498411,4.9567957,3,3,0.86740834,18,0,-0.82462913,-0.39046058,-0.014023675,2.7019584,-1.3345566,-0.36263281,0.066708632,2.6463451,-0.52991778,-0.14796539,0.1784907,2.9681263,31.526627,14.578512,8.0277777,26.998095,12.428266,6.8215351,9.068635,14,3,0,2,1.165,-5.1510701,13.437618,1,1,15,0,3,10,2,8.2709999,-8.2709999,4.0855126,-4.0855126,0.10011735,0.092671454,82.594276,120.17007,32.205559,46.234089,0,25.899061,35.666977,58.451572,14.230966,30.64588,0,19.249496,60.765511,2.6406472,0.72724241,0.35174018,0.15632154,0.27275759,0.64825982,0.11643605,384.53241,185.98407,82.655655,144.22169,342.77005,61.56604,0.5,1,8.2709999,-8.2709999,0.1051868,0.10687946,0.38960072,0.28274325,0.21845707,0.61039931,0.71725672,0.3919422,206.00298,149.50166,115.51007,322.75113,379.25247,207.24106,9,1,3,0.1051868,0.10687946,0.56756759,0.82700002,50.90794,50.732941,148.12921,38.159824,2.7567475,96.109917,0,15.81601,0,187.83824,13.22541,150.66718,39.309704,18.01075,30.023317,0.50074643,48.7132,68.982918,234.24301,180.97,0.31532151,6.2854023,3.92207,10.133896,528.75409,642.84027,73.339279,0,0,23.425066,296.13235,109.55434,96.764343,557.60498,4697,56,188,0.038392201,0.72104627,0.7,1,1,0 1523,s1cc(nc1N)CC(=O)NC1C2SCC(CSc3nnnn3CCN(C)C)=C(N2C1=O)C(O)=O,Cefotiam HCl,,,,,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/3,Zhu LiuZ_Pfizer Ekins,Positive,1,68.824242,0,0,3,5,9,0,10,0,57,4,13,34,16,112.08994,1.9664903,0,0,18,0,0,23,0,9,4,0,3,1.2817756,-2.6885214,-0.44595507,0.41928148,2.7358251,-2.8956616,-0.40371683,0.4213385,2.6234784,-2.4024427,-0.23161697,0.66567957,3.0204561,42.11776,10,0.27027026,10,60,4,37,5,11,0.2972973,46,0,24.405048,20.821623,11.267585,12.016144,16.240091,13.085958,3.3248971,3.8745749,2,2,0.88883275,19,0,-0.85957175,-0.41239637,0.0098604187,2.6681685,-1.3345311,-0.40618896,0.08633735,2.6431522,-0.52893835,-0.20914924,0.23986463,2.9524627,27.046019,12.029903,6.4783673,23.467266,10.391226,5.5782304,7.1721663,13,4,0,2,-1.4910001,-3.9112799,12.895238,1,1,19,0,4,10,2,7.6230001,-7.6230001,3.3436217,-3.3436217,0.092097245,0.10224114,100.96203,56.387192,32.205559,28.379631,36.440327,12.949531,14.708499,75.004921,33.991585,29.181658,0,0,53.034458,7.9044313,0.74012828,0.41383585,0.12665263,0.25987175,0.58616412,0.13321912,356.11258,199.11705,60.938889,125.03725,282.03278,64.098358,0.47368422,0.89999998,7.6230001,-7.6230001,0.092614457,0.11596484,0.29427949,0.33095884,0.26031229,0.70572054,0.66904116,0.44540823,141.59253,159.24078,125.24921,339.55731,321.90903,214.30809,10,0,4,0.092614457,0.11596484,1,-0.38683,50.90794,92.817734,77.915749,78.291931,2.7567475,91.29818,0,15.81601,0,114.6571,12.72169,71.586647,74.554703,44.089058,15.028167,0.50074643,86.021179,71.169739,161.51114,172.46001,0.34317648,6.2094536,3.9638784,9.8611469,481.14981,591.38123,68.556465,0,0,23.425066,267.82477,66.940811,119.11537,525.63898,3941,49,180,0.021283582,0.34185275,0.2,0,0,1 1524,s1cc(nc1\N=C(\N)/N)CSCC/C(=N/S(=O)(=O)N)/N,Famotidine,1,Zhu LD,1,Fourches,,,,LiuZ_PLOS_SIDER,1,0,,,moderate hepatotoxic,1,LiuZ_OBrien,0,Ekins,I ,0,Rodgers,0,1,Chen,5/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_OBrien Ekins Rodgers Chen,Positive,1,42.085896,0,0,3,5,5,0,5,0,35,4,9,20,7,70.515175,2.0147192,0,0,8,0,0,15,0,7,2,0,3,2.0540595,-2.4877212,-0.29231802,0.38661045,2.4551039,-2.6442344,-0.39385509,0.43783817,2.5836284,-2.1678958,-0.079492092,0.62726814,2.795768,28.754105,7,0.34999999,5,35,2,20,5,7,0.34999999,28,0,15.173362,12.840444,4.6986704,5.1378284,9.2598391,8.7862005,1.4957819,1.7247449,0,0,0.93853766,13,0,-0.93027216,-0.34531218,-0.0012893964,2.2578158,-1.3839537,-0.39967626,0.13337952,2.3632865,-0.48649338,-0.12112336,0.2401818,2.5892034,18.049999,8.4444447,8.8128004,17.577753,8.2115564,8.5606508,7.2170353,9,8,1,1,-0.84899998,-2.8889301,7.9097424,0,1,7,0,1,6,2,7.257,-7.257,2.1145554,-2.1145554,0.11991258,0.22102182,71.397827,4.2653861,30.40465,69.918243,0,13.698418,0,59.470417,23.274715,0,19.760618,11.365152,0,19.953358,0.86084789,0.413665,0.096808836,0.13915209,0.586335,0.042343263,278.49185,133.82426,31.31851,45.01693,189.68452,13.698418,0.46153846,0.85714287,7.257,-7.257,0.22405952,0.13476643,0.24497062,0.41484559,0.30977398,0.75502938,0.58515441,0.4452554,79.250153,134.20619,100.21461,244.25864,189.3026,144.04404,7,0,1,0.22405952,0.13476643,1,-0.50160003,129.983,69.184227,6.4022179,17.233564,2.7567475,31.965305,0,15.81601,18.868406,81.231537,8.3298397,48.171688,48.750835,0,2.7567475,130.48375,51.91798,21.460577,69.899445,175.83,0.4689956,5.321928,3.5654135,8.285758,323.50879,359.55191,51.456882,0,0,73.362587,115.38295,53.737179,124.81947,337.453,1046,20,94,0.052310932,0.098650046,0.0,0,0,1 