smiles
stringlengths 4
580
| HIV_active
int64 0
1
|
|---|---|
O=c1c(Cl)c(Cl)cnn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CCOC(=O)Nc1cc(Nc2ccc(Cl)cc2)c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2n1 | 0 |
Cc1cnc2c(Nc3ccc(Cl)cc3)cc(N)nc2n1 | 0 |
CCc1ccc(C2=C(O)C(=O)C(c3ccc(CC)cc3)=C(O)C2=O)cc1 | 0 |
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 | 0 |
COC(=O)C1CC23C=CCN4CC(C2C)C2(c5ccccc5NC12)C43 | 0 |
Cc1cc(Nc2ccc(N=Nc3ccc(O)c4ncccc34)cc2)nc(C)n1 | 0 |
Cn1c(N)c(N=Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(=O)n(C)c1=O | 0 |
Cc1coc(NS(=O)(=O)c2ccc(N=Nc3c(N)n(C)c(=O)n(C)c3=O)cc2)c1C | 0 |
Cc1nnc(NS(=O)(=O)c2ccc(N=Nc3c(N)n(C)c(=O)n(C)c3=O)cc2)s1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(N=Nc3c(N)n(C)c(=O)n(C)c3=O)cc2)nc(C)n1 | 0 |
Cn1c(N)c(N=Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c(=O)n(C)c1=O | 0 |
Cn1c(N)c(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(=O)n(C)c1=O | 0 |
Cc1ccnc(NS(=O)(=O)c2ccc(N=Nc3c(N)n(C)c(=O)n(C)c3=O)cc2)n1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(N)(=O)=O)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2occ(C)c2C)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | 0 |
CC(C#N)(CCC(=O)O)N=NC(C)(C#N)CCC(=O)O | 0 |
Oc1ccc(C2=CSC3=NCCN23)cc1 | 0 |
CC(C)C(NC(=O)C(CSSCC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)O)C(C)C)NC(=O)OCc1ccccc1)C(=O)O | 0 |
N#CC(=C(C#N)c1ccccc1)c1ccccc1 | 0 |
CC1([N+](=O)[O-])COP(=O)(Nc2cccc(Cl)c2)OC1 | 0 |
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O | 0 |
COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C | 0 |
O=[N+]([O-])c1ccc(N=Nc2ccc3c(c2)-c2ccccc2C3=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
COc1cc2c(cc1OC)C(Cc1ccccc1NC(=O)c1ccc(C(=O)Nc3ccccc3CC3c4cc(OC)c(OC)cc4CCN3C)cc1)N(C)CC2 | 0 |
CCCCCCC1=C(O)C(=O)C(CCCCCC)=C(O)C1=O | 0 |
C=C1CC(OC)(C(O)C(=O)NC(OC)C2CC(O)C(C)(C)C(CC(COC)OC)O2)OC(C)C1C | 0 |
CC(=O)NCC(=O)O.N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1 | 0 |
CNc1ccc(C=C2C=Cc3ccccc32)cc1Br | 0 |
CNc1c(Br)cc(C=C2C=Cc3ccccc32)cc1Br | 0 |
O=C1C(O)=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc21 | 0 |
Cc1ccc(S(=O)(=O)N2C(=Cc3ccccc3)C(=O)c3ccccc3-c3ccccc32)cc1 | 0 |
BrC1CN2CC(Br)CN2C1 | 0 |
CC1(C(N)=O)OC12CCCCC2 | 0 |
CCOc1ccc(-n2nc(C(=O)O)cc(Cl)c2=O)cc1 | 0 |
CN(C)CCC(O)(Cc1ccccc1)c1ccco1.O=C(O)C(=O)O | 0 |
Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]c(C(=O)O)c2)cc1 | 0 |
CCOC(=O)c1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)s1 | 0 |
CCOC(=O)c1cc(NN=C2CCCNC2=O)c[nH]1 | 0 |
CC(=CC=C(C)C(=O)O)C(=O)O | 0 |
Oc1ccc(C2Oc3cc(OC4OCC(O)C(O)C4O)cc(O)c3CC2O)cc1O | 0 |
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(O)c(C(=O)CCC)c2O)C1=O | 0 |
