smiles,score
CN(C)CC/C=C1\c2ccccc2Sc2ccc(N3CCCCC3)cc21,0.5333333333333333
FC(F)(F)c1ccc2c(c1)C(=CCCN1CCNCC1)c1ccccc1S2,0.5233644859813084
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(CF)cc32)CC1,0.5754716981132075
[2H]/C(CCN1C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C1([2H])[2H])=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])cc21,0.5074626865671642
CN1CCN(Cc2ccccc2-c2cc(S(=O)(=O)N(C)C)ccc2N(C)C)CC1,0.6019417475728155
COc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1S2,0.7311827956989247
Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccccc1OCN1CCN(C)CC1,0.6138613861386139
O=C(O)CCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5636363636363636
CN1CCN(Cc2ccccc2-c2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1,0.6326530612244898
CN1CCN(CCC=C2c3ccccc3CCc3ccc(Br)cc32)CC1,0.5333333333333333
CN1CCN(C2=Cc3ccccc3Oc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5327102803738317
OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc([18F])cc32)CC1,0.5922330097087378
CN1CCC(=C2c3ccccc3N(C)c3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5092592592592593
CC=CCc1ccc(S(=O)(=O)N(C)C)cc1-c1ccccc1CN1CCN(C)CC1,0.6095238095238096
CC(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,0.5454545454545454
[2H]/C(=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)C([2H])([2H])C([2H])([2H])N1CCN(C([2H])([2H])[2H])CC1,0.6696428571428571
C(CCN1CCCC1)=C1c2ccccc2Sc2ccccc21,0.5252525252525253
CN(C)CC/C=C1\c2ccccc2Sc2ccc(I)cc21,0.5104166666666666
CN1CCN(CCCN2c3ccccc3Sc3cc(S(=O)(=O)N(C)C)ccc32)CC1,0.6504854368932039
CS(=O)(=O)SCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5877192982456141
CC(=O)c1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2,0.5151515151515151
CN(C)CC/C=C1/c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,0.6702127659574468
CN1CCN1CCCN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,0.5185185185185185
CN(C)CCC=C1c2ccccc2N(C)c2ccc(S(=O)(=O)N(C)C)cc21,0.5142857142857142
CC=Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccccc1CN1CCN(C)CC1,0.6116504854368932
FCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5545454545454546
OCCC1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5185185185185185
FC(F)(F)c1ccc2c(c1)/C(=C\CCN1CCN(CCBr)CC1)c1ccccc1S2,0.5545454545454546
OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5922330097087378
OCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5700934579439252
CN1CCN(C2=Cc3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.6565656565656566
CCC(=O)c1ccc2c(c1)/C(=C\CCN1CCOCC1)c1ccccc1S2,0.5471698113207547
CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5779816513761468
CC(=O)c1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1S2,0.5151515151515151
[2H]C([2H])([2H])N(C([2H])([2H])[2H])S(=O)(=O)c1ccc2c(c1)/C(=C\CCN1C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C1([2H])[2H])c1ccccc1S2,0.5625
CC(=O)OCCN1CCN(CCC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5350877192982456
Cc1ccc2c(c1)/C(=C\CCN1CCN(CCO)CC1)c1ccccc1S2,0.6078431372549019
CN1CCN(CCCc2cc(S(=O)(=O)N(C)C)cc3c2Nc2ccccc2S3)CC1,0.5887850467289719
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5545454545454546
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Br)cc21,0.5104166666666666
CC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5779816513761468
[2H]C([2H])([2H])N1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])cc32)CC1,0.7207207207207207
CN(C)CC/C=C1/c2ccccc2Sc2ccc(I)cc21,0.5104166666666666
OCCN1CCN(CCC=C2c3ccccc3Sc3ccccc32)CC1,0.5428571428571428
CN(C)CC/C=C1\c2ccccc2Sc2ccc(C3CC3)cc21,0.51
NCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5545454545454546
CN1CCN(CCC=C2c3ccccc3CCc3ccccc32)CC1,0.5142857142857142
CC=CCCN1CCN(c2ccccc2-c2cc(S(=O)(=O)N(C)C)ccc2C)CC1,0.5943396226415094
[2H]c1c([2H])c([2H])c2c(c1[2H])Sc1c([2H])c([2H])c(S(=O)(=O)N(C)C)c([2H])c1/C2=C\CCN1CCN(C)CC1,0.559322033898305
CN1CCN(Cc2ccccc2-c2cc(S(=O)(=O)N(C)C)ccc2C=CCl)CC1,0.6116504854368932
CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0.7362637362637363
Cc1ccc2c(c1)C(=CCCN1CCN(CCO)CC1)c1ccccc1S2,0.6078431372549019
CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.7362637362637363
OCCOCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5126050420168067
CN1CCN(CC(=O)N(C)CCC=C2c3ccccc3CSc3ccccc32)CC1,0.5087719298245614
CN1CCN(Cc2ccccc2CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1,0.5089285714285714
CN1CCN(CCc2ccccc2-c2cc(S(=O)(=O)N(C)C)ccc2N(C)C)CC1,0.6310679611650486
FC(F)(F)c1ccc2c(c1)/C(=C/CCN1CCN(CCBr)CC1)c1ccccc1S2,0.5545454545454546
CN1CCN(C/C=C2\c3ccccc3CSc3ccc(Cl)cc32)CC1,0.5047619047619047
[2H]C([2H])(O)C([2H])([2H])N1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5495495495495496
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc([18F])cc32)CC1,0.5922330097087378
COc1ccc2c(c1)Sc1ccccc1/C2=C/CCN1CCN(C)CC1,0.6770833333333334
COS(=O)(=S)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5603448275862069
[2H]C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])cc32)C([2H])([2H])C1([2H])[2H],0.5220588235294118
CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,0.5104166666666666
C=CC=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,0.6021505376344086
[2H]C([2H])(O)C([2H])([2H])N1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5169491525423728
COc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1S2,0.5102040816326531
CCN1CCN(C2=Nc3ccccc3Oc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5045045045045045
CN1CCN(CC/C=C2\c3ccccc3CN(C)c3ccccc32)CC1,0.5188679245283019
COc1ccc2c(c1)/C(=C\CCN1CCN(CCO)CC1)c1ccccc1S2,0.5904761904761905
OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(CF)cc32)CC1,0.5754716981132075
C/C(=C1/c2ccccc2Sc2ccc(S(N)(=O)=O)cc21)C(C)CN1CCN(C)CC1,0.6095238095238096
CNC(=O)CCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5779816513761468
CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5779816513761468
Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccccc1N1C=C(CCN2CCN(C)CC2)CC1,0.5892857142857143
CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5431034482758621
OCCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5754716981132075
CC(O)N1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.6138613861386139
CC(=O)NCCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5206611570247934
CN(C)CC/C=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,0.6702127659574468
CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCNCC1)c1ccccc1S2,0.5272727272727272
C=C1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,0.5714285714285714
COc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1S2,0.5102040816326531
CN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.7362637362637363
C(CCN1CCCCC1)=C1c2ccccc2Sc2ccccc21,0.5098039215686274
COC(=O)CCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5779816513761468
CN(C)S(=O)(=O)c1ccc2c(c1)CC(N1CCN(CCN3CCOC3=O)CC1)c1ccccc1S2,0.5163934426229508
CN1CCN(CCC=C2c3ccccc3OCOc3cc(Cl)ccc32)CC1,0.5185185185185185
CN(C)S(=O)(=O)c1ccc2c(c1)Sc1ccccc1/C2=C\CCN1CCNCC1,0.7142857142857143
CN(C)CC/C=C1/c2ccccc2Sc2ccc(N3CCCCC3)cc21,0.5333333333333333
Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccccc1CCN1CCN(C)CC1,0.6632653061224489
CN(C)S(=O)(=O)c1ccc2c(c1)CC(=O)c1ccccc1S2,0.5208333333333334
FC(F)(F)c1ccc2c(c1)/C(=C/CCN1CCNCC1)c1ccccc1S2,0.5233644859813084
CN(C)Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccccc1CN1CCN(C)CC1,0.6
CN1CCN(CCCC2c3ccccc3Sc3ccc(S(N)(=O)=O)cc32)CC1,0.5420560747663551
CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)Cc1ccccc1S2,0.5208333333333334
CN(C)CC/C=C1/c2ccccc2Sc2ccc(C3CC3)cc21,0.51
CS(=O)(=O)SCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5877192982456141
O=C(O)CCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5636363636363636
CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.6836734693877551
COc1ccc2c(c1)Sc1ccccc1/C2=C/CCN1CCN(CCO)CC1,0.5462962962962963