1525,s1cc2c(N(c3c(NC2=O)cccc3)C(=O)CN2CCN(CC2)C)c1C,Telenzepine,,,,,,,,,,,,,,,,0,Ekins,,,,,,,0/1,Ekins,Negative,0,57.013447,0,0,2,3,4,0,11,0,48,1,5,26,18,79.260078,1.6512517,0,0,19,0,0,22,0,4,2,0,1,1.5468749,-2.76669,-0.5076291,0.52265066,2.6690109,-2.8947031,-0.40654075,0.57559246,2.5536523,-2.4827974,-0.30681941,0.71941048,2.9446611,34.846554,3,0.10344828,11,51,2,29,2,3,0.10344828,38,0,18.258783,15.805167,11.922285,13.112519,12.541714,9.6464787,4.7195787,6.0436769,0,0,0.75965059,11,0,-0.8571195,-0.3782931,0.024790566,2.76385,-0.99310744,-0.31452501,0.13594377,2.8097324,-0.51445895,-0.17409913,0.18353295,3.0578001,19.322235,8.1632652,3.9381688,15.606812,6.5337338,3.1315372,3.9219525,6,1,1,0,1.13,-3.54109,10.291513,0,1,22,1,4,4,0,4.5630002,-4.5630002,2.1574447,-2.1574447,0.11933973,0.14849842,116.75009,61.091835,0,28.379631,12.949531,12.949531,0,66.496178,42.925373,0,0,0,27.133842,0.13689101,0.85583532,0.3706277,0.073941916,0.14416468,0.6293723,0.070222765,315.6431,136.69228,27.270733,53.169796,232.12062,25.899061,0.45454547,0.83333331,4.5630002,-4.5630002,0.15691431,0.17751479,0.59060782,0.31635302,0.073941916,0.40939218,0.68364698,0.33545026,217.82378,116.67507,27.270733,150.98912,252.13783,123.71839,6,0,4,0.15691431,0.17751479,1,2.5343201,3.1243138,34.776947,23.862217,92.197891,28.406193,32.897186,0,86.388748,0,72.873947,10.45342,47.724434,6.2486277,3.1243138,4.5439763,26.280993,86.388748,102.71545,97.500893,55.889999,0.42228913,5.8579812,3.2275999,9.1395636,368.8129,487.69394,27.133842,0,0,5.6825762,292.07639,25.899061,32.816418,370.47699,1525,47,142,0.045004234,0.44954792,0.3,0,0,0 1526,s1ccc(C)c1\C(=C\CCN1CC(CCC1)C(O)=O)\c1sccc1C,Tiagabine,0,Zhu LD,,,-1,0,LiuR_2015,LiuZ_PLOS_SIDER,4,1,,,,,,,,,,,,,,1/3,Zhu LiuR LiuZ_SIDER,Negative,0,60.373825,0,0,2,3,3,0,10,0,50,2,5,25,21,75.657845,1.5131569,0,0,20,0,0,25,0,1,2,0,2,1.520952,-2.777746,-0.52818817,0.63160145,2.7292833,-2.8191278,-0.41678834,0.67645597,2.7266889,-2.5164647,-0.32284984,0.77176619,2.9805458,34.828175,6,0.22222222,10,52,2,27,4,6,0.22222222,40,0,17.81119,16.458908,12.706742,13.819627,12.058551,10.561484,6.5461121,7.8626084,1,1,0.7456668,11,0,-0.85514736,-0.40303975,0.080837898,2.7308853,-0.95300192,-0.273195,0.17057015,2.8155591,-0.52122784,-0.19442381,0.23116031,3.0029042,19.753086,9.2739229,5.0416665,18.32711,8.5764675,4.6511564,6.2872748,3,1,1,0,4.027,-3.6605401,10.838979,0,1,17,1,3,8,1,3.3699999,-3.3699999,1.7944598,-1.7944598,0.14708181,0.18447174,115.95776,12.796158,0,39.521236,10.324173,14.708499,0,79.00016,49.550995,28.461931,0,0,13.566921,7.7675405,0.87524158,0.47987345,0.057403881,0.12475841,0.52012652,0.06735453,325.28824,178.34755,21.334461,46.367134,193.30782,25.032671,0.45454547,0.83333331,3.3699999,-3.3699999,0.19554897,0.24035609,0.7357794,0.37364891,0.090377718,0.26422063,0.62635112,0.17384289,273.45636,138.86862,33.589367,98.199013,232.78674,64.60965,6,0,3,0.19554897,0.24035609,0.56,4.8621302,0,10.869778,23.862217,83.889534,13.498749,0,0,84.561577,56.605217,129.20741,10.55458,23.862217,3.1243138,32.981598,9.0879526,0,141.16679,63.064198,129.20741,40.540001,0.42433795,5.7548876,3.4044797,8.9967613,371.65536,503.65259,0,0,0,0,306.86011,14.708499,27.133842,375.55701,1596,35,128,0.22520123,0.15115751,0.6,1,0,0 1527,s1cccc1C(=O)c1cc2[nH]c(nc2cc1)NC(OC)=O,Nocodazole,,,,,,,,,,,0,LiuZ_Pfizer,,,,0,Ekins,,,,,,,0/2,LiuZ_Pfizer Ekins,Negative,0,40.580723,0,0,3,3,4,0,14,0,32,3,7,21,12,59.133507,1.8479221,0,0,14,0,0,11,0,3,3,0,1,1.5151452,-2.218842,-0.61953688,0.67932606,2.2591286,-2.3503313,-0.54084188,0.7606805,2.3498502,-1.9529319,-0.44233021,0.89617592,2.5908835,20.777277,3,0.13043478,15,34,2,23,2,5,0.2173913,17,0,14.819627,11.860805,7.9641018,9.2840929,10.169035,6.980689,3.1933756,4.5412416,0,0,0.83207995,12,0,-0.81420583,-0.43479648,0.10848557,2.3427188,-0.99336272,-0.3019805,0.21417877,2.4522462,-0.48232952,-0.20636065,0.29516539,2.6655672,15.879017,7.0507812,3.6734693,11.560998,5.0449638,2.5934241,2.7773724,6,2,1,0,2.3139999,-4.5647101,8.0682535,0,1,15,1,3,3,0,3.7650001,-3.766,2.0183098,-2.0183098,0.18182437,0.16044003,31.471582,47.52219,0,45.457165,15.681574,0,19.199511,40.949314,24.509808,14.230966,0,19.249496,13.703812,2.6406472,0.7433688,0.41980079,0.12961352,0.25663117,0.58019918,0.12701765,204.14102,115.28404,35.593956,70.475044,159.33202,34.881084,0.5,1,3.7650001,-3.766,0.20717132,0.15135422,0.53487098,0.51565564,0.12911505,0.46512902,0.48434436,0.336014,146.88416,141.60732,35.457066,127.7319,133.00874,92.274841,6,1,3,0.20717132,0.15135422,1,3.0337,0,47.800529,27.785418,0,28.406193,35.383869,0,108.32021,0,57.038998,7.9872899,58.724319,16.78553,16.78553,4.5439763,24.198118,104.03193,13.004248,66.661552,84.080002,0.48250595,5.523562,3.3422046,8.4609413,274.61606,362.13586,27.133842,0,0,5.6825762,172.03831,45.843361,44.181568,301.32599,994,29,110,0.30170467,0.30709642,0.0,0,0,0 1528,s1cccc1C(=O)c1ccc(cc1)[C@@H](C(O)=O)C,Suprofen,0,Zhu Calibration,1,Fourches,,,,,,,,,,,,,,,,,,,,1/4,Zhu Fourches LiuZ_SIDER Rodgers,Negative,0,37.947517,0,0,1,2,3,0,11,0,30,2,5,18,13,46.129311,1.5376437,0,0,14,0,0,12,0,0,3,0,1,1.7975345,-2.4244661,-0.61757112,0.69940877,2.4710197,-2.3830261,-0.50191402,0.79082179,2.5366378,-2.1817427,-0.46521312,0.87532288,2.7197978,17.314484,4,0.21052632,11,31,2,19,3,4,0.21052632,18,0,13.120955,10.607257,8.1188021,9.4138489,8.5922241,6.3827438,4.4314094,5.9519253,1,0,0.78439039,10,0,-0.76270777,-0.41687459,0.091294289,2.3569679,-0.87405026,-0.29080805,0.18507838,2.463892,-0.50062776,-0.22090809,0.23637286,2.6519587,14.409972,6.43787,3.5261707,11.190516,4.9190769,2.6620533,3.058167,3,1,1,0,3.086,-3.497,7.2751346,0,1,11,1,2,4,0,3.0680001,-3.069,1.458344,-1.458344,0.18294409,0.22684582,23.535469,25.592316,0,28.219137,10.324173,14.708499,0,25.140818,73.529427,14.230966,0,0,27.133842,7.7675405,0.76043838,0.59077984,0.13950387,0.23956163,0.40922016,0.10005777,190.24812,147.8026,34.901382,59.934055,102.37959,25.032671,0.5,1,3.0680001,-3.069,0.21479791,0.21179537,0.7266289,0.59482867,0.13950387,0.27337107,0.40517136,0.1338672,181.78961,148.81554,34.901382,68.39257,101.36665,33.491192,5,1,2,0.21479791,0.21179537,0.055555556,3.1672001,0,13.433075,23.862217,25.385227,31.591768,0,4.4107962,121.67512,0,64.603706,7.0244298,47.724434,0,25.385227,12.140347,0,121.67512,13.433075,64.603706,54.369999,0.52150291,5.2479277,3.152349,8.0110006,250.18219,331.86664,13.566921,0,0,0,172.61481,23.167019,40.700764,260.31299,653,25,90,0.055110201,0.019704219,0.0,0,0,0 