smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(=O)C(=CN1C(=O)CC(=O)NC1=S)C(=O)Nc1ccccc1 | 0 |
Oc1nc2ccccc2nc1C=Cn1c(=S)[nH]c2ccccc21 | 0 |
NC(=S)NC=Cc1nc2ccccc2nc1O | 0 |
Oc1nc2ccccc2nc1C=CNC(=S)Nc1ccccc1 | 0 |
CC(=S)NC=Cc1nc2ccccc2nc1O | 0 |
COc1ccc(CCNC(=S)NC=Cc2nc3ccccc3nc2O)cc1OC | 0 |
CC(=O)NNC(=S)NC=Cc1nc2ccccc2nc1O | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CN2CCNC2=S)cc1 | 0 |
Oc1nc2ccccc2nc1C=CNC(=S)Nc1cc(Cl)ccc1Cl | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)NN=C2C(=O)Nc3ccccc32)cc1 | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CN2CC(=O)NC2=S)cc1 | 0 |
O=[N+]([O-])c1ccc2[nH]c(=S)n(C=C(c3ccccc3)S(=O)Cc3ccccc3)c2c1 | 0 |
O=c1ccn(C=Cc2nc3ccccc3nc2O)c(=S)[nH]1 | 0 |
COc1cc(C2c3[nH]c4ccc(F)cc4c3CC3COC(=O)N32)cc(OC)c1O | 0 |
O=C(CC(=O)Nc1ccccc1)NN=Cc1cc(N=Nc2ccc(Br)cc2)ccc1O | 0 |
O=C(CC(=O)Nc1ccccc1Cl)NNC(c1cc(N=Nc2ccc(Br)cc2)ccc1O)P(O)O | 0 |
Cc1ccccc1NC(=O)CC(=O)NNC(Sc1ccccc1)c1cc(N=Nc2ccc(Br)cc2)ccc1O | 0 |
O=C(CC(=O)Nc1ccccc1Cl)NNC(Sc1ccccc1)c1cc(N=Nc2ccc(Br)cc2)ccc1O | 0 |
O=C(CC(=O)Nc1ccccc1)NNC(Sc1ccccc1)c1cc(N=Nc2ccc(Br)cc2)ccc1O | 0 |
COc1ccc(NC(=O)CC(=O)NNC(Sc2ccccc2)c2cc(N=Nc3ccc(Br)cc3)ccc2O)cc1 | 0 |
CCOc1ccc(N=Nc2ccc3cc(C(C)=NNC(=O)C(C#N)=Cc4ccc(N(CCC#N)CCC#N)cc4)c(=O)oc3c2)cc1 | 0 |
CCOC(=O)C(C#N)=Cc1ccc(N(CCC(=O)O)CCC(=O)O)c(I)c1 | 1 |
CC(=NNC(=O)C(C#N)=Cc1ccc(N(CCC#N)CCC#N)cc1)c1ccccc1 | 0 |
O=C(CC(=O)Nc1ccccc1)NNC(c1cc(N=Nc2ccc(Br)cc2)ccc1O)P(O)O | 0 |
N#CC(=CN1CC(=O)NC1=S)C(N)=O | 0 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NC=C(C#N)C(N)=O)cc2)c1C | 0 |
CCOC(=O)C(=Cn1c(=O)[nH]c(=O)[nH]c1=S)C(=O)c1ccccc1 | 0 |
COC(=O)C(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1c(C)[nH]c2ccccc12 | 0 |
NC(=O)C(=CN1C(=O)C(=Cc2cccc(O)c2)SC1=S)C(N)=O | 0 |
COc1cc(C=C2SC(=S)N(C=C3C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC | 0 |
COc1ccc(C=C2SC(=S)N(C=C3C(=O)N(c4ccccc4)N=C3C)C2=O)cc1OC | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(c3ccccc3)S(=O)Cc3ccccc3)C2=O)cc1 | 0 |
COc1cc(C=C2SC(=S)N(C=C3C(=O)NC(=O)NC3=O)C2=O)cc(OC)c1OC | 0 |
O=[N+]([O-])c1ccc2[nH]c(=S)n(C=C(c3ccc(Cl)cc3Cl)S(=O)(=O)Cc3ccc(Cl)cc3Cl)c2c1 | 0 |
COC(=O)C(C#N)=Cn1c(=S)[nH]c2ccccc21 | 0 |
O=C1NC(=O)C(=Cn2c(=S)sc3ccccc32)C(=O)N1 | 0 |
COC(=O)C(=O)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)c1c(C)[nH]c2ccccc12 | 0 |
N#CC(=CN1C(=O)CC(=O)NC1=S)c1cccc(Cl)c1 | 0 |
COc1cccc(C=C2SC(=S)N(C=C(C#N)C(N)=O)C2=O)c1O | 0 |
CCCCOC(=O)C(=O)C(=CN1C(=O)C(=CC(C)=Cc2ccccc2)SC1=S)C(=O)C=C(C)C | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=S)NC(=O)C1=Cc1cccc([N+](=O)[O-])c1 | 0 |
NC(=O)C(=CN1C(=O)C(=Cc2ccccc2O)SC1=S)C(N)=O | 0 |
Cc1cccc(C)c1NC(=S)NC=C1C(=O)NC(=O)NC1=O | 0 |
COc1ccccc1NC(=S)NC=C1C(=O)NC(=O)NC1=O | 0 |
CC1=CC(=O)C(=CN2C(=S)NC(=O)C2=Cc2cccc([N+](=O)[O-])c2)C(=O)O1 | 0 |
O=C1CC(=O)N(C=C2C(=O)NC(=O)NC2=O)C(=S)N1 | 0 |
CCOC(=O)C1=C(C)OC(=O)C2(OC)C=C(Cl)C12C | 0 |
COC(=O)C12CCC1(C(=O)OC)C1(C)OC(=O)C=C(C)C12 | 0 |
Cc1cc2oc(=O)cc(C)c2c(=O)o1 | 0 |
Cc1ccc(NC(=S)NC=C2C(=O)NC(=O)NC2=O)c(C)c1 | 0 |
