smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)o2)cc1 | CI | 0 |
COc1cccc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)o2)c1 | CI | 0 |
COc1ccc(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1 | CI | 0 |
CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1 | CI | 0 |
Cc1cn(C2CC3C(COCN3O)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2CC3C(COC(C)(C)N3O)O2)c(=O)[nH]c1=O | CA | 1 |
CCCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O | CM | 1 |
CCOC(=O)CCC1(C)OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O | CI | 0 |
CSCCC1OCC2OC(n3ccc(=O)[nH]c3=O)CC2N1O | CI | 0 |
Cc1cn(C2CC3C(COC(C)N3O)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC3C(COC(CCl)N3O)O2)c(=O)[nH]c1=O | CI | 0 |
CCSC(CCCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O)SCC | CI | 0 |
Cc1cn(C2CC3C(COC(CCN=[N+]=[N-])N3O)O2)c(=O)[nH]c1=O | CM | 1 |
Cc1cn(C2CC3C(COC(C(Cl)Cl)N3O)O2)c(=O)[nH]c1=O | CI | 0 |
CCCCCCCCCCCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O | CI | 0 |
Cc1cn(C2CC3C(COC(CC[Se]C#N)N3O)O2)c(=O)[nH]c1=O | CM | 1 |
C[Se]CCC1OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2N1O | CA | 1 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(Cl)c(Cl)c2)s1 | CI | 0 |
CCOc1ccc(C=CC(=O)c2sc(NNC(C)=O)nc2C)cc1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(NC(C)=O)cc2)s1 | CI | 0 |
CC(=O)NNc1ncc(C(=O)C=Cc2ccccc2C)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(Cl)cc2)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccc(N(C)C)cc2)s1 | CI | 0 |
Cc1ccc(C=CC(=O)c2sc(C(N)=S)nc2C)cc1 | CI | 0 |
CC(=O)Nc1ccc(C=CC(=O)c2sc(C(N)=S)nc2C)cc1 | CI | 0 |
Cc1nc(C(N)=S)sc1C(=O)C=Cc1cccc(O)c1 | CI | 0 |
COc1cc(C=CC(=O)c2sc(NNC(C)=O)nc2C)ccc1O | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2ccccc2Cl)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)C=Cc2cccc([N+](=O)[O-])c2)s1 | CM | 1 |
COc1cccc(C=CC(=O)c2sc(C(N)=S)nc2C)c1O | CI | 0 |
O=C(O)c1ccc(CS(=O)c2ccccc2)c([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(S(=O)Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(S(=O)Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1 | CI | 0 |
O=C(O)c1ccc(CS(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 | CI | 0 |
Nc1ccc(S(=O)Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1 | CI | 0 |
O=C(O)c1ccc(CS(=O)c2ccccc2C(=O)O)c([N+](=O)[O-])c1 | CI | 0 |
CCOC(=O)c1ccc(CS(=O)c2ccccc2)c([N+](=O)[O-])c1 | CI | 0 |
CCOC(=O)c1ccc(CS(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1 | CI | 0 |
CCOC(=O)c1ccc(CS(=O)c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1 | CI | 0 |
CCOC(=O)c1ccc(CS(=O)c2ccc(N)cc2)c([N+](=O)[O-])c1 | CI | 0 |
CCOC(=O)c1ccc(CS(=O)c2ccc(C)cc2)c([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(S(=O)Cc2cc(OC)ccc2OC)cc1 | CI | 0 |
COc1cc(CS(=O)c2ccc(O)cc2)cc(OC)c1OC | CI | 0 |
CCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(N)C(O)C1O | CI | 0 |
CCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(N)C(O)C1O | CI | 0 |
CCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(N)C(OC(=O)CCCCCCC)C1O | CI | 0 |
CCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(N)C(OC(=O)CCCCCCCCC)C1O | CI | 0 |
CCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(N)C(OC(=O)CCCCCCCCCCC)C1O | CI | 0 |
CCCCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(N)C(OC(=O)CCCCCCCCCCCCC)C1O | CI | 0 |
CC1OC(n2cc(F)c(=O)[nH]c2=O)CCC1O | CI | 0 |
CC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)N(CCCl)N=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(NC(=O)N(CCCl)N=O)C(O)C1O | CI | 0 |
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2cc(I)c(=O)[nH]c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2cc([N+](=O)[O-])c(=O)[nH]c2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=c1[nH]c(=O)n(C2OC(CO)C(O)C(F)C2O)cc1F | CM | 1 |
CCc1cccc(C(C)CC)c1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | CI | 0 |
CCOc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)cc1 | CI | 0 |
Cc1cccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)c1C | CI | 0 |
Cc1c(Cl)cccc1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | CI | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | CI | 0 |
O=C(CC1C(=O)Nc2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
Cc1ccc(C)c(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)c1 | CI | 0 |
Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)c(C)c1 | CI | 0 |
CCc1cccc(C)c1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | CI | 0 |
Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)cc1C | CI | 0 |
O=C(CC1C(=O)Nc2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1cccc(C(C)C)c1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | CI | 0 |
O=C(CC1C(=O)Nc2ccccc2S1(=O)=O)Nc1cccc(Cl)c1 | CI | 0 |
O=C(Nc1ccccc1)c1cc2cc(N=Nc3ccc(Br)cc3)ccc2oc1=O | CI | 0 |
Cc1cccc(NC(=O)c2cc3cc(N=Nc4ccc(Br)cc4)ccc3oc2=O)c1 | CI | 0 |
O=C(Nc1ccccc1Cl)c1cc2cc(N=Nc3ccc(Br)cc3)ccc2oc1=O | CI | 0 |
O=C(Nc1ccc(Cl)cc1)c1cc2cc(N=Nc3ccc(Br)cc3)ccc2oc1=O | CI | 0 |
COc1ccc(NC(=O)c2cc3cc(N=Nc4ccc(Br)cc4)ccc3oc2=O)cc1 | CI | 0 |
CCOc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccc(OC)cc4)cc3c2)cc1 | CI | 0 |
CCOc1ccccc1N=Nc1ccc2oc(=O)c(C(=O)Nc3cccc(C)c3)cc2c1 | CI | 0 |
Cc1cccc(NC(=O)c2cc3cc(N=Nc4ccccc4Cl)ccc3oc2=O)c1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1)c1cc2cc(N=Nc3ccccc3Cl)ccc2oc1=O | CI | 0 |
COc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccccc4)cc3c2)cc1 | CI | 0 |
COc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccccc4C)cc3c2)cc1 | CI | 0 |
COc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccc(Cl)cc4)cc3c2)cc1 | CI | 0 |
COc1ccc(N=Nc2ccc3oc(=O)c(C(=O)Nc4ccc(OC)cc4)cc3c2)cc1 | CI | 0 |
N#CC(C#N)c1ccc(C(=O)N2CCCC2CO)cc1 | CI | 0 |
[N-]=[N+]=CC(=O)C1CCCN1C(=O)c1ccccc1 | CI | 0 |
CCN(CC)C(=O)C1CC(O)CN1C(=O)c1ccc(OC)c(OC)c1 | CI | 0 |
COc1cc(C(=O)N2CC(O)CC2C(=O)O)cc(OC)c1OC | CI | 0 |
O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC1 | CI | 0 |
CNc1cc([N+](=O)[O-])ccc1C(=O)N1CCCC1CO | CI | 0 |
COC(=O)C1CC(O)CN1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CNc1cc(N)ccc1C(=O)N1CCCC1CO | CI | 0 |
Nc1ccc(C(=O)N2CCCC2CO)c(N)c1 | CI | 0 |
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