1529,s1cccc1C(Oc1c2c(ccc1)cccc2)CCNC,Duloxetine,,,,,0,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,,,,,,,,,,,,,,4/4,Zhu Fourches LiuR LiuZ_SIDER,Positive,1,49.151066,0,0,1,2,2,0,15,0,40,1,3,21,19,57.107849,1.4276962,0,0,18,0,0,19,0,1,1,0,1,1.6009096,-2.5944734,-0.60546988,0.6798743,2.5480077,-2.6822016,-0.48880014,0.71206909,2.629246,-2.3306544,-0.45282492,0.80444551,2.8085783,25.626932,6,0.26086956,16,42,0,23,6,6,0.26086956,26,0,14.493353,12.89806,10.765066,12.372033,10.381341,8.0864916,5.4736323,7.4494896,1,1,0.70822769,10,0,-0.85376841,-0.3891643,0.08960776,2.5442338,-1.1525475,-0.2486019,0.19458726,2.7101195,-0.517205,-0.19866346,0.20433466,2.8450353,15.879017,8.0222225,4.0500002,12.981449,6.4878211,3.2482464,4.0105391,2,1,1,0,4.572,-4.85642,9.1028519,0,1,16,1,3,6,1,2.9419999,-2.9430001,1.3932621,-1.3932621,0.11373015,0.24197452,36.331627,56.017307,8.6190128,19.760618,0,0,0,59.595772,102.22383,14.230966,0,0,0,2.6406472,0.99118078,0.59679163,0.0088192141,0.0088192141,0.40320837,0,296.77914,178.69122,2.6406472,2.6406472,120.72857,0,0.5,1,2.9419999,-2.9430001,0.15635622,0.30581039,0.8243416,0.50467932,0.0088192141,0.1756584,0.49532071,0.1668392,246.82417,151.11096,2.6406472,52.595604,148.30882,49.954956,5,0,3,0.15635622,0.30581039,0.5714286,4.7263999,29.010639,0,0,18.439579,1.3584013,32.897186,0,179.7506,25.337055,36.521114,9.0290699,0,10.999887,18.01075,13.070478,5.1459289,193.47307,18.439579,64.174873,21.26,0.48250595,5.523562,3.1063778,8.51017,299.41977,419.95251,2.503756,0,0,0,275.34781,0,8.1863317,297.422,931,29,106,0.19398624,0.32273814,0.5,1,1,1 1530,s1cccc1C1OC2C(OC(OC3C4C(C(c5c3cc3OCOc3c5)c3cc(OC)c(O)c(OC)c3)C(OC4)=O)C(O)C2O)CO1,Teniposide,1,Zhu LD,0,Fourches,1,1,LiuR_2015,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,2/5,Zhu Fourches LiuR LiuZ_SIDER Rodgers,Negative,0,90.983376,0,0,2,4,12,0,17,0,78,3,15,46,29,122.15565,1.5660982,0,0,32,0,0,32,0,0,13,0,1,1.056125,-2.7585914,-0.5993067,0.59925187,2.8330281,-2.9165382,-0.5269478,0.61317593,2.8157296,-2.5528316,-0.42696738,0.7723434,3.0413511,55.464622,6,0.11320755,17,85,1,53,4,6,0.11320755,67,0,31.68914,25.585144,18.936275,20.618073,22.354906,15.76329,8.8579483,10.824064,10,10,0.83936751,18,0,-0.78698456,-0.42301509,0.075192459,3.1783166,-0.9484672,-0.39224002,0.12051298,3.2228835,-0.52777433,-0.21545604,0.14740458,3.4118354,33.161266,13.6125,5.8786807,29.203928,11.952961,5.151526,7.5885525,13,3,0,2,2.5929999,-5.0676899,15.964456,0,1,41,0,8,8,3,8.2410002,-8.2460003,4.8606539,-4.8606539,0.054853275,0.079493552,67.056862,141.44217,61.912312,63.271709,30.972517,14.708499,0,59.829838,24.509808,14.230966,0,0,13.566921,45.836426,0.80443525,0.29399362,0.11055117,0.19556473,0.70600635,0.085013561,432.25366,157.97395,59.403347,105.08437,379.36407,45.681019,0.5,1,8.2410002,-8.2460003,0.089794926,0.082464226,0.52912694,0.33076864,0.11055117,0.47087306,0.66923136,0.36032188,284.32001,177.73457,59.403347,253.01801,359.60345,193.61465,9,1,8,0.089794926,0.082464226,0.45652175,2.9439001,120.15523,7.7454643,113.26276,64.836632,19.736719,70.767738,4.4107962,121.67512,14.995152,57.494827,15.61654,78.861656,120.15523,8.8215923,90.939316,0,121.67512,72.582092,102.04543,160.83,0.28679833,6.7279205,3.9069531,10.780064,537.33801,782.32837,33.59697,0,0,0,349.85098,74.937706,74.297729,656.66101,7305,89,266,0.035630163,0.63391638,0.7,4,4,0 1531,s1cccc1CC(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(O)=O,Cephalothin,0,Zhu LD,1,Fourches,,,,,,,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,3/4,Zhu Fourches LiuZ_Pfizer Ekins,Positive,1,51.64069,0,0,2,4,5,0,5,0,42,3,8,26,14,78.96756,1.8801799,0,0,16,0,0,16,0,2,6,0,2,1.5598134,-2.6881235,-0.53149307,0.50295353,2.7364151,-2.8959417,-0.48566619,0.55065358,2.6135511,-2.4039884,-0.34306604,0.66601288,3.0183737,30.439312,6,0.21428572,5,44,5,28,3,8,0.2857143,34,0,18.84457,15.39323,9.5080719,10.438793,12.379918,9.6611652,3.9915638,4.9519253,2,2,0.8844769,14,0,-0.82492691,-0.43940553,0.081092648,2.588412,-1.1650177,-0.40793988,0.11982401,2.5424697,-0.52921295,-0.2113328,0.24647827,2.8661122,20.727041,9,4.716269,17.651941,7.6128592,3.9700286,5.168529,8,2,1,0,0.46000001,-3.62835,9.7401772,0,1,14,1,3,6,0,5.7620001,-5.7620001,2.8137696,-2.8137696,0.10945724,0.12151769,72.249451,40.54361,14.967534,28.379631,23.273705,27.65803,14.708499,2.2085397,28.694408,33.991585,0,0,54.267685,10.408187,0.62909979,0.36877781,0.18407774,0.37090018,0.63122219,0.18682246,221.03476,129.5704,64.675873,130.3161,221.78046,65.640236,0.5,1,5.7620001,-5.7620001,0.1225269,0.11367581,0.42080051,0.42501965,0.24660543,0.57919949,0.57498038,0.33259407,147.84863,149.33102,86.645027,203.50224,202.01984,116.85721,7,0,3,0.1225269,0.11367581,1,0.59227002,18.01075,29.132809,112.77785,63.545048,1.3584013,24.810728,0,51.102379,0,96.823242,9.4341497,106.44875,3.1243138,43.395977,13.62982,0,69.970787,64.16832,96.823242,113.01,0.41210872,5.8073549,3.5650451,9.0943718,351.35086,448.22424,40.700764,0,0,5.6825762,202.45061,57.819817,73.517181,396.444,1790,37,136,0.008182195,0.063638061,0.0,2,0,1 