smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(NCc1ccccc1)c1cc2ccc(O)c(O)c2cn1 | CI | 0 |
O=C(NCc1ccccc1)c1cc2cc(O)c(O)cc2cn1 | CI | 0 |
Nc1ncnc2c1ncn2C1CC(CO)C(CO)C1 | CI | 0 |
Nc1nc(O)c2ncn(C3CC(CO)C(CO)C3)c2n1 | CI | 0 |
Nc1ncnc2c1ncn2C1CCC(CP(=O)(O)O)C1 | CI | 0 |
Nc1ncnc2c1ncn2C1CCC(COS(N)(=O)=O)C1 | CI | 0 |
COc1cc(C)cc2c(-c3c(O)cc(O)c4c3CC(C)NC4C)cc(-c3cc(-c4c(O)cc(O)c5c4CC(C)NC5C)c4cc(C)cc(OC)c4c3O)c(O)c12 | CA | 1 |
CC(=O)O.COc1cc(C)cc2c(-c3c(O)cc(O)c4c3CC(C)NC4C)cc(-c3cc(-c4c(O)cc(O)c5c4CC(C)NC5C)c4cc(C)cc(OC)c4c3O)c(O)c12 | CA | 1 |
CC1Cc2c(-c3cc(-c4cc(-c5c(O)cc(O)c6c5CC(C)NC6C)c5ccccc5c4O)c(O)c4ccccc34)c(O)cc(O)c2C(C)N1.O=C(O)C(F)(F)F | CM | 1 |
COc1cc(C)cc2c(-c3c(OC(C)=O)cc(OC(C)=O)c4c3CC(C)N(C(C)=O)C4C)cc(-c3cc(-c4c(OC(C)=O)cc(OC(C)=O)c5c4CC(C)N(C(C)=O)C5C)c4cc(C)cc(OC)c4c3O)c(O)c12 | CI | 0 |
CC(CCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.N | CM | 1 |
CC(CCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1)C1CCC2C3CCC4CC(F)(F)CCC4(C)C3CCC12C.N | CM | 1 |
COC(=O)c1cc(C(=CCCC(C)C2CCC3C4CCC5CCCCC5(C)C4CCC23C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CI | 0 |
COC(=O)c1cc(C(=CCCC(C)C2CCC3C4CCC5CC(F)(F)CCC5(C)C4CCC23C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | CI | 0 |
CC1=C(O)C(=O)C2C(=O)C1C(C)C2c1ccc(C)cc1 | CI | 0 |
CC1C2C=C(O)C(=O)C(C2=O)C1c1ccccc1 | CI | 0 |
CC1=C(O)C(=O)C2C(=O)C1C(C)C2c1ccccc1 | CI | 0 |
CC1=C(O)C(=O)C2C(=O)C1C(C)C2c1ccc(Cl)cc1 | CI | 0 |
CCCN1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)CSC1=S | CI | 0 |
CC(C)N1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)CSC1=S | CI | 0 |
CCCN1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccc(O)cc2)CSC1=S | CI | 0 |
CC(C)N1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccc(O)cc2)CSC1=S | CI | 0 |
CCCN1CN(C(C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c2ccc(O)cc2)CSC1=S | CI | 0 |
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N3CSC(=S)N(C(C)C)C3)C2SC1 | CI | 0 |
CCCN1CN(C(C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c2ccccc2)CSC1=S | CI | 0 |
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccccc3)N3CSC(=S)N(C(C)C)C3)C2SC1 | CI | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7cn6C)n5)ccc4C3CCC21C | CI | 0 |
Cn1cc2ccccc2c1-c1nc(F)nc(Oc2ccc3c(c2)CCC2C3CCC3(C)C(O)CCC23)n1 | CI | 0 |
Cn1cc2ccccc2c1-c1nc(F)nc(Oc2ccc3c(c2)CCC2C3CCC3(C)C(O)C(O)CC23)n1 | CI | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7ccccc7c(SCC)n6CCC)n5)ccc4C3CCC21C | CI | 0 |
Cn1cc2ccccc2c1-c1nc(F)nc(F)n1 | CI | 0 |
CCCn1c(SCC)c2ccccc2c1-c1nc(F)nc(F)n1 | CI | 0 |
CCCCCCn1c(SCC)c2ccccc2c1-c1nc(F)nc(F)n1 | CI | 0 |
Cn1cc2ccccc2c1-c1nc(N)nc(F)n1 | CI | 0 |
O=C1c2ccccc2C2C1N2C(=O)C(F)(F)F | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C1C2N1C(=O)CCCCl | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C1C2N1C(=O)NCCCl | CI | 0 |
COc1cc2c(c(OC)c1OC)C(=O)C1C2N1C(N)=O | CI | 0 |
O=c1cc(-c2ccccc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | CI | 0 |
O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCOc3ccc4c(=O)cc(-c5ccc(Cl)cc5)oc4c3)ccc12 | CI | 0 |
Cc1c(OCCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2C)ccc2c(=O)cc(-c3ccccc3)oc12 | CI | 0 |
O=c1cc(-c2ccccc2)oc2cc(OCC(O)COc3ccc4c(=O)cc(-c5ccccc5)oc4c3)ccc12 | CI | 0 |
O=C(C=Cc1ccc(OCCCOc2ccc(C=CC(=O)c3ccccc3)cc2)cc1)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccc(OCCCOc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)cc1)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCCCOc3ccc(C=CC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCCCOc3ccc(C=CC(=O)c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC | CI | 0 |
