smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1C(=O)C(Cl)=Cc1ccccc1 | CI | 0 |
c1ccc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3c3cccnc3)CC2)cc1 | CI | 0 |
Clc1cccc(N2CCN(CCCN3CCc4c([nH]c5ccccc45)C3c3cccnc3)CC2)c1 | CI | 0 |
O=C(CCN1CCN(c2ccccc2)CC1)N1CCc2c([nH]c3ccccc23)C1c1cccnc1 | CI | 0 |
O=C(CCN1CCN(c2cccc(Cl)c2)CC1)N1CCc2c([nH]c3ccccc23)C1c1cccnc1 | CI | 0 |
c1ccc(N2CCN(CCN3CCc4c([nH]c5ccccc45)C3c3cccnc3)CC2)cc1 | CI | 0 |
Clc1cccc(N2CCN(CCN3CCc4c([nH]c5ccccc45)C3c3cccnc3)CC2)c1 | CI | 0 |
O=C(CN1CCN(c2ccccc2)CC1)N1CCc2c([nH]c3ccccc23)C1c1cccnc1 | CI | 0 |
O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCc2c([nH]c3ccccc23)C1c1cccnc1 | CI | 0 |
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)c1nn(-c2ccc(F)cc2)c2nc3cc(Cl)c(Cl)cc3cc12 | CI | 0 |
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)c1nn(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3cc12 | CI | 0 |
C#Cc1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C#C)c3)C(=O)C42)c1 | CI | 0 |
N#Cc1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C#N)c3)C(=O)C42)c1 | CI | 0 |
O=C(NC(=O)c1c(Cl)nc2sccn12)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1nc2sccn2c1C(=O)NC(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CSC(=NC(=O)c1ccccc1Cl)SCCSC(=NC(=O)c1ccccc1Cl)SC | CI | 0 |
CSC(=NC(=O)c1ccccc1)SCCSC(=NC(=O)c1ccccc1)SC | CI | 0 |
COc1ccc2nc3cc(Cl)ccc3c(NCCC(=O)OCC(O)C(O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OCc3ccccc3)C(C=O)NC(C)=O)c2c1 | CI | 0 |
CC(=O)NC(C=O)C(OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OCc1ccccc1)C(O)C(O)COC(=O)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12 | CI | 0 |
CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)CC | CI | 0 |
CCC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)CC | CI | 0 |
COC12CC3CCC(C(C)c4ccc5c(c41)CC1C5CC(O)C4CC(O)CCC41C)N2C3 | CI | 0 |
CC1c2ccc3c(c2C2(O)CC4CCC1N2C4)CC1C3CC(O)C2CC(O)CCC21C | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)cccc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)ccc(Cl)c34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c4c(Nc5ccc(S(=O)(=O)Nc6cc(C)on6)cc5)c5ccccc5nc34)cc2)n1 | CI | 0 |
NC(=O)C(=O)NN=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2ccccc2c1 | CI | 0 |
O=C1Nc2ccccc2C1(O)CC(=NO)c1ccc2ccccc2c1 | CI | 0 |
O=C(NC1C(=O)NNC1c1cccc([N+](=O)[O-])c1)c1ccccc1 | CI | 0 |
O=C(NC1C(=O)NNC1c1ccccc1Cl)c1ccccc1 | CI | 0 |
O=C(Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl)c1ccncc1 | CI | 0 |
O=C(Cc1nc2ccccc2c(=O)n1-c1c(Cl)cccc1Cl)c1ccncc1 | CI | 0 |
CC1OC(n2cc(F)c(=O)[nH]c2=O)C=CC1O | CI | 0 |
CC1OC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)C=CC1O | CI | 0 |
Cl.O=C(C=Cc1ccco1)N1CCN(Cc2ccccc2)CC1 | CI | 0 |
Cl.O=C(C=Cc1ccc([N+](=O)[O-])o1)N1CCN(Cc2ccccc2)CC1 | CI | 0 |
Cc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2C)CC1 | CI | 0 |
O=C(c1cc(Cl)ccc1Cl)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 | CI | 0 |
CCCCCCCCCCCc1c2oc3ccc([N+](=O)[O-])cc3nc-2cc(Nc2cc([N+](=O)[O-])ccc2O)c1=O | CI | 0 |
CCCCCCCCCCCc1c2oc3ccccc3nc-2cc(Nc2ccccc2O)c1=O | CI | 0 |
COC1=CC23C=CC1C(c1ccccc1)C2=C(C)C(=O)N3C(=O)NC1CCCCC1 | CI | 0 |
CC1=C2C(c3ccccc3)C3C=CC2(C=C3C(F)(F)F)N(C(=O)NC2CCCCC2)C1=O | CI | 0 |
COc1ccc(C(=NNC(=O)C(N)=O)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(Cl)cccc32)cc1 | CI | 0 |
COc1ccc(C(=NNC(=O)NN)C(c2ccc(OC)cc2)C2(O)C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 | CI | 0 |
CCc1cccc(NC(=O)c2cc(C=Cc3ccccc3)nc(S)n2)c1 | CI | 0 |
Cc1ccc(C(=O)O)cc1NC(=O)c1cc(C=Cc2ccccc2)nc(S)n1 | CI | 0 |
