smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccc(C(N)=O)cc1N=NN(C)C | 0 |
CCNC(=O)c1ccc(C)c(N=NN(C)C)c1 | 0 |
Cc1ccc(C(=O)NC(C)C)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)NC(C)(C)C)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)NC2CCCCC2)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)NCc2ccccc2)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)Nc2ccccc2)cc1N=NN(C)C | 0 |
CCN(CC)C(=O)c1ccc(C)c(N=NN(C)C)c1 | 0 |
Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1N=NN(C)C | 0 |
Cc1ccc(C(=O)N2CCCCC2)cc1N=NN(C)C | 0 |
CCOC(=O)C(NC(=O)c1ccc(N=NN(C)C)cc1)C(C)C | 0 |
CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(N=NN(C)C)cc1 | 0 |
CCOC(=O)CC(NC(=O)c1ccc(N=NN(C)C)cc1)C(=O)OCC | 0 |
CCOC(=O)C(Cc1ccc(N=NN(C)C)cc1)NC(=O)CC1c2ccccc2-c2ccccc21 | 0 |
CCOC(=O)CNC(=O)c1nc[nH]c1N=NN(C)C | 0 |
CCOC(=O)C(NC(=O)c1nc[nH]c1N=NN(C)C)C(C)C | 0 |
CCOC(=O)C(Cc1ccccc1)NC(=O)c1nc[nH]c1N=NN(C)C | 0 |
CCOC(=O)CC(NC(=O)c1nc[nH]c1N=NN(C)C)C(=O)OCC | 0 |
CCOC(=O)CCC(NC(=O)c1nc[nH]c1N=NN(C)C)C(=O)OCC | 0 |
CCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C | 0 |
CCOC(=O)C(Cc1ccccc1)NC(=O)c1nc[nH]c1[N+](=O)[O-] | 0 |
CCOC(=O)CC(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC | 0 |
CCOC(=O)CCC(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC | 0 |
CCOC(=O)C(Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NS(=O)(=O)c1ccc2ccccc2c1 | 0 |
CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)CC1c2ccccc2-c2ccccc21 | 0 |
Cl.O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1 | 0 |
Cl.O=C(NCc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | 0 |
Cc1cn(C2OC(C)(CO)C(O)C2O)c(=O)[nH]c1=O | 0 |
CC1(CO)OC(n2cnc3c(N)ncnc32)C(O)C1O | 0 |
CC(=O)OCC1OC(OC(C)=O)C(NC#N)C(OC(C)=O)C1OC(C)=O | 0 |
CN(C)Cc1c(O)ccc2ccccc12 | 0 |
Oc1ccc2ccccc2c1CN1CCOCC1 | 1 |
Oc1ccc2ccccc2c1CNCc1c(O)ccc2ccccc12 | 0 |
CC(=O)OCC1OC(N2C(=O)C(Oc3ccccc3)C2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(N2C(=O)C(Oc3ccccc3)C2C=Cc2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC1(Br)C(=O)NC(=O)N(C2C=CC(CO)O2)C1O | 0 |
Cc1c(N)c(C#N)c2n(C)c3ncccc3n2c1=O | 0 |
COC(=O)C(c1ccc(OC)cc1)N1C(=O)C(NC(=O)c2ccccc2)C1C(C)O | 0 |
CCc1c(Cc2[nH]c(Cc3[nH]c(C=O)c(C)c3CC)c(CC)c2CC)[nH]c(C=O)c1C | 0 |
COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O | 0 |
COc1ccc2[nH]c3c(C)cc([N+](=O)[O-])c(C)c3c2c1 | 0 |
COc1cc(NC(C)=O)c2[nH]c3c(C)cc(NC(C)=O)c(C)c3c2c1 | 0 |
c1cnc2c(c1)-n1cccc1C1(CCOCC1)NN2 | 0 |
Cc1c(C)n(COCCO)c2ncnc(N)c12 | 0 |
[O-]c1c2cc(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc1COCCOCCOCCOCCOC2 | 0 |
CCC12N=C(N(C)C)CC1(O)ON=C2C | 0 |
CC(C)C(=O)CC(c1ccc(Cl)cc1)N1N=C(C(C)C)CC1c1ccc(Cl)cc1 | 0 |
CC(CCN(C)C)=NO.Cl | 0 |
CC(CCN(C)C)=NOC(=O)c1ccccc1.Cl | 0 |
CN(C)CC1CCCC(CN(C)C)C1=NOC(=O)c1ccccc1.Cl | 0 |
CN(C)CC1CCC(CN(C)C)C(=O)C1=O.Cl | 0 |
CC(=O)OCC1=C(CCC#N)N2C(=O)C(NC(=O)Cc3cccs3)C2S(=O)C1 | 0 |
Cc1c2ccccc2c(=O)n2c(-c3ccccn3)cccc12 | 0 |
Cc1nc2nn(C)cc2c(=O)n1N=Cc1ccccc1 | 0 |
Cn1c(NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21 | 0 |
O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc(Br)cc12 | 0 |
O=C(Nc1nc2ccccc2n1Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 | 0 |
O=C(NC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 | 0 |
O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 | 0 |
N=c1n(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2n1CC(=O)NC12CC3CC(CC(C3)C1)C2 | 0 |
CCN1C(=O)C(N=[N+]=[N-])(c2ccccc2)C(=O)c2ccccc21 | 0 |
[N-]=[N+]=NC1(Cc2ccccc2)C(=O)Nc2ccccc2C1=O | 0 |
CCC1(N=[N+]=[N-])C(=O)c2ccccc2N(C)C1=O | 0 |
CCC1(N=[N+]=[N-])C(=O)c2ccccc2N(c2ccccc2)C1=O | 0 |
CCC1(N=[N+]=[N-])C(=O)Nc2cc(C)ccc2C1=O | 0 |
[N-]=[N+]=NC1(c2ccccc2)C(=O)C(Cl)=C(c2ccccc2)N(c2ccccc2)C1=O | 0 |
Cc1ccc2c(c1)NC(=O)C(N=[N+]=[N-])(c1ccccc1)C2=O | 0 |
CCOC(=O)CC(NCc1ccc(N=Cc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC | 0 |
C#CCN(Cc1ccc2nc(-c3ccccc3)c(Cl)nc2c1)c1ccc(Cl)c(Cl)c1 | 0 |
COc1cc(Nc2cnc3cc(N)ccc3n2)cc(OC)c1OC | 0 |
COc1cc(CNc2cnc3cc(N)ccc3n2)cc(OC)c1OC | 0 |
COc1cc(Nc2nc3cc(C)ccc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2)cc1 | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2O)cc1 | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cccc(O)c2)cc1 | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(O)cc2)cc1 | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cccc([N+](=O)[O-])c2)cc1 | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(Cl)cc2)cc1 | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1 | 0 |
Cc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1 | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)ccc1O | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc1OC | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(N)cc2)cc(Br)c1O | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)ccc2O)cc1 | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)cc(Br)c2O)cc1 | 0 |
Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2Cl)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccccc2O)cc1 | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc(O)cc2)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)ccc1O | 0 |
COc1ccc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc1OC | 0 |
COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccc(NC(C)=O)cc2)cc(Br)c1O | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2C=Cc2ccccc2)cc1 | 1 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2c2cc(Br)cc(Br)c2O)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)NN2C(=O)C(Cl)C2=Cc2ccco2)cc1 | 0 |
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