1532,s1cccc1CC(=O)NC1C2SCC(C[n+]3ccccc3)=C(N2C1=O)C(=O)[O-],Cephaloridine,0,Zhu LD,1,Fourches,,,,,,,,,,,,1,Ekins,,,,,,,2/3,Zhu Fourches Ekins,Positive,1,57.083481,0,0,1,2,2,2,11,1,45,1,3,28,18,82.181007,1.8262447,0,0,19,0,0,17,0,3,4,0,2,1.3368837,-2.6906755,-0.57319838,0.63855577,2.7342377,-2.8974602,-0.50904697,0.63989067,2.6247144,-2.404969,-0.41655222,0.76068521,3.0176015,31.596519,6,0.19354838,11,48,4,31,3,7,0.22580644,33,0,19.672998,16.371733,10.894823,12.396976,13.541714,10.610719,4.8248973,6.3745747,2,2,0.84017688,15,0,-0.82979518,-0.41469282,0.087753043,2.6498194,-1.4899932,-0.4016349,0.12581392,2.6133204,-0.55606186,-0.20687996,0.22179252,2.9173272,21.240376,9.4276857,4.6944447,17.231997,7.5857606,3.7551727,4.6684933,7,1,1,0,1.955,-3.8790901,10.910646,0,1,20,1,4,6,0,6.1430001,-6.1430001,2.9888942,-2.9888942,0.085035615,0.18171173,67.423965,51.265751,25.329527,75.063789,12.949531,12.949531,0,0,40.949314,33.991585,0,0,27.133842,27.270733,0.78547227,0.34554088,0.14533949,0.21452771,0.65445912,0.06918823,294.02393,129.34547,54.404575,80.303635,244.98209,25.899061,0.46666667,0.875,6.1430001,-6.1430001,0.17092626,0.14650822,0.46589258,0.48760498,0.20402914,0.53410745,0.51239502,0.33007827,174.39644,182.52399,76.373734,199.93114,191.80357,123.5574,8,0,4,0.17092626,0.14650822,0.5,-0.051430002,62.593185,15.105889,77.915749,17.233564,1.3584013,24.810728,0,138.46065,0,81.936806,10.19217,116.16908,3.1243138,18.01075,13.62982,0,175.76863,29.215139,63.497231,93.419998,0.39893496,5.9541965,3.6424582,9.3086023,374.32758,494.53159,54.267685,27.133842,0,5.6825762,259.30768,40.607563,59.95026,415.49399,2180,41,150,0.013195252,0.22022304,0.6,4,4,1 1533,s1cccc1CC(=O)N[C@@]1(OC)C2SCC(COC(=O)N)=C(N2C1=O)C(O)=O,Cefoxitin,,,,,,,,LiuZ_PLOS_SIDER,1,0,1,LiuZ_Pfizer,,,,1,Ekins,,,,,,,2/5,Zhu LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers,Negative,0,54.20948,0,0,3,5,6,0,5,0,45,4,10,28,13,87.24015,1.9386699,0,0,16,0,0,17,0,3,7,0,2,1.6774766,-2.6938624,-0.54036641,0.46399623,2.779125,-2.921999,-0.48475417,0.49507421,2.6222081,-2.4317801,-0.32629418,0.65123701,3.0328431,32.788521,7,0.23333333,5,47,5,30,5,9,0.30000001,37,0,20.474327,16.301477,9.4307213,10.361443,13.296567,9.9402046,3.4082305,4.2852583,2,1,0.90265375,14,0,-0.8025555,-0.47766376,0.044636637,2.6615179,-1.3703188,-0.42496917,0.11980266,2.596276,-0.53254145,-0.21988495,0.23555109,2.9278738,22.68,9.4276857,4.54179,19.168501,7.9157438,3.7955925,5.4190335,10,4,1,0,0.34599999,-3.7667999,10.178554,0,1,14,1,3,7,1,7.0999999,-7.0999999,3.4286335,-3.4286335,0.1045296,0.1012957,65.703278,49.074383,11.821573,45.617657,23.273705,12.949531,33.908009,2.2085397,28.694408,33.991585,0,13.566921,43.204517,17.059307,0.6222198,0.3640382,0.19374415,0.3777802,0.63596177,0.18403605,237.11142,138.72528,73.83075,143.96199,242.34813,70.131248,0.5,1,7.0999999,-7.0999999,0.10985915,0.11267605,0.32758927,0.41589335,0.25139487,0.67241073,0.58410662,0.42101586,124.83556,158.4859,95.799904,256.23785,222.58751,160.43794,7,0,3,0.10985915,0.11267605,0.39285713,0.098569997,50.90794,28.703981,95.933556,63.545048,1.3584013,60.194595,0,51.102379,0,87.359444,9.91959,117.44864,3.1243138,43.395977,9.647851,32.897186,69.970787,63.739491,98.881096,148.25999,0.38983503,5.9068904,3.5361001,9.3269644,381.07343,473.55701,43.204517,0,0,23.425066,202.00104,62.310829,93.763428,427.45801,2071,44,148,0.012212559,0.30511841,0.0,0,0,0 1534,s1cccc1CCN(CCC)C1CCc2c(C1)cccc2O,Rotigotine,,,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,,,,,,,0/1,LiuZ_SIDER,Negative,0,54.911823,0,0,2,3,2,0,11,0,47,1,3,22,20,64.258652,1.3672053,0,0,19,0,0,25,0,1,1,0,1,1.5232106,-2.7729216,-0.55461198,0.65722322,2.6945546,-2.8098035,-0.44298714,0.68594885,2.707494,-2.4956956,-0.39793023,0.81006616,2.9679611,31.590176,6,0.25,11,49,0,24,7,6,0.25,38,0,15.363597,14.110372,11.991199,13.07914,10.775188,9.2173624,6.7836223,8.13976,1,1,0.69235796,11,0,-0.85611069,-0.36915168,0.081100181,2.8184819,-0.95704216,-0.24817006,0.13762157,2.8871872,-0.52406818,-0.18770717,0.19810519,3.0773628,16.84375,8.203125,4.3083901,15.018139,7.2719998,3.8034286,4.9641776,2,1,1,0,4.5630002,-3.50651,9.5475225,0,1,16,1,3,7,0,2.71,-2.71,1.4164008,-1.4164008,0.15343454,0.25384948,97.380623,29.78545,0,19.760618,10.324173,0,0,73.370872,71.951897,14.230966,0,0,0,7.7675405,0.94425982,0.51551336,0.02393163,0.055740193,0.48448664,0.031808563,306.48041,167.32127,7.7675405,18.091713,157.25085,10.324173,0.45454547,0.83333331,2.71,-2.71,0.16605166,0.29889297,0.85327661,0.3439461,0.02393163,0.14672339,0.6560539,0.12279176,276.9498,111.63532,7.7675405,47.622322,212.93681,39.854782,6,0,3,0.16605166,0.29889297,1,4.2656102,25.385227,3.1243138,3.9819686,36.879158,7.7295513,56.605217,0,104.03193,37.736813,69.84713,9.3806801,0,28.509541,0,16.954948,0,198.37396,36.879158,64.603706,23.469999,0.46637034,5.5849624,3.3039775,8.6213303,324.57214,455.66168,0,0,0,0,289.39734,0,13.566921,315.48099,1112,31,112,0.25304547,0.26901129,0.1,0,0,0 1535,s1cccc1CCN1CCC(N(C(=O)CC)c2ccccc2)(CC1)COC,Sufentanil,0,Zhu Calibration,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,,,I ,0,Rodgers,,,,0/2,Zhu LiuZ_SIDER Rodgers,Negative,0,65.427788,0,0,2,3,3,0,11,0,57,0,3,27,22,83.160515,1.4589565,0,0,22,0,0,30,0,2,2,0,1,1.6265713,-2.8297365,-0.50338888,0.4651632,2.7862909,-2.9053984,-0.42864358,0.60123307,2.7343285,-2.5626571,-0.30557671,0.64092821,3.0466442,41.91021,9,0.31034482,11,59,1,29,5,9,0.31034482,47,0,19.114674,17.211325,14.275657,15.545759,13.181801,10.680929,6.840899,8.3090086,0,0,0.70261902,13,0,-0.8580929,-0.37741631,0.011428702,2.9618189,-1.0004371,-0.25300783,0.12416315,2.9809883,-0.51964146,-0.1823253,0.14800201,3.2151842,21.702734,10.683761,5.5384617,18.710785,9.1556749,4.7251577,6.34481,4,0,1,0,3.789,-3.91906,11.408865,0,1,17,1,3,10,0,3.7969999,-3.7969999,1.9796436,-1.9796436,0.11522289,0.19228213,156.75244,66.135925,0,19.760618,12.949531,0,0,50.613747,84.206795,14.230966,0,0,13.566921,2.503756,0.93102264,0.39247459,0.038197972,0.068977371,0.60752541,0.030779401,391.7005,165.12219,16.070677,29.020208,255.59853,12.949531,0.46153846,0.85714287,3.7969999,-3.7969999,0.14985515,0.21332631,0.74199957,0.33283645,0.038197972,0.25800046,0.66716355,0.21980248,312.17456,140.03119,16.070677,108.54613,280.68951,92.475456,7,0,3,0.14985515,0.21332631,1,4.2147698,3.1243138,8.3830976,34.862103,76.244995,1.3584013,54.252274,0,139.3183,56.605217,67.360451,11.2523,34.862103,3.1243138,3.1243138,1.3584013,2.7567475,214.79192,81.503777,99.987572,32.779999,0.40063059,5.8579812,3.4793739,9.2218275,420.7207,550.1701,16.070677,0,0,0,370.34665,12.949531,16.070677,386.56,1893,41,136,0.2332228,0.70260805,0.4,0,0,0 1536,s1cccc1CN(CCN(C)C)c1ncccc1,Methapyrilene,,,,,,,,,,,1,LiuZ_Pfizer,severe hepatotoxic,0,LiuZ_OBrien,1,Ekins,,,,,,,2/3,LiuZ_Pfizer LiuZ_OBrien Ekins,Positive,1,43.509068,1,0,0,1,2,0,11,0,37,0,2,18,14,53.981297,1.458954,0,0,14,0,0,19,0,3,0,0,1,1.8380609,-2.6436713,-0.52499473,0.56547922,2.5407815,-2.7391393,-0.43915176,0.65580481,2.528893,-2.3499503,-0.36795357,0.71546578,2.8327513,28.330933,6,0.31578946,11,38,0,19,7,6,0.31578946,27,0,12.794683,11.729157,9.1627722,10.225768,8.7540197,6.9655724,3.0975704,4.2247448,0,0,0.70239335,8,0,-0.86105764,-0.34560558,0.014366778,2.4919605,-0.96781802,-0.25329798,0.12203519,2.5696473,-0.51513499,-0.1811045,0.15211722,2.7798862,14.409972,7.5555553,4.8979592,12.033255,6.2377682,4.0096354,4.1700363,3,0,1,0,2.1889999,-1.83787,7.8553615,0,1,11,1,2,6,0,3.348,-3.348,1.2952003,-1.2952003,0.12149997,0.23712471,111.77291,25.592316,11.190562,19.760618,0,0,0,70.987183,40.949314,14.230966,0,5.6825762,0,0,0.98106861,0.43925643,0.018931417,0.018931417,0.56074357,0,294.48386,131.85004,5.6825762,5.6825762,168.31641,0,0.5,1,3.348,-3.348,0.16397849,0.25029868,0.65709859,0.35024995,0.018931417,0.34290138,0.64975005,0.32396996,197.23895,105.13328,5.6825762,102.92749,195.03316,97.244919,4,0,2,0.16397849,0.25029868,1,2.9777,3.1243138,19.909843,0,36.879158,1.3584013,65.794373,0,121.24629,0,52.045185,7.8365002,0,19.909843,3.1243138,1.3584013,2.3279202,139.68587,36.879158,97.07206,19.370001,0.52150291,5.2479277,2.9484785,8.0586195,300.16644,372.14618,5.6825762,0,0,0,269.7692,11.190562,5.6825762,261.39301,637,20,86,0.59280503,0.063570745,0.0,0,0,1 1537,s1cccc1C[C@H](NC(=O)CNC(=O)[C@@H]1N(C[C@H](O)C1)C(=O)[C@@H]1N(CCC1)C(=O)[C@@H](NC(=O)[C@H](N)CCCNC(N)=N)CCCNC(N)=N)C(=O)N[C@H](C(=O)N1Cc2c(C[C@@H]1C(=O)N1[C@H]3[C@@H](C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)CCCC3)cccc2)CO,Icatibant,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,197.41058,0,0,3,5,17,0,11,0,181,19,36,92,47,305.23956,1.6864064,0,0,59,0,0,89,0,19,13,0,1,1.0005463,-2.7873743,-0.56647187,0.59701377,2.8622336,-2.8611813,-0.55672383,0.58844388,2.8925536,-2.5374315,-0.40274411,0.72751939,3.1150732,119.71542,34,0.34693879,11,187,13,98,7,42,0.42857143,163,0,66.759483,52.187344,35.940216,38.086117,43.948616,32.154922,18.343792,20.239882,12,0,0.78010243,39,0,-0.85067761,-0.44362521,0.08900141,3.3551643,-1.3710816,-0.42269564,0.068296358,3.3003356,-0.53080797,-0.24117386,0.19319955,3.5915778,79.32653,39.85186,23.539593,61.895229,31.005804,18.278799,20.859907,32,22,0,3,-2.1259999,-8.3611803,33.70126,0,1,39,0,7,37,6,24.065001,-24.065001,11.25046,-11.25046,0.025081431,0.034885902,278.84875,142.82916,42.405708,213.32857,147.5183,14.708499,0,108.83284,95.116653,14.230966,0,0,172.25963,51.002228,0.6990912,0.34458572,0.1742761,0.3009088,0.65541428,0.12663271,895.59265,441.44229,223.26184,385.48865,839.63898,162.22679,0.48717949,0.94999999,24.065001,-24.065001,0.027384168,0.041138582,0.42239675,0.26492038,0.1742761,0.57760328,0.73507965,0.40332717,541.12457,339.38452,223.26184,739.95673,941.69672,516.69489,20,0,7,0.027384168,0.041138582,0.88043481,-4.1276498,326.44522,73.269051,284.91049,156.94896,12.140347,37.736813,0,216.69101,264.15768,49.717266,33.545071,238.62216,63.267708,268.89792,54.017887,131.58875,442.00919,192.33553,31.277687,516.21997,0.15881638,7.6147099,4.97576,12.759686,1281.0813,1672.2765,122.10229,0,0,98.68808,635.75134,178.299,346.02802,1304.547,58743,146,468,0.52510619,0.98342103,0.6,3,3,0 1538,s1cccc1C\C(=C/c1n(Cc2ccc(cc2)C(O)=O)c(nc1)CCCC)\C(O)=O,Eprosartan,0,Zhu LD,,,,,,LiuZ_PLOS_SIDER,0,0,,,,,,0,Ekins,,,,,,,0/4,Zhu LiuR LiuZ_SIDER