CC(C)(C)C1CCC2(CC1)CO2 | 0 |
O=c1cc(O)c2c(O)cc(O)cc2o1 | 0 |
O=C(O)c1c(O)c2cc(Cl)ccc2oc1=O | 0 |
O=C(O)c1c(O)c2cc(Br)ccc2oc1=O | 0 |
O=C(O)c1c(O)c2cc([N+](=O)[O-])ccc2oc1=O | 0 |
CC(=O)c1c(O)cc(O)cc1-c1cc(=O)c2c(O)ccc(C(C)=O)c2o1 | 0 |
O=c1cc(-c2c(O)cc(O)cc2O)oc2cc(O)cc(O)c12 | 0 |
CCC1C(=O)OC2OC(c3ccccc3)(c3ccccc3)NC21 | 0 |
COc1ccc(C(=O)C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 | 0 |
O=C(C[PH](c1ccccc1)(c1ccccc1)c1ccccc1)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=C1OC(=O)C2C3CC(C4N=NN(c5ccccc5)C34)C12 | 0 |
CC1(C(=O)O)CCCC2(C)C3=CC(=O)CCC3=CCC12 | 0 |
COC(=O)C1(C)CCCC2(C)c3cc(OC)ccc3C(=O)C(Cl)C12 | 0 |
Cc1c(CCC(C)C)oc2cc3oc(CCC(C)C)c(C)c3cc12 | 0 |
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)c(N(c2cccc3ccccc23)c2cccc3ccccc23)c2c(C(C)C)c(O)c(O)c(C=O)c2c1O | 0 |
O=c1c2ccccc2oc2ccccc12.Oc1cccc2cccnc12 | 0 |
O=C(O)C(=O)O | 1 |
O=C1CC2(CCN(Cc3ccccc3)CC2)CC(=O)N1 | 0 |
NC(=O)ON=Cc1ccccn1 | 0 |
CN(C)c1ccc(CC2CCc3ccccc32)cc1 | 0 |
NC(=O)c1cn(C2OC(CO)C(O)C2O)c2nc[n+]([O-])c(N)c12 | 0 |
CNC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12 | 0 |
NCCSSSSCCN | 0 |
c1ccc2c(c1)cnn1cnnc21 | 0 |
O=C1OCc2cc[n+]([O-])cc21 | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1O | 0 |
Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1 | 0 |
Oc1ncnc2c1CN(c1ccccc1)C2 | 0 |
CC1NCc2c(S)ncnc21 | 0 |
Nc1nc(O)c2nc3c(nc2n1)C(=O)N(C1CCCCC1)C3 | 0 |
O=S1(=O)C=C2CCCCC21 | 0 |
O=S1(=O)CC2(N3CCCC3)CCCCC21 | 0 |
O=S1(=O)CC2C3C=CC(O3)C21 | 0 |
Cc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2s1 | 0 |
O=c1[nH]c2ncsc2c(=O)n1OS(=O)(=O)c1ccccc1 | 0 |
O=c1[nH]c2ncsc2c(=O)n1O | 0 |
O=C1N=C(NO)c2ccccc21 | 0 |
c1ccc(N2CC3CSc4c(ccc5ccccc45)C3=N2)cc1 | 0 |
c1ccc(N2CC3CSc4ccc5ccccc5c4C3=N2)cc1 | 0 |
O=[N+]([O-])c1cccc(C2ON2C2CCCCC2)c1 | 0 |
Clc1ccc(C2ON2C2CCCCC2)cc1 | 0 |
O=Nc1cc(-c2nccc3ccccc23)[nH]c1-c1ccccc1 | 0 |
Cc1ccccc1[PH](Cc1ccccc1)(c1ccccc1)c1ccccc1C | 0 |
c1ccc([S+](C[Hg]C[S+](c2ccccc2)c2ccccc2)c2ccccc2)cc1 | 0 |
Cc1ccc([PH](Cc2ccccc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 | 0 |
Cc1cccc([PH](Cc2ccccc2)(c2cccc(C)c2)c2cccc(C)c2)c1 | 0 |
Cc1ccc([PH](Cc2ccccc2)(c2ccccc2)c2cccc3ccccc23)cc1 | 0 |
Cc1ccccc1[PH](Cc1ccccc1)(c1ccccc1C)c1ccccc1C | 0 |
Cc1ccc([PH](Cc2ccccc2)(c2ccccc2)c2ccc(C)cc2)cc1 | 0 |
COc1ccc([PH](Cc2ccccc2)(c2ccccc2)c2ccc3ccccc3c2)cc1 | 0 |
Cc1ccc([PH](Cc2ccc([N+](=O)[O-])cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1 | 0 |
Cc1ccc([S+](c2ccccc2)c2cc(C)ccc2C)cc1 | 0 |
Cc1ccc([S+](c2ccccc2)c2cc(C)ccc2C)cc1.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1 | 0 |
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