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5922330097087378
OCCN1CCN(C/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5480769230769231
CN(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5338983050847458
[2H]/C(=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)C([2H])([2H])C([2H])([2H])N1C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C1([2H])[2H],0.53125
OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(F)cc32)CC1,0.5922330097087378
CN1CCN(C2Cc3ccc(F)cc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.509090909090909
CN1CCN(CC=C2c3ccccc3CSc3ccc(Cl)cc32)CC1,0.5047619047619047
[2H]C([2H])(O)C([2H])([2H])N1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5495495495495496
[2H]C([2H])([2H])N1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5945945945945946
CN1CCN(C2=Nc3ccccc3S(=O)c3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5229357798165137
CN(C)CCC=C1c2ccccc2Sc2ccc(N3CCCCC3)cc21,0.5333333333333333
Cc1ccc2c(c1)C(=CCCN1CCN(C)CC1)c1ccccc1OCO2,0.5327102803738317
CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,0.5104166666666666
Clc1ccc2c(c1)C(=CCCN1CCOCC1)c1ccccc1S2,0.56
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)c(O)c32)CC1,0.5779816513761468
[2H]C([2H])(O)C([2H])([2H])N1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5495495495495496
CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCCCC1)c1ccccc1S2,0.5272727272727272
[2H]C1([2H])N(C)C([2H])([2H])C([2H])([2H])N(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)C1([2H])[2H],0.6756756756756757
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.6666666666666666
CCC(=O)c1ccc2c(c1)/C(=C\CCN1CCN(C)CC1)c1ccccc1S2,0.711340206185567
OCCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5754716981132075
[2H]C([2H])([2H])N1CCN(C([2H])([2H])C/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C([2H])([2H])[2H])cc32)CC1,0.6936936936936937
CN(C)CCC=C1c2ccccc2Sc2ccc(N3CCOCC3)cc21,0.5333333333333333
[2H]/C(=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])cc21)C([2H])([2H])C([2H])([2H])N1CCN(C([2H])([2H])[2H])CC1,0.5581395348837209
CN(C)CC/C=C1/c2ccccc2Sc2ccc(F)cc21,0.5104166666666666
C/C(N)=C1/c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,0.5578947368421052
C/C=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,0.6404494382022472
CS(=O)(=O)SCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5877192982456141
CN(C)CC/C=C1/c2ccccc2Sc2ccc(N3CCOCC3)cc21,0.5333333333333333
CN1CCN(CCC=C2c3ccccc3Sc3ccccc32)CC1,0.6774193548387096
OCCOCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5126050420168067
CN1CCN(CCC(O)C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.6538461538461539
[2H]C([2H])([2H])N1CCN(C([2H])([2H])C([2H])([2H])/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.7129629629629629
Clc1ccc2c(c1)/C(=C/CCN1CCNCC1)c1ccccc1S2,0.56
CN1CCN(C/C=C/C2c3ccc(F)cc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5495495495495496
Cc1ccc2c(c1)/C(=C/CCN1CCNCC1)c1ccccc1S2,0.5757575757575758
CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CC[N+](C)([O-])CC1)c1ccccc1S2,0.5221238938053098
CNC(=O)CCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1,0.5779816513761468
CN(C)S(=O)(=O)c1ccc2c(c1)Sc1ccccc1N2CCCN1CCOCC1,0.5135135135135135
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(F)cc32)CC1,0.5922330097087378
[2H]/C(CCN1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H])=C1\c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21,0.56
Clc1ccc2c(c1)C(=CCCN1CCNCC1)c1ccccc1S2,0.56
Cc1ccc(S(=O)(=O)N(C)C)cc1-c1ccccc1N1CCN(CCC=CCl)CC1,0.5943396226415094
[2H]C([2H])([2H])N1CCN(C([2H])([2H])C([2H])([2H])/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C([2H])([2H])[2H])C([2H])([2H])[2H])cc32)CC1,0.592
CN1CCN(CC/C=C2/c3ccccc3SC3C=CC(S(=O)(=O)N(C)C)=CC23)CC1,0.5887850467289719
OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.5545454545454546
Cc1c(S(N)(=O)=O)ccc2c1C(=CCCN1CCN(C)CC1)c1ccccc1S2,0.67
CN1CCN(C2=Nc3ccccc3Oc3ccc(S(=O)(=O)N(C)C)cc32)CC1,0.5327102803738317