smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)S(=O)(=O)C2c2ccccc2)cc1 | CI | 0 |
COc1cc(C=C2C(=O)N(c3ccc(NC(C)=O)cc3)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2C(=O)N(c3cccc(NC(C)=O)c3)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
COc1ccc(NC(C)=O)cc1N1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)C1c1ccccc1 | CI | 0 |
COc1cc(C=C2C(=O)N(c3cc(Cl)ccc3Cl)C(c3ccccc3)S2(=O)=O)cc(OC)c1OC | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1cccc(Cl)c1 | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1ccccc1 | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1ccccc1Cl | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1ccc(Cl)cc1 | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)SC2c2ccccc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)SC2c2ccccc2)cc1 | CI | 0 |
CC(=O)Nc1cccc(N2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)SC2c2ccccc2)c1 | CI | 0 |
COc1ccc(NC(C)=O)cc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)SC1c1ccccc1 | CI | 0 |
O=C1C(=Cc2cccc(Oc3ccccc3)c2)SC(c2ccccc2)N1c1cc(Cl)ccc1Cl | CI | 0 |
COc1ccccc1N1C(=O)C(=Cc2cccc(Oc3ccccc3)c2)SC1c1ccccc1 | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(c3cccc(Cl)c3)C2=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(c3ccccc3Cl)C2=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC | CI | 0 |
COc1ccccc1N1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)SC1c1ccccc1 | CI | 0 |
COc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)c(OC)c3)SC2c2ccccc2)cc1 | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(c3ccc(NC(C)=O)cc3)C2=O)cc(OC)c1OC | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(c3cccc(NC(C)=O)c3)C2=O)cc(OC)c1OC | CI | 0 |
COc1ccc(NC(C)=O)cc1N1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)SC1c1ccccc1 | CI | 0 |
COc1cc(C=C2SC(c3ccccc3)N(c3cc(Cl)ccc3Cl)C2=O)cc(OC)c1OC | CI | 0 |
O=C1c2cccnc2S(=O)(=O)N1c1ccc(Br)cc1 | CI | 0 |
Cc1cnc2c(c1)C(=O)N(c1ccc(Br)cc1)S2(=O)=O | CI | 0 |
O=C1c2cc([N+](=O)[O-])cnc2S(=O)(=O)N1c1ccc(Br)cc1 | CI | 0 |
Cc1cnc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)S2(=O)=O | CI | 0 |
O=C1c2cccnc2S(=O)(=O)N1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCCCc1ccc(N2C(=O)c3cc([N+](=O)[O-])cnc3S2(=O)=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)c3cc(C)cnc3S2(=O)=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)c3cc([N+](=O)[O-])cnc3S2(=O)=O)cc1 | CI | 0 |
CCCCc1ccc(N2C(=O)c3cc(C)cnc3S2(=O)=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)c3cccnc3S2(=O)=O)cc1 | CI | 0 |
CCCCc1ccc(N2C(=O)c3cccnc3S2(=O)=O)cc1 | CI | 0 |
CC(C)n1c(=O)[nH]n(-c2ccccc2)c1=O | CI | 0 |
CC(C)n1c(=O)n(-c2ccccc2)n(C(C)(C)C)c1=O | CI | 0 |
CC(C)(C)n1c(=O)n(-c2ccccc2)n(C(C)(C)C)c1=O | CI | 0 |
Cc1c(C)c(C)c(-n2[nH]c(=O)n(C)c2=O)c(C)c1C | CI | 0 |
COc1ccc(-n2[nH]c(=O)n(C)c2=O)cc1 | CI | 0 |
CC(=O)Nc1ccc(-n2[nH]c(=O)n(C)c2=O)cc1 | CI | 0 |