Ekins,Negative,0,64.791031,0,0,4,5,5,0,16,0,54,4,9,30,21,86.682899,1.6052389,0,0,23,0,0,24,0,2,4,0,1,1.5940672,-2.5789454,-0.61402726,0.66438293,2.5416336,-2.4638481,-0.51322871,0.68711859,2.665637,-2.3356392,-0.43888736,0.8307777,2.7917757,33.732967,10,0.3125,16,56,3,32,5,10,0.3125,37,0,21.509861,17.561783,13.731687,15.518297,14.473565,10.684243,7.2640548,9.2727528,0,0,0.75550079,14,0,-0.84232253,-0.41569808,0.10566675,2.6784856,-0.87169158,-0.294144,0.15752816,2.7750604,-0.52913183,-0.22327141,0.24238902,2.9592657,24.638672,12.296376,7.2592592,19.092209,9.4390249,5.5353265,6.0070615,6,2,1,1,4.7930002,-5.11868,12.014577,0,1,17,1,3,10,1,4.8049998,-4.8049998,2.5261981,-2.5261981,0.11528627,0.12972789,77.495346,66.099327,11.190562,19.760618,20.648346,29.416998,0,56.375877,80.653206,14.230966,0,5.6825762,27.133842,15.535081,0.76800668,0.47053477,0.11397667,0.23199332,0.52946526,0.11801664,325.80591,199.61156,48.351498,98.41684,224.61121,50.065342,0.5,1,4.8049998,-4.8049998,0.14693028,0.13527575,0.71639788,0.43238756,0.11397667,0.28360215,0.56761241,0.16962546,303.91226,183.42863,48.351498,120.31048,240.79411,71.958984,7,0,3,0.14693028,0.13527575,0.60000002,5.0107398,0,34.175552,23.862217,50.770454,36.676434,40.922386,0,138.88948,55.379993,83.043282,11.71831,47.724434,18.684622,50.770454,15.999794,0,232.80267,33.134113,64.603706,92.419998,0.37005648,6,3.6191566,9.5417299,424.22275,561.90674,5.6825762,0,0,0,298.95584,40.607563,59.95026,424.521,2615,41,150,0.10228792,0.46478179,0.8,3,3,0 1539,s1cccc1[C@H]1SC[C@H](N[C@@H](CCc2ccccc2)C(OCC)=O)C(=O)N(C1)CC(O)=O,Temocapril,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,71.160202,0,0,3,4,5,0,11,0,60,3,8,32,22,100.15593,1.6692655,0,0,23,0,0,28,0,2,5,0,2,1.6559846,-2.6269467,-0.54019129,0.58693331,2.6852322,-2.832998,-0.48872966,0.60977745,2.670126,-2.3728538,-0.40249243,0.7265442,2.9719276,42.599796,10,0.29411766,11,62,3,34,6,11,0.32352942,48,0,22.924074,19.570404,14.093493,15.518297,15.473565,12.525812,6.8710093,8.473093,3,0,0.78617883,14,0,-0.82862908,-0.39006135,0.073885858,2.8567071,-1.155699,-0.33080828,0.13892744,2.8564703,-0.5196684,-0.20500627,0.19224137,3.124404,26.602076,13.777778,8.3227043,23.262289,11.993593,7.2218342,8.7187014,7,2,1,0,3.039,-4.90171,12.942831,0,1,18,0,3,12,2,6.3340001,-6.3340001,2.9943681,-2.9943681,0.093286879,0.11024232,71.41996,85.224007,21.811338,19.760618,23.273705,29.416998,0,38.358845,89.968925,33.991585,0,0,40.837654,10.271297,0.77645522,0.45964301,0.11006915,0.22354479,0.54035699,0.11347564,360.53528,213.4283,51.108952,103.79965,250.90662,52.690701,0.5,1,6.3340001,-6.3340001,0.10404168,0.14209031,0.5884102,0.42434591,0.15262596,0.41158983,0.57565409,0.25896385,273.21939,197.03862,70.869568,191.11554,267.2963,120.24596,7,0,3,0.10404168,0.14209031,1,3.0673699,18.01075,23.874025,90.550476,100.4242,4.5439763,18.868406,0,139.3183,21.644361,96.823242,12.59535,82.58654,3.1243138,43.395977,15.283869,0,177.05511,95.788689,96.823242,95.940002,0.35236704,6.0874629,3.6035221,9.7418499,464.33493,606.24628,27.133842,0,0,0,333.40958,44.870285,59.95026,476.61798,3000,48,158,0.12064861,0.84550613,0.5,2,1,1 1540,s1cccc1\C(=C\1/CCCN(C/1)C)\c1sccc1,Tipepidine,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,44.635483,0,0,1,2,1,0,10,0,35,0,1,18,17,49.434677,1.4124194,0,0,15,0,0,17,0,1,0,0,2,1.7120485,-2.718739,-0.53164059,0.55990738,2.6289606,-2.7352028,-0.38647842,0.6885342,2.6776338,-2.4364536,-0.33901876,0.74607509,2.9086928,25.124519,2,0.1,10,37,1,20,2,2,0.1,26,0,12.372033,12.189232,9.2925291,10.380469,8.8433371,8.0864182,4.3677902,5.6329932,0,0,0.74081713,7,0,-0.85514736,-0.36903948,0.033313628,2.5778065,-0.95221806,-0.24761812,0.14150193,2.6986876,-0.515742,-0.15599482,0.20372625,2.8777626,13.005,5.9698215,2.9629629,12.340882,5.646616,2.7958355,3.8713455,1,0,1,0,3.5910001,-3.3951001,8.2305422,0,1,17,1,3,4,0,2.076,-2.076,1.0997714,-1.0997714,0.14588095,0.27409062,68.642342,17.061544,0,39.521236,0,0,0,58.250721,57.388817,28.461931,0,0,0,0,1,0.5350436,0,0,0.4649564,0,269.3266,144.10147,0,0,125.22512,0,0.42857143,0.75,2.076,-2.076,0.19653179,0.39017341,0.80755007,0.47370192,0.0082002282,0.19244991,0.52629805,0.18424968,217.49472,127.58053,2.2085397,51.831879,141.74606,49.623337,4,0,3,0.19653179,0.39017341,0.6111111,4.1543899,0,3.1243138,0,40.064732,2.7168026,36.082764,0,102.20476,37.736813,62.555374,8.0328999,0,3.1243138,3.185575,5.9023776,0,139.94157,36.879158,95.45256,3.24,0.53921634,5.321928,2.7326238,8.0804682,269.3266,371.80566,0,0,0,0,257.22607,0,0,275.44,567,23,94,0.14205807,0.018348828,0.0,0,0,0 1541,s1cccc1\C=C\C1=NCCCN1C,Pyrantel,0,Zhu LD,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/2,Zhu LiuR,Negative,0,33.795101,1,1,0,0,1,0,5,0,28,0,1,14,11,41.249222,1.4731865,0,0,11,0,0,14,0,2,0,0,1,1.6865679,-2.6339543,-0.54888201,0.53630227,2.5600979,-2.6872382,-0.46992713,0.57860047,2.5374804,-2.3508413,-0.34221956,0.72866952,2.8356342,20.884897,2,0.13333334,5,29,2,15,2,2,0.13333334,22,0,9.8031187,9.127244,7.0080719,7.8115549,6.8601732,5.7123876,2.8660254,3.7247448,0,0,0.71921784,8,0,-0.86977857,-0.37964982,0.031144233,2.3302624,-0.95861572,-0.24798746,0.11965558,2.393708,-0.51191491,-0.18786411,0.19313811,2.627157,10.515555,5.1855955,2.994329,8.8370142,4.2947106,2.4522979,2.710887,2,0,1,0,2.1210001,-2.1828899,6.1627946,0,1,12,1,2,3,0,2.22,-2.22,1.0511128,-1.0511128,0.15217005,0.34168547,83.746429,25.592316,11.190562,19.760618,0,0,0,20.956217,40.949314,14.230966,0,0,5.6825762,0,0.97441536,0.36837351,0.025584629,0.025584629,0.63162649,0,216.42642,81.819069,5.6825762,5.6825762,140.28992,0,0.5,1,2.22,-2.22,0.21891892,0.35495496,0.70061332,0.41816577,0.025584629,0.29938668,0.58183426,0.27380207,155.61252,92.87838,5.6825762,66.496475,129.23062,60.8139,4,0,2,0.21891892,0.35495496,1,2.4953001,0,5.4522343,0,36.879158,1.3584013,49.682716,0,68.745567,36.511589,31.277687,6.2902002,0,19.909843,0,1.3584013,0,87.613968,56.850262,64.174873,15.6,0.61744827,4.9068904,2.8457713,7.277719,222.10899,286.85745,5.6825762,0,0,0,195.27072,11.190562,5.6825762,206.313,330,15,68,0.20878418,0.074691266,0.0,0,0,0 