Troglitazone_Rediscovery/positive.csv

smiles,score
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8541666666666666
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1.0
Cc1c(C)c2c(c(C)c1OCCO)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.81
Cc1c(O)cc2c(c1C)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2,0.7708333333333334
Cc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8695652173913043
CCCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1,0.8163265306122449
Cc1c(C)c2c(c(C)c1O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8777777777777778
CCN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)CC1(C)CCc2c(C)c(O)c(C)c(C)c2O1,0.7884615384615384
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,1.0
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1.0
COc1c(O)c(C)c2c(c1OC)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2,0.78
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3C(=O)NC(=O)S3=O)cc1)O2,0.7755102040816326
Cc1c(C)c2c(c(C)c1O)CCC(C)(CNCCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8282828282828283
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3C(=O)NC(=O)S3=S=O)cc1)O2,0.7524752475247525
Cc1c(C)c2c(c(C)c1O)OCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7916666666666666
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(CC3SC(=S)NC3=O)cc1)O2,0.7676767676767676
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(Cc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.8172043010752689
Cc1c(C)c2c(c(C)c1O)/C(=N/O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7524752475247525
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)CC3=O)cc1)O2,0.8105263157894737
CCCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7547169811320755
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,1.0
CCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1,0.8421052631578947
Cc1c(C)c2c(c(C)c1O)C(=NO)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7524752475247525
Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCC[C@H]1COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7592592592592593
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(Cc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,0.8172043010752689
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(C)C3=O)cc1)O2,0.7938144329896907
Cc1c(C)c2c(c(C)c1O)COC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)C2,0.7731958762886598
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8817204301075269
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3CC(=O)NC3=O)cc1)O2,0.7916666666666666
Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.801980198019802
Cc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2,0.8247422680412371
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,1.0
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CCC3SC(=O)NC3=O)cc1)O2,0.8817204301075269
Cc1c(C)c2c(c(C)c1OC(C)(C)C(=O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7641509433962265
Cc1cc(C)c2c(c1C)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2,0.7894736842105263
Cc1c(C)c2c(c(C)c1O)CCC(C)(OCc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7551020408163265
CCN1C(=O)SC(Cc2ccc(OCC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)cc2)C1=O,0.77
COCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7547169811320755
Cc1c(C)c2c(c(C)c1O)CCC(COc1ccc(CC3SC(=O)NC3=O)cc1)(CC(C)C)O2,0.8
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,1.0
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,1.0
Cc1c(C)c2c(c(C)c1O)C(O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7755102040816326
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,1.0
Cc1c(C)c2c(c(C)c1O)C(=O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7755102040816326
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(Cc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.8172043010752689
CCCCCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1,0.7692307692307693
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3NC(=O)SC3=O)cc1)O2,0.7916666666666666
Cc1c(C)c2c(c(C)c1O)CCC(COc1ccc(CC3SC(=O)NC3=O)cc1)(C(C)(C)C)O2,0.8080808080808081
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(Cc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)O2,0.8172043010752689
Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCC[C@@H]1COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7592592592592593
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1.0
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3O)cc1)O2,0.7551020408163265
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(N)=NC3=O)cc1)O2,0.7731958762886598
Cc1c(O)c2c(c3c1CCC(C)(COc1ccc(CC4SC(=O)NC4=O)cc1)O3)OCO2,0.7524752475247525
COc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8421052631578947
Cc1c(C)c2c(c(C)c1O)/C(=N\O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7524752475247525
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccccc1CC1SC(=O)NC1=O)O2,0.7551020408163265
CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8163265306122449
CSCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7547169811320755
[2H][C@]1(Cc2ccc(OCC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)cc2)SC(=O)NC1=O,0.8709677419354839
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(O)NC3=O)cc1)O2,0.7731958762886598
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)N(C(C)C)C3=O)cc1)O2,0.7549019607843137
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)C2,0.7731958762886598
Cc1cc2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7708333333333334
[2H][C@@]1(Cc2ccc(OCC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)cc2)SC(=O)NC1=O,0.8709677419354839
C=C1NC(=O)C(Cc2ccc(OCC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)cc2)S1,0.8695652173913043
Cc1c(C)c2c(c(C)c1ON=C(N)N)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2,0.7766990291262136
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(CC3SC(=N)NC3=O)cc1)O2,0.7676767676767676
Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.801980198019802
CCC1(CCOc2ccc(CC3SC(=O)NC3=O)cc2)CCc2c(C)c(O)c(C)c(C)c2O1,0.78
Cc1c(C)c2c(c(C)c1OS(=O)(=O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.801980198019802
Cc1c(C)c2c(c(C)c1O)CCC(C)(CN1CCCC1COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7592592592592593
Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7941176470588235
CCOC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7547169811320755
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cn1)O2,0.7916666666666666
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=N)NC3=O)cc1)O2,0.8695652173913043
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=S)NC3=O)cc1)O2,0.8695652173913043
CCOC(=O)c1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7766990291262136
Cc1c(C)c2c(c(C)c1O)CC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CO2,0.7731958762886598
Cc1c(C)c2c(c(C)c1N)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8695652173913043
Cc1c(C)c2c(c(C)c1O)CCC(C)(CN(C)CCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.8118811881188119
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCN(C)CCOc1ccc(CC3SC(=O)NC3=O)cc1)O2,0.7884615384615384