smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CN1C(=O)C(O)CC1c1ccccc1C(F)(F)F | CI | 0 |
CN1C(=O)C(O)CC1c1cccc(C(F)(F)F)c1 | CI | 0 |
CN1C(=O)C(O)CC1c1ccc(C(F)(F)F)cc1 | CI | 0 |
CCOC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | CI | 0 |
O=C(O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | CI | 0 |
COc1cc(OC)cc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)c1 | CI | 0 |
COc1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | CI | 0 |
COc1cc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc(OC)c1OC | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)OCC | CI | 0 |
O=C(O)CCC(NC(=O)c1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1)C(=O)O | CI | 0 |
N#Cc1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | CI | 0 |
Fc1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | CI | 0 |
Cc1nc2ccc(NC3OC(CO)C(O)C(O)C3O)cc2c(=O)n1-c1ccccc1 | CI | 0 |
CC(=O)OCC1OC(Nc2ccc3nc(C)n(-c4ccccc4)c(=O)c3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1nc2ccc(NC3OCC(O)C(O)C3O)cc2c(=O)n1-c1ccccc1 | CI | 0 |
Cc1cccc(-n2c(C)nc3ccc(NC4OC(CO)C(O)C(O)C4O)cc3c2=O)c1 | CI | 0 |
COc1ccc(-n2c(C)nc3ccc(NC4OC(CO)C(O)C(O)C4O)cc3c2=O)cc1 | CI | 0 |
COc1ccc(-n2c(C)nc3ccc(NC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 | CI | 0 |
CC(=O)OCC1OC(Nc2ccc3nc(C)n(-c4cccc(C)c4)c(=O)c3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-n2c(C)nc3ccc(NC4OCC(O)C(O)C4O)cc3c2=O)cc1 | CI | 0 |
COc1ccc(-n2c(C)nc3ccc(NC4OCC(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 | CI | 0 |
CC(=O)Oc1ccc2c(-c3ccccc3)c(Oc3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
O=c1oc2ccccc2c(-c2ccc(O)cc2)c1Oc1ccccc1 | CI | 0 |
O=c1oc2ccccc2c(-c2ccc(O)cc2)c1Oc1ccc(Cl)cc1 | CI | 0 |
COc1ccc2c(-c3ccc(O)cc3)c(Oc3ccccc3)c(=O)oc2c1 | CI | 0 |
COc1ccc2c(-c3ccc(O)cc3)c(Oc3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
CN(C)CCOc1ccc(-c2c(Oc3ccccc3)c(=O)oc3ccccc23)cc1 | CI | 0 |
CN(C)CCOc1ccc(-c2c(Oc3ccc(Cl)cc3)c(=O)oc3ccccc23)cc1 | CI | 0 |
COc1ccc2c(-c3ccc(OCCN(C)C)cc3)c(Oc3ccccc3)c(=O)oc2c1 | CI | 0 |
COc1ccc2c(-c3ccc(OCCN(C)C)cc3)c(Oc3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
COC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 | CI | 0 |
CC(C)OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 | CI | 0 |
CC(C)(C)OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 | CI | 0 |
NC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1 | CM | 1 |
CC(C)C(OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1)C(C)C | CI | 0 |
CC(C)(C)OC(=O)c1ccc(NCC2=C(Br)C(=O)C=CC2=O)cc1 | CI | 0 |
COC(=O)c1ccc(NCC2=C(Br)C(=O)C=CC2=O)cc1Cl | CI | 0 |
CC(C)OC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1Cl | CI | 0 |
COC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1O | CI | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2ccccc2oc1=O | CI | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc([N+](=O)[O-])ccc2oc1=O | CI | 0 |
Cc1ccc2oc(=O)c(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2c1 | CI | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc(Cl)ccc2oc1=O | CI | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2cc(Br)cc(Br)c2oc1=O | CI | 0 |
CCN(CC)c1ccc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc2c1 | CI | 0 |
O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cc2ccc(O)cc2oc1=O | CI | 0 |
CCCCCCc1cc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc2cc1O | CI | 0 |
C=CCc1cccc2cc(C(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)c(=O)oc12 | CI | 0 |
CC(NNC(=O)c1ccncc1)c1ccccc1 | CI | 0 |
CC(NNC(=O)c1ccncc1)c1cccc(C(F)(F)F)c1 | CI | 0 |
CC(NNC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1 | CI | 0 |
CC(NNC(=O)c1ccncc1)c1ccc(Cl)cc1Cl | CI | 0 |
