smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Nc1nc2c3c(ncn3CC(O)CO2)n1 | 0 |
Cc1ccc(S(=O)(=O)OCC2CO2)cc1 | 0 |
CN1C=C(C(N)=O)C2CC(O)C(NC(=O)CS(N)(=O)=O)(C(=O)O)C2C1 | 0 |
C=C1C2CCC3(C4CC5C6(C)CCCC5(C(O4)N4CCOC46)C3C2)C1OC(C)=O | 0 |
Cl.O=C1OC(O)C(Oc2ccc(Cl)cc2)=C1Cl | 0 |
O=C(O)c1ccc(NC(=O)C2C(=O)C(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 | 0 |
CC1=Nc2c(O)nc(S)nc2NC(c2c(Cl)cccc2Cl)C1 | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1ccc2ccccc2c1 | 0 |
Cc1ccc(C(=O)C=Cc2ccccc2O)c(C)c1 | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1 | 0 |
O=S1Nc2cccc(C(F)(F)F)c2S1 | 0 |
O=S1Nc2c(Cl)cc(Cl)c(Cl)c2S1 | 0 |
Cc1cc(C)c2c(c1)NS(=O)S2 | 0 |
O=C(NC1C=Nc2ccccc2NC1=O)c1ccccc1Cl | 0 |
O=C(C=Cc1ccccc1Cl)NC1C=Nc2ccc([N+](=O)[O-])cc2NC1 | 0 |
Cc1cc2c(cc1C)NC(=O)C(NC(=O)C=Cc1ccccc1)C=N2 | 0 |
COc1ccc(C2=Nc3ccccc3SC(C)C2)cc1OC | 0 |
CC1CC(c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2S1 | 0 |
CC1CC(c2ccc(Cl)cc2)=Nc2ccccc2S1 | 0 |
CCC(=O)C(C)C(=O)C(=O)C(=O)OC | 0 |
COC(=O)C(=O)C(C(C)=O)C(=O)NCc1ccccc1 | 0 |
O=C(C=Cc1ccccc1O)c1cccc2ccccc12 | 0 |
O=[N+]([O-])CCc1cccc([N+](=O)[O-])c1 | 0 |
Cc1cc(C)cc(NC(N)=S)c1 | 0 |
CC(=O)Nc1ccc(C2=NC(=Cc3ccc(Cl)cc3)C(=O)O2)cc1 | 0 |
Cc1nc(N)c(-c2ccccc2)s1 | 0 |
N#CC1(C=O)c2ccccc2C=CN1C(=O)c1ccccc1 | 0 |
Cc1cc(OCC(O)CO)ccc1-c1ccccc1 | 0 |
O=C(O)c1csc(C(=O)O)c1 | 1 |
N#CC1Nc2ccccc2C(O)C1O | 0 |
NCC1Nc2ccccc2C(O)C1O | 0 |
Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 | 0 |
O=C1OCC2CCCN2Cc2ccccc21 | 0 |
Cc1[nH]ccp1 | 0 |
Cc1ccc(N(C(=[As]c2ccccc2)C(C)(C)C)[Si](C)(C)C)cc1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN(C)S(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
CNS(=O)(=O)NN(C)S(=O)(=O)c1ccc(C)cc1 | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(C)cc1 | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(Cl)cc1 | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(F)cc1 | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | 0 |
Cc1ccc(S(=O)(=O)NNS(C)(=O)=O)cc1 | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccc(Cl)cc1 | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccc(F)cc1 | 0 |
CS(=O)(=O)NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccccc1 | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(OC)cc1 | 0 |
COc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1OC | 0 |
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(F)cc1 | 0 |
Cc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1 | 0 |
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1ccc(Cl)cc1 | 0 |
O=C1c2ccccc2C(=O)N1CC=NNS(=O)(=O)c1cccc([N+](=O)[O-])c1 | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1 | 0 |
COc1ccc(S(=O)(=O)NN=CCN2C(=O)c3ccccc3C2=O)cc1 | 0 |
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | 0 |
Cl.Cn1cc(NC(=O)c2cc(NC(=O)CCC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N | 1 |
C=CCn1c(=O)c(C(=O)NC(=O)OCC)cn(C2CCCCC2)c1=O | 0 |
CCOC(=O)NC(=O)c1cnc(O)nc1O | 0 |
[Br-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccc3ccccc3c2-c2c([P+](Cc3ccccc3)(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1 | 0 |
S=C(NN=Cc1ccccc1)Nc1ccc(Oc2ccc(NC(=S)NN=Cc3ccccc3)cc2)cc1 | 0 |
COc1ccc2nc3ccccc3c(NCCCCCN(CCCl)CCCl)c2c1.Cl | 0 |
CCCCC(C)C=CC(O)=C1C(=O)OC(=CC(=O)O)C1=O | 1 |
CCCCC1(C)C=CC(=C2C(=O)OC(=CC(=O)O)C2=O)O1 | 0 |
C=CC(C)(C)C12CC3C(=O)NC(Cc4ccccc4)C(=O)N3C1N(C(C)=O)c1ccccc12 | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1ccc(F)cc1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1ccccc1OC)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1cccc(OC)c1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1cccc(OC)c1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1ccc(Br)cc1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1ccc(Br)cc1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1ccccc1F)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1cccc(Br)c1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1cccc(Br)c1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1ccccc1Cl)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1cccc(C#N)c1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1cccc(C#N)c1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1ccc(C#N)cc1)C(=O)OCC | 0 |
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)P(=O)(OCC)OCC | 0 |
CCOC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)OCC | 0 |
CC(=O)C(=Cc1ccc(N(C)C)cc1)C(C)=O | 0 |
COc1ccc(C=C(C(C)=O)C(C)=O)cc1 | 0 |
CC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(C)=O | 0 |
CC(=O)C(=Cc1cccc(C)c1)C(C)=O | 0 |
CC(=O)C(=Cc1ccc(F)cc1)C(C)=O | 0 |
COc1cccc(C=C(C(C)=O)C(C)=O)c1 | 0 |
CC(=O)C(=Cc1ccc(Cl)cc1)C(C)=O | 0 |
CC(=O)C(=Cc1ccc(Br)cc1)C(C)=O | 0 |
CC(=O)C(=Cc1cccc(F)c1)C(C)=O | 0 |
CC(=O)C(=Cc1cccc(Cl)c1)C(C)=O | 0 |
CC(=O)C(=Cc1cccc(Br)c1)C(C)=O | 0 |
CC(=O)C(=Cc1cccc(C#N)c1)C(C)=O | 0 |
CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O | 0 |
CC(=O)C(=Cc1ccc(C#N)cc1)C(C)=O | 0 |
CC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(C)=O | 0 |
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