1542,s1ccnc1NC(=O)C=1N(S(=O)(=O)c2c(cccc2)C=1O)C,Sudoxicam,,,,,1,1,LiuR_2015,,,,,,,,,1,Ekins,,,,,,,2/2,LiuR Ekins,Positive,1,42.522724,0,0,2,3,5,0,11,0,33,2,7,22,12,65.550652,1.9863834,0,0,13,0,0,11,0,3,4,0,2,1.7706863,-2.4907167,-0.53380716,0.63986856,2.5188906,-2.5805724,-0.47259605,0.72181702,2.4859126,-2.1651103,-0.36907086,0.81301302,2.8604269,25.699278,2,0.083333336,11,35,2,24,2,3,0.125,22,0,15.905413,12.979977,7.4641018,8.7067423,10.425557,8.4706144,2.9106836,4.1498299,0,0,0.90050536,10,0,-0.80286354,-0.4290694,0.090432987,2.5096276,-0.99772096,-0.44682482,0.17081089,2.5327492,-0.48328045,-0.19244622,0.2287129,2.8074446,16.84375,6.4814816,3.04,14.072742,5.365962,2.5001647,3.4324455,7,2,1,0,0.764,-3.1340899,8.3168707,0,1,16,1,3,2,0,4.9390001,-4.9400001,2.0686753,-2.0686753,0.14119731,0.17355305,51.902584,53.917011,2.2085397,28.379631,10.324173,17.134132,0,35.493591,38.740772,0,0,32.016521,19.249496,7.9044313,0.70858645,0.44876516,0.19904557,0.29141352,0.55123484,0.092367955,210.64214,133.40482,59.170452,86.628754,163.86607,27.458305,0.5,1,4.9390001,-4.9400001,0.29297429,0.13866396,0.51467282,0.49236658,0.19904557,0.48532718,0.50763345,0.28628162,152.99725,146.36626,59.170452,144.27364,150.90463,85.103188,5,0,3,0.29297429,0.13866396,1,1.6425,0,89.745316,30.502958,25.385227,3.185575,37.20467,0,108.84653,0,31.778435,8.1683302,72.033905,18.30409,26.935961,5.9423227,23.754925,103.6031,5.2587838,70.81562,99.599998,0.46637034,5.5849624,3.0662513,8.6484404,297.2709,374.65628,51.266022,0,0,5.6825762,176.52933,36.221764,70.515518,337.38,970,39,120,0.030712437,0.10919946,0.0,1,0,1 1543,s1ccnc1NS(=O)(=O)c1ccc(N)cc1,Sulfathiazole,,,,,,,,,,,,,,,,,,,,,1,1,Chen,1/1,Chen,Positive,1,32.545135,1,0,0,1,3,0,11,0,25,2,5,16,9,50.282867,2.0113146,0,0,9,0,0,9,0,3,2,0,2,1.8591998,-2.3076279,-0.62337828,0.72024971,2.4200051,-2.4271312,-0.53807992,0.80591482,2.4019685,-1.9737382,-0.49986199,0.85431087,2.7686341,19.914864,3,0.17647059,11,26,0,17,3,3,0.17647059,15,0,11.596012,9.754652,4.9641018,5.9746914,7.5773168,6.7194057,2.1547005,3.1329932,0,0,0.89963955,9,0,-0.90091735,-0.3762739,0.093038157,2.2558458,-1.3342885,-0.39145926,0.16445385,2.3302343,-0.40679166,-0.20139489,0.24614671,2.5636992,12.456747,5.1041665,3.25,10.870436,4.4109178,2.7880661,2.9967875,5,3,1,0,0.96399999,-2.23897,6.4476399,1,1,11,1,2,2,0,4.2680001,-4.2680001,1.4308296,-1.4308296,0.20931831,0.31533533,35.474747,29.945944,17.238026,29.866226,0,4.1846013,0,37.676434,16.745916,48.777012,0,0,0,12.333695,0.92887479,0.4974671,0.053106949,0.07112518,0.5025329,0.018018233,215.7243,115.53305,12.333695,16.518297,116.70954,4.1846013,0.44444445,0.80000001,4.2680001,-4.2680001,0.33903468,0.21087161,0.5866003,0.57730812,0.20185678,0.41339967,0.42269185,0.2115429,136.23358,134.07555,46.879742,96.00901,98.167053,49.129272,5,0,2,0.33903468,0.21087161,1,1.5261,32.897186,81.362213,6.6407428,0,0,1.5507339,0,103.6031,0,34.535183,6.3776898,48.171688,16.78553,1.5507339,0,19.662491,136.50029,0,37.91843,85.080002,0.56510133,5.0874629,2.9261055,7.6877379,232.2426,283.80478,37.6991,0,0,25.817696,131.96281,23.272232,63.516796,255.32201,448,20,82,0.074247129,0.020187492,0.0,0,0,1 1544,s1cncc1COC(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)C(NC(=O)N(Cc1nc(sc1)C(C)C)C)C(C)C)Cc1ccccc1,Ritonavir,,,,,1,1,LiuR_2015,LiuZ_PLOS_SIDER,3,1,1,LiuZ_Pfizer,,,,1,Ekins,,,,1,1,Chen,8/8,Zhu Fourches LiuR LiuZ_SIDER LiuZ_Pfizer Ekins Rodgers Chen,Positive,1,113.53606,0,0,4,6,6,0,22,0,98,4,10,50,36,158.29417,1.6152467,0,0,37,0,0,48,0,6,5,0,2,1.3874168,-2.7144141,-0.51930356,0.5806976,2.707427,-2.8710985,-0.46021175,0.67699885,2.636477,-2.4653656,-0.39122003,0.73829281,2.9509759,68.423935,18,0.33962265,22,101,3,53,7,22,0.41509435,76,0,36.045029,30.876526,23.50519,25.810825,23.977274,18.568356,10.999342,13.358211,4,4,0.74469215,22,0,-0.83729672,-0.38844505,0.062127329,3.0360904,-1.1654736,-0.29156563,0.13883604,3.0260117,-0.53113741,-0.20909584,0.19305076,3.2793894,42.737629,22.395555,14.987959,34.812023,18.162325,12.118054,12.645346,11,4,0,3,5.0040002,-6.2857499,20.322235,0,1,22,0,4,17,4,8.9980001,-8.9980001,4.4528098,-4.4528098,0.081129946,0.087513678,147.93399,125.76762,3.1459606,65.378273,23.273705,0,36.640053,57.91861,215.95532,0,0,27.133842,27.435829,8.1782131,0.8339631,0.45565701,0.084936604,0.16603689,0.54434299,0.081100278,616.09979,336.6218,62.747883,122.66164,402.13959,59.913757,0.5,1,8.9980001,-8.9980001,0.086685933,0.081129141,0.68465358,0.33522433,0.084936604,0.31534642,0.66477567,0.23040983,505.79562,247.6508,62.747883,232.96577,491.1106,170.2179,11,0,4,0.086685933,0.081129141,0.74000001,6.4379401,79.41748,54.10075,53.276661,0,15.826669,70.633995,4.4107962,224.8494,18.868406,282.94971,19.73069,82.58654,62.080601,58.443047,34.241222,0,320.82043,17.405376,228.75662,145.78,0.25318992,6.7279205,4.202127,11.0307,738.76141,968.13159,52.065914,0,0,17.047728,556.23364,52.093342,82.680565,720.95996,10769,69,248,0.63211077,0.88162988,0.5,4,4,1 