COc1ccc(C(C)NNC(=O)c2ccncc2)cc1F | CI | 0 |
COc1ccc(C(C)NNC(=O)c2ccncc2)c(OC)c1 | CI | 0 |
COc1ccc(C(C)NNC(=O)c2ccncc2)cc1OC | CI | 0 |
CC(NNC(=O)c1ccncc1)c1ccc(F)cc1 | CI | 0 |
O=C(NNC(c1ccccc1)C(F)(F)F)c1ccncc1 | CI | 0 |
CC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCCC5)C3)CCCC2 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCCC5)C3)CCCC2 | CI | 0 |
CC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(C)=O)c3C1)CCCC4)CCCC2 | CI | 0 |
O=Cc1c2c(cc3c1CC1(C3)Cc3cc4c(c(C=O)c3C1)CCCC4)CCCC2 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)OC)c3C1)CCCC4)CCCC2 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(c(C(C)=O)c4C1)CCCC5)C3)CCCC2 | CI | 0 |
COC(=O)c1c2c(cc3c1CC1(Cc4cc5c(c(C=O)c4C1)CCCC5)C3)CCCC2 | CI | 0 |
CCc1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(=O)OC)c3C1)CCCC4)CCCC2 | CI | 0 |
O=C(c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCCC5)C3)CCCC2)C(Br)Br | CI | 0 |
Cc1ccc2cc(NC(=O)CBr)c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc(NC(=O)CBr)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
CC(=O)Nc1cc2ccc(C)[n+]3c2c2c1ccc(C)[n+]2[Cu-3]31[n+]2c(C)ccc3cc(NC(C)=O)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1ccc2cc(N)c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc(N)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1c(C)c2ccc3c(C)c(C)c(C)[n+]4c3c2[n+](c1C)[Cu-3]41[n+]2c(C)c(C)c(C)c3ccc4c(C)c(C)c(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1ccc2cc(NC(=O)CN)c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc(NC(=O)CN)c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1ccc2cc([N+](=O)[O-])c3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3cc([N+](=O)[O-])c4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1ccc2ccc3ccc(C)[n+]4c3c2[n+]1[Cu-3]41[n+]2c(C)ccc3ccc4ccc(C)[n+]1c4c32.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1c[n+]2c3c(ccc4c(C)c(C)c(C)[n+](c43)[Cu-3]23[n+]2cc(C)c(C)c4ccc5c(C)c(C)c(C)[n+]3c5c42)c1C.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
Cc1c[n+]2c3c(ccc4c(C)c(C)c[n+](c43)[Cu-3]23[n+]2cc(C)c(C)c4ccc5c(C)c(C)c[n+]3c5c42)c1C.O=C1OC(C(O)C[O-])C(O)=C1O | CI | 0 |
COc1cc2c(cc1OC)C1c3ccccc3CCN1CCC2.[O-][Cl+3]([O-])([O-])O | CI | 0 |
COc1ccc2c(c1)CCCN1CCc3cc(OC)c(OC)cc3C21 | CI | 0 |
COc1ccc2c(c1)CCCN1CCc3ccccc3C21.Cl | CI | 0 |
c1ccc2c(c1)CCCN1CCc3ccccc3C21 | CI | 0 |
COc1cc2c(cc1OC)C1c3ccccc3CCCN1CC2 | CI | 0 |
COc1ccc2c(c1)C1c3cc(OC)c(OC)cc3CCN1CCC2 | CI | 0 |
COc1ccc2c(c1)CCN1CCCc3ccccc3C21.Cl | CI | 0 |
COc1ccc2c(c1)C1c3ccccc3CCN1CCC2 | CI | 0 |
COc1ccc2c(c1)CCN1CCCc3ccc(OC)cc3C21 | CI | 0 |
COC(=O)N1C2C(CC1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 | CI | 0 |
COC(=O)C1CC2c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC | CI | 0 |
COC(=O)C1CC2(Br)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC | CI | 0 |
C=CCC12CC(C(=O)OC)N(C(=O)OC)C1N(S(=O)(=O)c1ccccc1)c1ccccc12 | CI | 0 |
COC(=O)C1CC2(CC=O)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC | CI | 0 |
COC(=O)C1CC2(CC=C(C)C)c3ccccc3N(S(=O)(=O)c3ccccc3)C2N1C(=O)OC | CI | 0 |
COC(=O)N1CCC2(CC=C(C)C)c3ccccc3N(S(=O)(=O)c3ccccc3)C12 | CI | 0 |
CC(C)=CCC12CCNC1N(S(=O)(=O)c1ccccc1)c1ccccc12 | CI | 0 |
CC(C)=CCC12CCN(C)C1N(S(=O)(=O)c1ccccc1)c1ccccc12 | CI | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1)SC(=N)N2 | CM | 1 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1O)SC(=N)N2 | CI | 0 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)c2ccncc2)cc1 | CI | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccc(Cl)cc1)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1ccccc1[N+](=O)[O-])SC(=N)N2 | CI | 0 |
Cc1nn(C(=O)c2ccncc2)c2c1C(c1cccc([N+](=O)[O-])c1)SC(=N)N2 | CI | 0 |
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