CC(C)=CC1CCc2ccccc2N1S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCc2cc(Cl)ccc21 | CI | 0 |
COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCCc2cc(Cl)ccc21 | CI | 0 |
COc1cc(CC2C(=O)OCC2C(OC(C)=O)c2ccc3c(c2)OCO3)c(Br)c(OC)c1OC | CI | 0 |
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1 | CI | 0 |
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc(O)cc1 | CI | 0 |
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1cccc(O)c1 | CI | 0 |
CN(C)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 | CI | 0 |
CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 | CI | 0 |
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc21 | CI | 0 |
CCN(CC)CCC1CCCCN1CC(=O)N1c2ccccc2NC(=O)c2ccccc21 | CI | 0 |
CCOC(=O)c1c2ccc(C=CC(=O)OC)ccc-2c(C(=O)OCC)c1N | CI | 0 |
COC(=O)C=C(C(=O)OC)c1c(C)cc2c(C)cc(C)cc(C)c1-2 | CI | 0 |
COC(=O)C=C(C(=O)OC)c1c(C)c(C)c2c(C)cc(C)cc(C)c1-2 | CI | 0 |
COC(=O)C=C(C(=O)OC)c1cc(C)c2cc(C(C)C)ccc(C)c1-2 | CI | 0 |
CCOc1ccccc1NC(=O)C(=O)C1C(=O)Nc2ccccc2S1=O | CI | 0 |
COc1ccccc1NC(=O)C(=O)C1C(=O)Nc2ccccc2S1=O | CI | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C1C(=O)Nc2ccccc2S1=O | CI | 0 |
CCOc1ccc(NC(=O)C(=O)C2C(=O)Nc3ccccc3S2=O)cc1 | CI | 0 |
Clc1ccc2c(c1)-c1c3c(nn1-c1ccccc1)-c1ccccc1SC3O2 | CI | 0 |
Fc1ccc2c(c1)SC1Oc3ccccc3-c3c1c-2nn3-c1ccccc1 | CI | 0 |
COc1cccc2c1OC1Sc3ccccc3-c3nn(-c4ccccc4)c-2c31 | CI | 0 |
Cc1ccc2c(c1)-c1c3c(nn1-c1ccccc1)-c1ccccc1SC3O2 | CI | 0 |
COc1cccc(NC(=O)C(CC(=O)CC(c2ccccc2)c2c(O)c3ccccc3oc2=O)=NNC(C)(C)C)c1OC | CI | 0 |
Cc1cccc(C)c1NC(=O)C(CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NO | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C(CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NO | CI | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NO | CI | 0 |
CCOC(OC1=C(C#N)CCCC1)C(CC)[Se]c1ccccc1 | CI | 0 |
CCOC(=O)C1=C(OC(OCC)C(CC)[Se]c2ccccc2)CCCC1 | CI | 0 |
CCOC(OC1=C(C#N)CCCC1)C(CC)[Se]c1ccccc1[N+](=O)[O-] | CI | 0 |
CCOC(OC1=C(C#N)CCCC1)C(C)[Se]c1ccccc1 | CI | 0 |
CCNC1C2C3CC4C5CC(C42)C1(C)C53 | CI | 0 |
CCCCNC1C2C3CC4C5CC(C42)C1(C)C53.Cl | CI | 0 |
CCCC(=O)NC1C2C3CC4C5CC(C42)C1(C)C53 | CI | 0 |
CC1(O)C2C3CC4C5C3C1C(O)(C5Br)C42 | CI | 0 |
CCC1=C(CC)C1(C#N)[N+](=O)[O-] | CI | 0 |
CC1=C(C)C1[N+](=O)[O-] | CI | 0 |
CCCCC1=CC1(C#N)[N+](=O)[O-] | CI | 0 |
CCOC(=O)C1C=C1C(C)(C)O | CI | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)n(C)c1.[NaH] | CM | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)n(C)c1.[NaH] | CI | 0 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)ccc45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc23)n(C)c1.[NaH] | CA | 1 |
Cn1cc(NC(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4ccc(P(=O)(O)O)c5cc(P(=O)(O)O)ccc45)n(C)c3)n(C)c2)cc1C(=O)Nc1cc(C(=O)Nc2ccc(P(=O)(O)O)c3cc(P(=O)(O)O)ccc23)n(C)c1.[NaH] | CA | 1 |
O=S1(O)=NN=C(NCc2ccc(Cl)cc2)c2ccccc21 | CI | 0 |
O=S1(O)=NN=C(NCc2ccc(F)cc2)c2ccccc21 | CI | 0 |
O=S1(O)=NN=C(NCc2ccc(Cl)c(Cl)c2)c2ccccc21 | CI | 0 |
O=[N+]([O-])c1ccc(CNC2=NN=S(=O)(O)c3ccccc32)cc1 | CA | 1 |
COc1nc2nc(C(O)C(O)CO)cnc2c(=O)n1C | CI | 0 |
COc1nc2nccnc2c(=O)n1C | CI | 0 |
COc1nc2ncc(C(O)C(O)CO)nc2c(=O)n1C | CI | 0 |
COc1nc2ncc(C(OC(C)=O)C(COC(C)=O)OC(C)=O)nc2c(=O)n1C | CI | 0 |
CCOC(=O)C(=Cc1ccc(N(CCC#N)CCC#N)cc1C)NC(=O)C=Cc1ccccc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C(NC(=O)C=Cc1ccccc1)C(N)=O | CI | 0 |
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