smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CSC1=Nc2ccccc2N=C(c2ccccc2)C1 | CI | 0 |
COc1ccc(C2=Nc3ccccc3N=C(SC)C2)cc1 | CI | 0 |
CSC1=Nc2ccccc2N=C(c2ccc(Cl)cc2)C1 | CI | 0 |
O=C1Cc2ccccc2CCc2ccccc21 | CI | 0 |
COc1ccc2c(c1)C(=O)Cc1ccccc1CC2 | CI | 0 |
COc1cccc2c1CCc1ccccc1CC2=O | CI | 0 |
COC(=O)C(C(=O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 | CI | 0 |
COC(=O)C(C(=O)C(=O)Nc1ccccc1OC)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 | CI | 0 |
COC(=O)C(C(=O)C(=O)Nc1ccc(C)cc1C)c1csc(-n2nc(-c3ccccc3)cc2-c2ccccc2)n1 | CI | 0 |
CC(=O)c1cccc(NC(=O)C(=O)Nn2c(=N)[nH][nH]c2=N)c1 | CI | 0 |
N=c1[nH][nH]c(=N)n1NC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCOc1ccc(NC(=O)C(=O)Nn2c(=N)[nH][nH]c2=N)cc1 | CI | 0 |
O=C1OCCN(c2cccc(Cl)c2)CCO1 | CI | 0 |
CC1CN(c2ccc(Cl)cc2)CC(C)OC(=O)O1 | CI | 0 |
CC1CN(c2ccc(Cl)cc2)CC(C)(C)OC(=O)O1 | CI | 0 |
COc1ccc(C2ON(c3ccccc3)CC=C2C)cc1 | CI | 0 |
CCC1=CCN(c2ccc(C)cc2)OC1c1ccc(OC)cc1 | CI | 0 |
COC(=O)c1ccc(N2CC=C(C)C(c3ccc(OC)cc3)O2)cc1 | CI | 0 |
COC1=CC(=O)c2ccccc2C1(C)C1=NC(C)(C)CO1 | CI | 0 |
COC1=CC(=O)c2ccc(C(C)C)cc2C1(C)C1=NC(C)(C)CO1 | CI | 0 |
COC1=CC(=O)c2ccccc2C1(CCC=C(C)C)C1=NC(C)(C)CO1 | CI | 0 |
CC1CC(=O)N2C(OCC2C(C)C)O1 | CI | 0 |
CC(C)C1COC2OC(C)C(C)C(=O)N21 | CI | 0 |
CCCCC1C(=O)N2C(OCC2C(C)C)OC1C | CI | 0 |
O=[N+]([O-])c1nccn1CC(O)c1ccc(F)cc1 | CI | 0 |
O=[N+]([O-])c1nccn1CC(O)c1ccccc1 | CI | 0 |
CCOC(=O)c1ncn(CCc2ccc(Cl)cc2)c1C | CI | 0 |
Nc1nc(O)c2ncn(Cc3ccccc3CCO)c2n1 | CI | 0 |
OCCc1ccccc1Cn1cnc2c(O)ncnc21 | CI | 0 |
COc1nc(C)nc2c1ncn2Cc1ccccc1 | CI | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=S)N1CCCC1 | CM | 1 |
CC(=O)NC(Cc1ccccc1)C(=S)N1CCCC1 | CI | 0 |
CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=S)N1CCCC1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)cccc34)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)cccc34)cc2)no1 | CI | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)ccc(Cl)c34)cc2)no1 | CI | 0 |
Cc1cn(C2C=CC(O)CC2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2C=CCCC2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2C=CCCC2O)c(=O)[nH]c1=O | CI | 0 |
CCSc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1-c1ccccc1 | CI | 0 |
CCOC(=O)CSc1nnc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1-c1ccccc1 | CI | 0 |
CCOC(=O)CSc1nnc(C(Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C(C)C)n1-c1ccccc1 | CI | 0 |
CC1(c2ccccc2)CC12C(=O)NC(=O)NC2=O | CI | 0 |
COc1cccc(C2CC23C(=O)NC(=O)NC3=O)c1 | CI | 0 |
CC1C(c2ccccc2)C12C(=O)NC(=O)NC2=O | CI | 0 |
CC(=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2ccc(Br)cc2)C1=O)c1cc2ccccc2oc1=O | CI | 0 |
CC(=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2cccc(C)c2)C1=O)c1cc2ccccc2oc1=O | CI | 0 |
COc1ccc(N2C(=O)C(=C(C)c3cc4ccccc4oc3=O)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | CI | 0 |
N#CN=C(NCc1ccccc1)NCc1ccccc1 | CM | 1 |
Cl.NC(=O)N=C(NCc1ccccc1)NCc1ccccc1 | CI | 0 |
CN(Cc1ccccc1)C(=NC#N)N(C)Cc1ccccc1 | CI | 0 |
O=C1NC2CCCC2C1c1ccc(Cl)cc1 | CI | 0 |
Nc1ccc(C2C(=O)NC3CCCC32)cc1 | CI | 0 |
O=C(O)c1ccc(C2C(=O)NC3CCCC32)cc1 | CI | 0 |
