smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2 | CI | 0 |
CC1=CC2OC3C(O)C(O)C(C)(C2(COC(=O)CCl)CC1)C31CO1 | CI | 0 |
CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(C(=O)O)CC1 | CI | 0 |
CC(=O)OCC12CC(OC(C)=O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2 | CI | 0 |
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC | CI | 0 |
CC1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C | CI | 0 |
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CCO | CI | 0 |
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C | CI | 0 |
CC(Br)C1CCC2c3[nH]c4ccccc4c3CCN2C1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 | CI | 0 |
COc1ccc(N(C)C(=O)N(C)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
Clc1ccccc1CSc1ccc2nncc(SCc3ccccc3Cl)c2c1 | CI | 0 |
Clc1ccc(CSc2ccc3nncc(SCc4ccc(Cl)cc4)c3c2)cc1 | CI | 0 |
Clc1ccc(CSc2ccc3nncc(SCc4ccc(Cl)cc4Cl)c3c2)c(Cl)c1 | CI | 0 |
Clc1ccc(CSc2ccc3nncc(SCc4ccc(Cl)c(Cl)c4)c3c2)cc1Cl | CI | 0 |
c1ccc(CSc2ccc3nncc(SCc4ccccc4)c3c2)cc1 | CI | 0 |
Nc1cc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 | CA | 1 |
CCOc1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)cc1C(=O)Nc1ccc(C2=NCCN2)cc1 | CM | 1 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(F)c(C(=O)Nc2ccc(C3=NCCN3)cc2)c1 | CI | 0 |
O=C(Nc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c1Cl | CM | 1 |
Nc1c(C(=O)Nc2ccc(C3=NCCN3)cc2)cccc1C(=O)Nc1ccc(C2=NCCN2)cc1 | CI | 0 |
CC1(c2ccc(Cl)cc2)OCC(CCl)O1 | CI | 0 |
COC(=O)C(CCCC1(c2ccccc2)OCCO1)C(C)=O | CI | 0 |
C=CC1(c2ccc(Cl)c(Cl)c2)OCCO1 | CI | 0 |
CCOC(=O)C1OC(c2ccccc2)OC1C(=O)OCC | CI | 0 |
COC(=O)C1OC(C)(c2ccccc2)OC1C(=O)OC | CI | 0 |
COCC12CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2 | CI | 0 |
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14 | CI | 0 |
COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1 | CI | 0 |
COCC12CN(C=O)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1 | CI | 0 |
COCC12CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C=O)C2 | CI | 0 |
COc1ccccc1OS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
Cc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | CM | 1 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(Cl)cc1 | CM | 1 |
O=[N+]([O-])c1ccccc1OS(=O)(=O)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1 | CM | 1 |
COc1c2c(cc3ccc(=O)oc13)C(Cl)C(Cl)O2 | CI | 0 |
COc1c2c(c(Cl)c3ccc(=O)oc13)CCO2 | CI | 0 |
COc1c2c(cc3ccc(=O)oc13)CCO2 | CI | 0 |
COc1c2c(c(N)c3ccc(=O)oc13)CCO2 | CI | 0 |
Cc1c(C)c2cc3c(cc2oc1=O)OCC3 | CI | 0 |
O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)nc4ccccc4c3O)cc2)cc1 | CI | 0 |
COc1cc(N=Nc2ccc(C(=O)N(C)C)cc2)c(C)cc1N=Nc1c(O)nc2ccccc2c1O | CI | 0 |
COc1ccc(N=Nc2cc(OC)c(N=Nc3c(O)nc4ccccc4c3O)cc2OC)cc1 | CI | 0 |