1545,s1cncc1COC(=O)NC(Cc1ccccc1)CCC(NC(=O)C(NC(=O)N(Cc1nc(sc1)C(C)C)C)CCN1CCOCC1)Cc1ccccc1,Cobicistat,,,,,-1,0,LiuR_2015,,,,,,,,,,,,,,,,,0/1,LiuR,Negative,0,123.25003,0,0,3,5,7,0,22,0,107,3,10,54,39,171.61894,1.6039153,0,0,40,0,0,53,0,7,5,0,2,1.2178657,-2.7421203,-0.50957775,0.57675266,2.6938927,-2.8702865,-0.44186011,0.67738211,2.6713803,-2.4762328,-0.38800803,0.72348011,2.9501915,77.785973,20,0.34482759,22,111,3,58,7,24,0.41379312,86,0,38.124535,33.079823,25.300236,27.605873,26.21155,20.423073,11.586224,13.945091,3,3,0.74080354,22,0,-0.84976739,-0.3804718,0.060480632,3.0742972,-1.1651171,-0.27969447,0.13924529,3.0703149,-0.52682871,-0.20587,0.18137321,3.3184628,45.090961,24.811634,16.653061,37.31694,20.457363,13.695272,14.137152,12,3,0,3,4.5910001,-6.35045,21.902916,0,1,28,0,5,21,5,9.6879997,-9.6879997,4.6729531,-4.6729531,0.077291489,0.080728933,203.45309,160.41547,3.1459606,65.378273,12.949531,0,36.640053,75.321236,178.45996,0,0,27.133842,27.435829,2.9144292,0.86501861,0.39239359,0.072466776,0.13498141,0.60760641,0.062514633,686.17401,311.26529,57.4841,107.07368,481.98236,49.589584,0.5,1,9.6879997,-9.6879997,0.080511972,0.08360859,0.64455938,0.30556285,0.072466776,0.35544062,0.69443715,0.28297386,511.29523,242.38702,57.4841,281.95245,550.86066,224.46835,11,0,5,0.080511972,0.08360859,0.62962961,6.5334401,54.032253,57.225063,57.807899,97.171249,11.415873,70.633995,4.4107962,224.8494,56.605217,216.29767,21.295509,93.586426,39.819687,54.032253,27.772575,0,358.55725,114.57663,162.1046,138.02,0.24128498,6.8579812,4.2102432,11.270844,793.24768,1047.5652,54.569672,0,0,17.047728,623.38214,52.093342,71.617401,776.03998,13166,72,268,0.64334321,0.94084275,0.5,4,4,0 1546,s1nc(N2CCN(CC2)CCCCN2C(=O)[C@@H]3[C@H](CCCC3)C2=O)c2c1cccc2,Perospirone,0,Zhu LD,,,,,,,,,,,,,,,,,,,,,,0/1,Zhu,Negative,0,69.387787,0,0,3,4,4,0,9,0,60,0,4,30,20,93.164795,1.5527465,0,0,23,0,0,30,0,4,2,0,1,1.0077797,-2.7727935,-0.55503738,0.63240182,2.8205798,-2.8838148,-0.45743471,0.70201606,2.8585939,-2.5083272,-0.38204205,0.7804727,3.0604668,44.252209,6,0.17647059,10,64,2,34,5,6,0.17647059,52,0,20.501425,18.279478,14.449383,15.355161,14.720346,12.164667,7.8045306,8.7996597,2,0,0.74054205,17,0,-0.85392553,-0.40031862,0.075495631,2.9005787,-0.98716074,-0.34724763,0.13512765,2.9120607,-0.52671051,-0.18891346,0.18798785,3.1439927,21.82526,9.8680553,4.5778546,18.604397,8.3631563,3.863826,5.1863828,6,0,1,0,3.3399999,-4.3204598,12.046413,0,1,26,1,5,9,1,4.3010001,-4.3010001,2.215975,-2.215975,0.11397494,0.13532528,179.07021,17.061544,11.190562,0,25.899061,23.353428,0,52.182178,66.422241,0,0,0,35.209049,0,0.79419112,0.37479988,0.085794479,0.20580885,0.62520015,0.12001437,325.92673,153.81348,35.209049,84.46154,256.5748,49.252491,0.47058824,0.8888889,4.3010001,-4.3010001,0.13229482,0.19088584,0.63095284,0.2052414,0.085794479,0.36904716,0.79475862,0.28325269,258.93564,84.228661,35.209049,151.45262,326.15961,116.24358,9,0,5,0.13229482,0.19088584,1,3.3736999,3.1243138,31.742216,47.724434,110.63747,8.8215923,0,0,73.891495,113.21043,33.379883,11.9675,47.724434,21.224649,11.945906,0,5.6466751,183.78317,121.15504,31.051962,56.75,0.38632196,6.0874629,3.8989027,9.4612455,410.38828,576.04425,35.209049,0,0,0,290.6922,60.44305,35.209049,426.58499,2982,49,164,0.16270681,0.87845147,0.8,2,1,0 1547,s1nc(nc1N)/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(C[n+]3c4n(N=CC=C4)cc3)=C(N2C1=O)C(=O)[O-],Cefozopran,1,Zhu LD,,,,,,,,,,,,,,,,,,,,,,1/1,Zhu,Positive,1,64.485481,0,0,2,4,6,2,10,2,52,2,8,35,12,104.08641,2.0016618,0,0,19,0,0,17,0,9,5,0,2,1.2116821,-2.6884382,-0.60771382,0.56691945,2.731499,-2.8952508,-0.61614531,0.58182186,2.6238914,-2.4010291,-0.39418477,0.7565043,3.0164399,37.472519,7,0.17948718,10,56,7,39,3,8,0.20512821,39,0,24.689505,19.654242,10.955666,12.3006,16.884249,11.923565,3.6177905,4.7247448,2,0,0.90270293,17,0,-0.8299377,-0.49928102,0.061624434,2.6966836,-1.4900078,-0.45433596,0.12009535,2.6390824,-0.55788183,-0.21297547,0.27419791,2.9643409,26.60092,11.396122,5.3065081,20.490562,8.7067366,4.03021,5.097312,14,3,0,2,0.27500001,-4.5164099,12.468972,1,1,25,0,5,7,3,9.283,-9.283,3.9975004,-3.9975004,0.077516176,0.13586447,33.671589,118.97211,63.975021,43.255043,0,49.252491,11.190562,12.254904,9.4210396,30.64588,0,5.6825762,47.762527,27.270733,0.68863463,0.29345173,0.17804134,0.31136537,0.70654827,0.13332404,312.19559,133.03766,80.715836,141.15889,320.3168,60.44305,0.47058824,0.8888889,9.283,-9.283,0.11310998,0.096951418,0.32594809,0.34013265,0.27129167,0.67405194,0.65986735,0.40276024,147.77002,154.20065,122.99129,305.58444,299.15381,182.59315,9,1,5,0.11310998,0.096951418,0.60000002,-2.2090001,95.490372,51.400761,106.34887,17.233564,4.6558404,77.389061,0,52.071899,17.643185,82.21183,12.26801,127.38785,72.725304,18.01075,16.927259,0.50074643,103.40866,49.61507,115.86973,184.10001,0.34185782,6.2854023,3.8326259,9.9627495,453.35446,571.1015,88.331764,27.133842,0,23.425066,190.00237,132.41016,111.75684,515.53497,3932,57,192,0.039540127,0.63097727,0.1,0,0,1