N#CC(=Cc1ccsc1)C(=O)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccsc1)c1ccc(Cl)cc1 | CI | 0 |
O=C(C=Cc1ccsc1)c1ccccc1 | CI | 0 |
N#CC(=Cc1ccc[nH]1)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc[nH]1)C(=O)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccc[nH]1)c1ccccc1 | CI | 0 |
N#CC(=Cc1cccnc1)C(=O)c1ccccc1 | CI | 0 |
O=C(C=Cc1cccnc1)c1ccccc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2cccnc2)cc1OC | CI | 0 |
CCOC(=O)C(=Cc1ccncc1)C(=O)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccncc1)c1ccccc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccncc2)cc1OC | CI | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccc(Cl)cc3Cl)c(O)nc2c1 | CI | 0 |
O=[N+]([O-])c1ccc2nc(C(=NNc3ccccc3)C(O)c3ccccc3Cl)c(O)nc2c1 | CI | 0 |
Oc1nc2cc(Cl)ccc2nc1C(=NNc1ccccc1)C(O)c1ccc(Cl)c(Cl)c1 | CI | 0 |
Cn1c(=O)c(C(c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 | CI | 0 |
COc1ccc(C(c2c(O)c3ccccc3n(C)c2=O)c2c(O)c3ccccc3n(C)c2=O)cc1 | CI | 0 |
Cn1c(=O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3n(C)c2=O)cc2ccccc21 | CI | 0 |
O=C(Nc1cccc(O)c1)C(=O)C1C(=O)NC(=S)NC1=O | CI | 0 |
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(=O)C1C(=O)NC(=S)NC1=O | CI | 0 |
O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)C(=O)C1C(=O)NC(=S)NC1=O | CI | 0 |
N#CC(C(=NNC(=N)N)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C(=NNC(C)(C)C)C(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | CI | 0 |
COC(=O)c1ccccc1NC(=O)C(=NNC(C)(C)C)C(C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | CI | 0 |
NN=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
NC(=O)NN=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(Br)cc1 | CI | 0 |
NC(=O)NN=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
CC1(C)C(=O)C(C)(C)C1=NNC(N)=S | CI | 0 |
CC1(C)C(=O)C(C)(C)C1=NN | CI | 0 |
COC(=O)NN=C1C(C)(C)C(=O)C1(C)C | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)C(O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)C(O)c2ccccc2Cl)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc(Cl)cc3nc2O)C(O)c2cccc([N+](=O)[O-])c2)cc1 | CI | 0 |
CC(C)C(OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl)C(C)C | CA | 1 |
CC(C)(C)OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl | CA | 1 |
CC(C)(C)ON=Cc1cc(NC(=S)c2ccccc2)ccc1Cl | CA | 1 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(Cl)cc2)=NNS(=O)(=O)c2ccc(C)cc2)s1 | CI | 0 |
COc1cc(C=CC(=NNS(=O)(=O)c2ccc(C)cc2)c2sc(NNC(C)=O)nc2C)ccc1O | CI | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(NC(C)=O)cc2)=NNS(=O)(=O)c2ccc(C)cc2)s1 | CI | 0 |
NC(=O)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccco1 | CI | 0 |
CN(C)N=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccco1 | CI | 0 |
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccco1 | CI | 0 |
COc1ccc(C(=NO)C(c2ccc(OC)cc2)C2C(=O)Oc3ccccc32)cc1 | CI | 0 |
COc1ccc(C(=NNC(N)=O)C(c2ccc(OC)cc2)C2C(=O)Oc3ccccc32)cc1 | CI | 0 |
COc1ccc(C(=NNC(=S)NN)C(c2ccc(OC)cc2)C2C(=O)Oc3ccccc32)cc1 | CI | 0 |
c1cc(-c2cn3ccsc3n2)ccn1 | CI | 0 |
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