smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC12CCC(C(Br)C1=O)C2(C)CBr | CI | 0 |
O=C(O)C12CCC(CC1=O)C2 | CI | 0 |
Cl.NC12CCC(CC1=O)C2 | CI | 0 |
CC1(C)C(=O)C2(C(=O)O)CCC1C2 | CI | 0 |
CC12CCC(CC1=O)C2(C)CCC(N)=O | CI | 0 |
COC(=O)C12CCC(C(F)(F)C1=O)C2(C)C | CI | 0 |
CC1(C)C(=O)C2(OS(=O)(=O)C(F)(F)F)CCC1C2 | CI | 0 |
CC1(C)C(=O)C2(C#N)CCC1C2 | CI | 0 |
CC1(C)C(=O)C2(N)CCC1C2.Cl | CI | 0 |
CCNC12CCC(C1)C(C)(C)C2=O.Cl | CI | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1S | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1 | CI | 0 |
Cc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | CI | 0 |
Cc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 | CI | 0 |
CN(C)c1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1 | CI | 0 |
COc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 | CI | 0 |
COc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | CI | 0 |
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1O | CI | 0 |
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1S | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(S)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1 | CI | 0 |
COc1ccc(-c2c(C#N)c(O)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 | CI | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1O | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(O)c(C#N)c(-c3ccccc3)c(C#N)c2=O)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(O)c(C#N)c(-c3ccc(Cl)cc3)c(C#N)c2=O)cc1 | CI | 0 |
N#Cc1c(-c2ccccc2)c(C#N)c(=O)n(NS(=O)(=O)c2ccccc2)c1O | CI | 0 |
CN(C)c1ccc(-c2c(C#N)c(O)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(O)c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nn2c(O)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1 | CI | 0 |
Cc1ccc(-c2c(C#N)c(O)n(NS(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1 | CI | 0 |
COCc1nc(C#N)c(N)o1 | CI | 0 |
C=CCc1oc(C)nc1CCCC | CI | 0 |
CCCCc1nc(C)oc1C(C)C | CI | 0 |
Cc1nc(N(C(C)C)C(C)C)c(C(C)C)o1 | CI | 0 |
CC(=O)OCc1nc(C#N)c(N)o1 | CI | 0 |
CCOP(=O)(Cc1nc(C#N)c(N)o1)OCC | CI | 0 |
CC=CC=Cc1nc(C#N)c(N)o1 | CI | 0 |
COCCOCc1nc(C#N)c(N)o1 | CI | 0 |
N#Cc1nc(C(F)(F)F)oc1N | CI | 0 |
CC(O)c1nc(C#N)c(N)o1 | CI | 0 |
C=C(C)c1nc(C#N)c(N)o1 | CI | 0 |
C=Cc1nc(C#N)c(N)o1 | CI | 0 |
CC(=O)NCc1nc(C#N)c(N)o1 | CI | 0 |
CC(=O)c1nc(C#N)c(N)o1 | CI | 0 |
CCOCCOCCOCc1nc(C#N)c(N)o1 | CI | 0 |
CC(=O)Nc1oc(C)nc1C#N | CI | 0 |
CCCCCCCCCCCCCCCCCc1nc(C#N)c(N)o1 | CI | 0 |
CCOC(=O)C=Cc1nc(C#N)c(N)o1 | CI | 0 |
N#Cc1ncoc1N | CI | 0 |
N#CCc1nc(C#N)c(N)o1 | CM | 1 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(C(N)=O)C(N)=O | CI | 0 |
CCOP(=O)(OCC)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)OC | CI | 0 |
NC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(N)=O | CI | 0 |
CCOC(=O)C(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)OCC | CI | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)OCC | CI | 0 |
N#CC(C#N)=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21 | CI | 0 |
N#CC(C#N)=Cn1c(=S)[nH]c2ccccc21 | CI | 0 |
CCOP(=O)(OCC)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)OC | CI | 0 |
N#CC(=Cn1c(=S)[nH]c2ccccc21)C(N)=O | CI | 0 |
N#CC(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(N)=O | CI | 0 |
CCOP(=O)(OCC)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)OC | CI | 0 |
NC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(N)=O | CI | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)OCC | CI | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(C#N)C#N | CI | 0 |
COC(=O)C(C#N)=Cn1c(=S)[nH]c2ccccc21 | CI | 0 |
CCCCOC(=O)C(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)C=C(C)C | CI | 0 |
CCCCOC(=O)C(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)C=C(C)C | CI | 0 |
CCOC(=O)C(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)OCC | CI | 0 |
CC(=O)n1c(=S)n(C(C)=O)c2ccccc21 | CI | 0 |
CC(=O)Nn1c(=S)[nH]c2ccccc21 | CI | 0 |
C=C(C)C(=O)N1c2ccc(OC)cc2CC1C(=O)OCC | CI | 0 |
CC(CS)C(=O)N1c2ccccc2CC1C(=O)O | CI | 0 |
CC(=O)Oc1c(C)cc2c(c1C)C(C)CN2C(C)=O | CI | 0 |
CC(=O)N1CC(C)(C)c2c1cc(C)c(O)c2C | CI | 0 |
CC(=O)Oc1c(C)cc2c(c1C)C(C)(C)CN2C(=O)C(C)(C)C | CI | 0 |
Cc1cc2c(c(C)c1O)C(C)(C)CN2C(=O)C(C)(C)C | CI | 0 |
CC(=O)N1CC(C)(C)c2c(C)c(O)c(C)c(C)c21 | CI | 0 |
CC(=O)NCCC1CN(C(=O)C=CI)c2ccccc21 | CI | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc(O)cc21 | CI | 0 |
CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2COS(C)(=O)=O | CI | 0 |
CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CC2CCl | CI | 0 |
CS(=O)(=O)N1CC(CI)c2ccc(O)cc21 | CI | 0 |
CS(=O)(=O)OCC1CN(S(C)(=O)=O)c2cc(O)ccc21 | CI | 0 |
CN(C)CC(=O)N1CC(COS(C)(=O)=O)c2ccc(O)cc21 | CI | 0 |
C[N+](C)(C)c1ccc2c(c1)N(S(C)(=O)=O)CC2CCl.[Cl-] | CI | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc([N+](=O)[O-])cc21 | CI | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc(S)cc21 | CI | 0 |
CS(=O)(=O)N1CC(CCl)c2ccc(NO)cc21 | CI | 0 |
CC(=O)NCCC1CNc2ccccc21 | CI | 0 |
CC(=O)NCCC1CN(C(=O)C=CC#C[Si](C)(C)C)c2ccccc21 | CI | 0 |
CC1(Br)Cc2ccccc2C1=O | CI | 0 |
CC(C)=CCC1(O)C(=O)c2ccccc2C1(O)C(=O)O | CI | 0 |
C[N+](C)(C)CC1Cc2ccccc2C1=O.[I-] | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C(O)C2N.Cl | CI | 0 |
Cl.NC1c2c(Cl)cccc2C(=O)C1O | CI | 0 |
CC(=O)NC1Cc2ccccc2C1=O | CI | 0 |
F.NC(CC(=O)O)C(=O)NC1Cc2ccccc2C1=O | CI | 0 |
COC(=O)C1Cc2ccc(C)cc2C1=O | CI | 0 |
CCOC(=O)C1Cc2ccc(C)cc2C1=O | CI | 0 |
COC(=O)CCc1ccc2c(c1)C(=O)CC2 | CI | 0 |
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