NC(=S)C(=S)NC=C(c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 | 0 |
CCCCCCCCCCCCCCCCNC(=S)NC=C(C#N)C(=O)OC | 0 |
NC(=O)C(=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S | 0 |
N#CC(=CN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=S)c1nc2ccccc2s1 | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)c1cccc(Cl)c1 | 0 |
CCCCOC(=O)C(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)C=C(C)C | 0 |
COC(=O)C(C#N)=CNC(=S)Nc1ccccc1 | 0 |
CC(=O)C(=CNC(=S)Nc1ccccc1)C(=O)Nc1ccccc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1=Cn1c(=S)[nH]c2ccccc21 | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(C#N)c1ccc([N+](=O)[O-])cc1 | 0 |
CCOC(=O)C(=CN1C(=O)C(=CC(C)=Cc2ccccc2)SC1=S)C(=O)c1ccccc1 | 0 |
COc1ccc(C=C2SC(=S)N(C=Cc3nc4ccccc4nc3O)C2=O)cc1OC | 0 |
CC(=O)NNC(=S)NC=C1C(=O)NC(=O)NC1=O | 0 |
COc1ccc(NC(=O)C(=CN2C(=O)C(=CC(C)=Cc3ccccc3)SC2=S)C(C)=O)cc1 | 0 |
O=C1NC(=O)C(CN2C(=O)C(=Cc3cccc(O)c3)SC2=S)C(=O)N1 | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C(C#N)C#N)C2=O)cc1 | 0 |
Cl.NC(=O)C(=CNc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C(N)=O | 0 |
COc1cc(C=C2SC(=S)N(C=C(C#N)C(=O)c3ccc4ccccc4c3)C2=O)cc(OC)c1OC | 0 |
CCOC(=O)C(=CN1CC(=CC(C)=Cc2ccccc2)SC1=S)C(=O)OCC | 0 |
N#CC(=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O | 0 |
COc1cc(C=C2SC(=S)N(C=Cc3nc4ccccc4nc3O)C2=O)cc(OC)c1OC | 0 |
COc1ccc(C=C2SC(=S)N(C=C3C(=O)NC(=S)NC3=O)C2=O)cc1OC | 0 |
COC(=O)C(C#N)=CNC(=S)C(N)=S | 0 |
CC(=O)NNC(=S)NC=C(C(=O)c1ccccc1)C(=O)c1ccccc1 | 0 |
O=C(C1=CC=CCC1)C(=CNC(=S)c1ccncc1)C(=O)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2ccc(C)cc2C)cc1 | 0 |
COc1ccc(CCNC(=S)NC=C(C#N)S(=O)(=O)c2ccc(C)cc2)cc1OC | 0 |
N#CC(=CNC(=S)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc2ccccc2c1 | 0 |
CCc1cccc(C(C)(C)C)c1NC(=S)NC=C(C(=O)c1ccccc1)C(=O)c1ccccc1 | 0 |
C=CNC(=S)NC=C(C#N)S(=O)(=O)c1ccc(C)cc1 | 0 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NC=C(C(=O)c3ccccc3)C(=O)c3ccccc3)cc2)c1C | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)CCC4(C)C3CCC12C | 0 |
O=S(Cc1ccccc1)C(=CNC(=S)Nc1cc(Cl)ccc1Cl)c1ccccc1 | 0 |
COc1ccccc1NC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(C)=O | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(N)=S | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NN=C1C(=O)Nc2ccccc21 | 0 |
CC(=S)NC=C(C#N)c1nc2ccccc2s1 | 0 |
N#CC(=CNC(=S)c1ccncc1)c1nc2ccccc2s1 | 0 |
N#CC(=CN1CC(=O)NC1=S)c1nc2ccccc2s1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(=S)NNC(C)=O | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CNC(C)=S | 0 |
N=C1NN(c2ccccc2)C(=O)C1=CNC(=S)C(N)=S | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)Nc1ccccc1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1=CNC(=S)NC1CCCCC1 | 0 |
Cc1ccc(S(=O)(=O)C(C#N)=CNC(=S)Nc2cc(Cl)ccc2Cl)cc1 | 0 |
N#CC(=CNC(N)=S)c1nc2ccccc2s1 | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1CCNC1=S | 0 |
N#CC(=CNC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc2ccccc2c1 | 0 |
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