Cc1cc(C)c(C)c(-n2[nH]c(=O)n(C)c2=O)c1C | CI | 0 |
Cc1c(C)c(C)c(-n2c(=O)n(C)c(=O)n2C(C)(C)C)c(C)c1C | CI | 0 |
Cc1cc(C)c(-n2[nH]c(=O)n(C)c2=O)c(C)c1 | CI | 0 |
COc1ccccc1-n1c(=O)n(C)c(=O)n1C(C)(C)C | CI | 0 |
COc1cc(OC)c(-n2[nH]c(=O)n(C)c2=O)c(OC)c1 | CI | 0 |
CC(=O)O.Cc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3ccccc3)C2)cc1 | CI | 0 |
Nc1ncnc2c1N=C(c1ccccc1)CC(c1ccccc1)N2 | CI | 0 |
Cc1ccc(C2=Nc3c(N)nc(N)nc3NC(c3ccccc3)C2)cc1 | CI | 0 |
COc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccccc1)=N2 | CI | 0 |
CSc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccccc1)=N2 | CI | 0 |
COc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccc(Cl)cc1)=N2 | CI | 0 |
CSc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccc(Cl)cc1)=N2 | CI | 0 |
COc1ccc(C2=Nc3c(O)nc(OC)nc3NC(c3ccccc3)C2)cc1 | CI | 0 |
COc1ccc(C2=Nc3c(O)nc(SC)nc3NC(c3ccccc3)C2)cc1 | CI | 0 |
COc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccc([N+](=O)[O-])cc1)=N2 | CI | 0 |
CSc1nc(O)c2c(n1)NC(c1ccccc1)CC(c1ccc([N+](=O)[O-])cc1)=N2 | CI | 0 |
Cc1ccc(-c2n[nH]c(=O)n2N)cc1 | CI | 0 |
Nn1c(-c2ccccc2)n[nH]c1=O | CI | 0 |
CNn1c(-c2ccccc2)n[nH]c1=O | CM | 1 |
O=c1[nH]nc(-c2ccccc2)n1O | CI | 0 |
Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1 | CI | 0 |
O=c1[nH]nc(-c2cccc(Br)c2)[nH]1 | CI | 0 |
O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)[nH]1 | CI | 0 |
O=c1[nH]nc(-c2cccc([N+](=O)[O-])c2)[nH]1 | CI | 0 |
Cc1ccc(-c2n[nH]c(=O)[nH]2)cc1[N+](=O)[O-] | CI | 0 |
CNn1c(-c2ccc(C)cc2)n[nH]c1=O | CM | 1 |
CC(=O)N(C(C)=O)n1c(-c2ccccc2)n[nH]c1=O | CI | 0 |
CCc1n[nH]c(=O)n1N | CI | 0 |
CNn1c(C)n[nH]c1=O | CI | 0 |
C=O.NNCCc1n[nH]c(=O)n1N | CI | 0 |
CC=Nn1c(C)n[nH]c1=O | CI | 0 |
CCc1n[nH]c(=O)[nH]1 | CI | 0 |
CCc1n[nH]c(=O)n1O | CI | 0 |
CCc1n[nH]c(=O)n1CC | CI | 0 |
CCc1n[nH]c(=O)n1NC(=O)CCCC(=O)O | CI | 0 |
CCc1n[nH]c(=O)n1NC(=O)C=CC(=O)O | CI | 0 |
CCc1n[nH]c(=O)n1CCO | CI | 0 |
CC(C)Nc1n[nH]c(=O)n1C(C)C | CI | 0 |
CCCCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)NC(F)(F)F)cc2)n1 | CI | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F | CI | 0 |
CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)CC(C)C)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F | CI | 0 |
CC(C)CC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F | CI | 0 |
CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F | CI | 0 |
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 | CI | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccc(OC)cc1 | CM | 1 |
COc1ccc(C(=O)Nc2sc(SC)nc2C(N)=O)cc1 | CI | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccc(Cl)cc1 | CI | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
CCOC(=O)c1nc(SC)sc1NC(=O)c1ccccc1N | CI | 0 |
CCCNC(=O)c1nc(SC)sc1NC(=O)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
CSc1nc(C(N)=O)c(NC(=O)c2ccccc2)s1 | CI | 0 |
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