Cc1cc(N=Nc2c(O)nc3ccccc3c2O)ccc1N=Nc1ccc(C(=O)N(C)C)cc1 | CI | 0 |
COc1cc(N=Nc2c(O)nc3ccccc3c2O)c(OC)cc1N=Nc1ccccc1 | CI | 0 |
Nc1cccc2cn[nH]c12 | CI | 0 |
Cc1cc2c(C=O)n[nH]c2c(C#N)c1C | CI | 0 |
Cc1cc2c(CC(=O)O)n[nH]c2c(C(=O)O)c1C | CI | 0 |
Clc1cccc2[nH]ncc12 | CI | 0 |
O=[N+]([O-])c1ccc2[nH]ncc2c1Cl | CI | 0 |
COc1cc2c(cc1OC)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2 | CI | 0 |
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)NCC2 | CI | 0 |
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2 | CI | 0 |
COc1cc2c(cc1OC)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2 | CI | 0 |
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3OC)cc1)N(C)CC2 | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CCOC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 | CI | 0 |
CCOC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)c([N+](=O)[O-])c1 | CI | 0 |
Cc1ccc(N2C(=O)c3cccc4c(N)c(S(=O)(=O)O)cc(c34)C2=O)cc1 | CI | 0 |
CCN(CC)CCOc1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1 | CI | 0 |
O=C1OC(C(O)CO)C(O)=C1O | CI | 0 |
CC1OC(=O)C(O)=C1O | CI | 0 |
COC(CC1(OC)OC(=O)C=C1N)OC | CI | 0 |
CCCCC(C)CCCC1=C(O)C(CC(=O)O)OC1=O | CI | 0 |
O=C(O)CC1OC(=O)C(Br)=C1O | CI | 0 |
Nc1ccc(-c2nc3sc(-c4ccc(N)cc4)nc3s2)cc1 | CI | 0 |
COc1cc(-c2nc3sc(-c4ccc(O)c(OC)c4)nc3s2)ccc1O | CI | 0 |
COc1ccc(-c2nc3sc(-c4ccc(OC)c(OC)c4)nc3s2)cc1OC | CI | 0 |
c1ccc(-c2nc3sc(-c4ccccc4)nc3s2)cc1 | CI | 0 |
Oc1ccccc1-c1nc2sc(-c3ccccc3O)nc2s1 | CI | 0 |
Cc1cc(NCCCCCCNc2cc(C)nc3ccc(Cl)cc23)c2cc(Cl)ccc2n1 | CI | 0 |
Cc1cc(NCCCCCCNc2cc(C)nc3ccc(N)cc23)c2cc(N)ccc2n1 | CI | 0 |
CC(=O)O.Cc1cc(NCCCCCCNc2cc(C)nc3ccc(N)cc23)c2cc(N)ccc2n1 | CI | 0 |
Cc1cc(NCCCCCCNc2cc(C)nc3cc(N(C)C)ccc23)c2ccc(N(C)C)cc2n1 | CI | 0 |
Clc1ccc2c(NCCCCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 | CI | 0 |
O=C(O)C1CSCN1 | CI | 0 |
CCOC(=O)CC1(C)SCCN1C(=O)OCC | CI | 0 |
O=C(O)C1CSC(C(O)C(O)C(O)CO)N1 | CI | 0 |
O=C(O)C1CSC(C(O)CO)N1 | CI | 0 |
O=C(O)C1CSC(C(O)C(O)C(O)C(O)CO)N1 | CI | 0 |
Cc1ccc(NC(=S)Nc2ccc(C)cn2)nc1 | CI | 0 |
Cc1ccnc(NC(=S)Nc2cc(C)ccn2)c1 | CI | 0 |
Cc1cccc(NC(=S)Nc2cccc(C)n2)n1 | CI | 0 |
Cc1cccnc1NC(=S)Nc1ncccc1C | CI | 0 |
S=C(Nc1ccccn1)Nc1ccccn1 | CI | 0 |
CCCC1OP(N)(=O)OCC1CC | CI | 0 |
CCC1([N+](=O)[O-])COP(N)(=O)OC1 | CI | 0 |
CCOP1(=O)OCC(C(C)(C)C)CO1 | CI | 0 |
COP1(=O)OCC(C)(C)CO1 | CI | 0 |
COC(=O)NC(C(F)(F)F)(C(F)(F)F)P1(=O)OCCCO1 | CI | 0 |
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 | CI | 0 |
Cn1c2c(c3ccccc31)CCN1CC3CCCCC3CC21 | CI | 0 |
NNC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 | CI | 0 |
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC | CI | 0 |
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5cccc(OC)c45)C3CC21 | CI | 0 |
Oc1ncnc2sc(Nc3ccccc3)nc12 | CI | 0 |
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