O=C(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nc([N+](=O)[O-])cs1 | CI | 0 |
O=C(CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1nccs1 | CI | 0 |
CCCCNC1CCCCCC1O.Cl | CI | 0 |
C#CC1CCCCCC1O | CI | 0 |
COC(=O)C1CC(Sc2ccccc2)C(=O)C(C(=O)OC)C1 | CI | 0 |
COC(=O)C1CCC(=O)C(Sc2ccccc2)C1 | CI | 0 |
FC1OC2OC1C(OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1 | CI | 0 |
c1ccc(COC2C3COC(O3)C(OCc3ccccc3)C2OCc2ccccc2)cc1 | CI | 0 |
Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)CC2(O)c2ccccc2)cc1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2CC(O)(c3ccccc3)N(c3ccc(Cl)cc3)C2=O)cc1 | CI | 0 |
Cc1cc(CS(=O)(=O)C=Cc2ccccc2[N+](=O)[O-])c(CS(=O)(=O)C=Cc2ccccc2[N+](=O)[O-])cc1C | CI | 0 |
O=S(=O)(C=Cc1ccc(Cl)cc1Cl)Cc1ccccc1CS(=O)(=O)C=Cc1ccc(Cl)cc1Cl | CI | 0 |
O=C(Cc1ccccc1)Nc1ccccc1Cl | CI | 0 |
CC(O)(C(=O)N(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
O=C(c1ccccc1)c1cccc(C(=O)c2ccccc2)n1 | CI | 0 |
O=C(c1ccc(F)cc1)c1cccc(C(=O)c2ccc(F)cc2)n1 | CI | 0 |
CCOC(=O)C(c1ccccc1)c1cccc(C(C(=O)OCC)c2ccccc2)n1 | CI | 0 |
N#CC(c1ccc(Cl)cc1)c1cccc(C(C#N)c2ccc(Cl)cc2)n1 | CI | 0 |
O=C1Nc2ccccc2C1(O)Cc1ccccn1 | CI | 0 |
CSC1(Cc2ccccn2)C(=O)Nc2cccc([N+](=O)[O-])c21 | CI | 0 |
O=S1c2ccccc2N=C(c2ccc3ccccc3c2)CC1c1ccccc1F | CI | 0 |
O=S1c2ccccc2N=C(c2ccc3ccccc3c2)CC1c1ccccc1 | CI | 0 |
Cc1cccc(C)c1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NNC(=O)c2ccccc2O)C1=O | CI | 0 |
Cc1cc(Cl)ccc1N1C(=O)C(=O)C(c2nc3ccccc3s2)C(=NNC(=O)c2ccccc2O)C1=O | CI | 0 |
CC(O)C(C(=O)[O-])[N+]1=Cc2ccccc2[OH+][Co-2]12[OH+]c1ccccc1C=[N+]2C(C(=O)[O-])C(C)O | CI | 0 |
CC(C)(CO)[N+]1=Cc2ccccc2[OH+][Co-2]12[OH+]c1ccccc1C=[N+]2C(C)(C)CO | CI | 0 |
O=S(=O)([O-])c1ccc([N+]2=Cc3ccccc3[OH+][Co-2]23[OH+]c2ccccc2C=[N+]3c2ccc(S(=O)(=O)[O-])cc2)cc1 | CI | 0 |
O=S(O)(=[OH+])c1ccc2c(c1)[OH+][Co-2]1([OH+]c3cc(S(=O)(O)=[OH+])ccc3C=[N+]1c1ccccc1)[N+](c1ccccc1)=C2 | CI | 0 |
[K+].[N-]=[N+]=[NH+][Co-4]1([NH+]=[N+]=[N-])([NH+]=[N+]=[N-])([NH+]=[N+]=[N-])NCCN1 | CI | 0 |
O=[N+]([O-])[Co-4]1([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])NCCN1.[K+] | CI | 0 |
CCC1CC(C)=CCN1S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
CCC1C(C)C=CC(C)N1S(=O)(=O)c1ccc(C)cc1 | CI | 0 |
N=C1NCC(c2ccccn2)C1c1ccc(F)cc1 | CI | 0 |
COc1ccc(C2C(=N)NCC2c2ccccn2)cc1 | CI | 0 |
COc1ccc(C23C(=O)c4ccccc4N2OC2C(=O)N(c4ccccc4)C(=O)C23)cc1 | CI | 0 |
O=C1C2ON3c4ccccc4C(=O)C3(c3ccccc3)C2C(=O)N1c1ccccc1 | CI | 0 |
O=C(Cc1ccccc1[N+](=O)[O-])C(CO)c1ccccc1[N+](=O)[O-] | CI | 0 |
CCCCOC(=O)C(=O)C(CC(C(=O)Cc1ccccc1)c1ccccc1)C(=O)C=C(C)C | CI | 0 |
O=C1C(=NO)C2CCC1C2 | CI | 0 |
CC(C)(C)N=C1C(=O)C2(C)CCC1C2(C)C | CI | 0 |
CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1 | CI | 0 |
CC(=O)OCC1OC(c2c(OC(C)=O)cc(C)c3c(=O)cc(C(C(C)=O)=C(C)O)oc23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1CSCC(OC(C)=O)C1[N+](=O)[O-] | CI | 0 |
COC1SCC(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCC(=O)O)C(C)C)C(C)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O | CI | 0 |
COC(=O)C(C)N(C)C(=O)C(CC(N)=O)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(N)=O)C(=O)NCC(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(=O)O)C(=O)NCC(=O)O | CI | 0 |
O=CCC1C(=O)CC2CCCC21 | CI | 0 |
CCC(CCCCC1CCC2CC(=O)CC12)OC | CI | 0 |
CSC1=N[N+]2=CC(c3ccccc3)=[N+]3N=C(NC(Cc4ccccc4)C(=O)O)[SH+][Ni-2]23[SH+]1 | CI | 0 |
CSC1=N[N+]2=CC(c3ccccc3)=[N+]3N=C(NC(Cc4ccc(O)cc4)C(=O)O)[SH+][Ni-2]23[SH+]1 | CI | 0 |
COc1ccccc1C(=O)N(Cc1ccccc1)c1ccc(Cl)c(C(=O)OC(C)C)c1 | CI | 0 |
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