smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)c1c(C)cc2c(c1O)C1(O)C(=O)c3cc4c(c(O)c3C(=O)C1(OC)C(O)C2)C(=O)C=C(NC1OC(C)C(OC)C(O)C1OC)C4=O | 0 |
Cc1ccc(C2(C)CCC(C(C)(C)O)OO2)cc1 | 0 |
O=[N+]([O-])c1cc(C(F)(F)F)cc2c1SC1=Nc3ccccc3CN12 | 0 |
O=c1nc2sc3ccc4ccccc4c3n2[nH]c1=O | 0 |
O=C(O)C1CCC(=O)N1S(=O)(=O)c1ccccc1 | 0 |
CC(C)CC(NC(=O)c1cccc(O)c1O)C(=O)NCc1cc(CNC(=O)C(CC(C)C)NC(=O)c2cccc(O)c2O)cc(CNC(=O)C(CC(C)C)NC(=O)c2cccc(O)c2O)c1 | 0 |
COC1=CC(=O)OC(C=C(C)C=CC2=C(C)CCCC2(C)C)C1 | 0 |
CC(C=CC1=C(C)CCCC1(C)C)=CC1CC(N(C)C)=CC(=O)O1 | 0 |
COCCOc1cc(C)cc(C=C(C)C=CC2=C(C)CCCC2(C)C)n1 | 0 |
CC1=C(C=CC2=CC(=CC(=O)O)CC(C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1 | 0 |
CC1CC2CC(=O)CC3(C1)C2CCCN3CCCO | 0 |
CC1(C)OC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)O1 | 0 |
COC(OC)C(C)C(O)C(C)(O)C1OC(C)(C)OC(C(C)C=C(C)C)C1C | 0 |
COC(C(=O)NCCCCNC(=O)C(OC)c1ccccc1)c1ccccc1 | 0 |
O=C1CC2CCCC23CC2(CCN13)OCCO2 | 0 |
CCOC(=O)CC1C(=O)CC2CC(C)CC(=O)C21CCC#N | 0 |
C=C1CC2CC(C)CC(O)C2(CCCN)C1O | 0 |
C=C1CC2CC(C)CC(O)C2(CCCNC(=O)CCOCc2ccccc2)C1O | 0 |
COC(=O)CCC(=O)CC1CC(=O)C2CCCN12 | 0 |
CCOC(=O)C(CCC=Cc1ccccc1)N1CCCC1C(=O)OC | 0 |
CC(C)CC12CC3CCC(CNC1=O)C32C | 0 |
CC1CC(=O)C2=CCCC3(SCCCS3)C2C1CO | 0 |
C=CC(C)C1(CCCOCc2ccccc2)C(=S)N2CCC3(CC24CCCC14)OCCO3 | 0 |
CCOC(=O)C=C1C(CCCOCc2ccccc2)C2CCCC23CC2(CCN13)OCCO2 | 0 |
N#CC1(C#N)C(c2ccccc2)C=CC12OCCCO2 | 0 |
Cl.Cn1cc(NC(=O)C2CCC(=N)N2)cc1C(=O)NCCC(=N)N | 0 |
Cl.Cn1cc(NC(=O)c2cc(NC(=O)C3CCC(=N)N3)c[nH]2)cc1C(=O)NCCC(=N)N | 0 |
CC(C)NCC(O)COC(=O)c1cccs1.Cl | 0 |
O=C(OCC1CO1)c1cccs1 | 0 |
COc1ccc(CCNCc2cccc(OC)c2OC)cc1OC | 0 |
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c(C(F)(F)F)c1 | 0 |
Cc1cc(NC(=O)NC(=O)c2ccccc2[N+](=O)[O-])ccc1Oc1ncc(Cl)cn1 | 0 |
CCc1ccc(NC(=O)NC(=O)c2ccccc2[N+](=O)[O-])cc1Oc1ncc(Cl)cn1 | 0 |
Cc1ccc(NC(=O)NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1ncc(Cl)cn1 | 0 |
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)c(Cl)c1 | 0 |
COc1ccccc1C(=O)Nc1ccc(Cl)c(C(=O)OC(C)C)c1 | 1 |
CC(C)OC(=O)c1cc(NC(=O)C(C)(C)C)c(F)cc1Cl | 0 |
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.[NaH] | 0 |
CC1=CCCC2(C)OC2CC2(C)CC(=O)C(=C(C)C)C2CC1 | 0 |
COC(=O)C1C=CC(NC(C)=O)C1 | 0 |
O=C(O)c1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C(=O)O)c8c1c2c(c34)c(c65)c78 | 0 |
O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O | 0 |
COc1cc(OC)c2c(c1)C(=O)c1ccccc1C2=O | 0 |
O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21 | 0 |
COc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O | 0 |
COC1=CC2(OC)CCC1C1=C2C(=O)c2c(O)cccc2C1=O | 0 |
COc1cc(OC)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O | 0 |
Cc1cc(O)c2c(c1)C(=O)C=CC2=O | 0 |
C[As+](C)(C)CC1OC(OCC(O)COS(=O)(=O)[O-])C(O)C1O | 0 |
NC(=O)c1ncn2c1NC(=O)CC2 | 0 |
c1ccc(-c2nc3sccn3n2)cc1 | 0 |
CSc1nc(O)c(N)c(NC2OCC(O)C(O)C2O)n1 | 0 |
CSc1nc(NC2OCC(O)C(O)C2O)c(N)c(=O)n1C | 0 |
CN(C)C=[O+][Cu-5]12([O+]=CN(C)C)([O+]=C(C3=C([O-])c4ccccc4S(=O)(=O)N3C)Nc3cccc[n+]31)[O+]=C(C1=C([O-])c3ccccc3S(=O)(=O)N1C)Nc1cccc[n+]12 | 0 |
COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc1 | 0 |
O=C1C(=Cc2cc(O)c(O)c(O)c2)Oc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c21 | 0 |
O=c1c(O)c(O)c1=O | 0 |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2 | 0 |
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=S)cc1C(NC(C)=O)CC2 | 0 |
CC(CNC(=O)CCC(N)C(=O)O)C(=O)O | 0 |
CN(C(=N)c1ccccc1)c1ccccc1 | 0 |
CN(C)C(=N)c1ccccc1.Cl | 0 |
N=C(c1ccccc1)N(c1ccccc1)c1ccccc1 | 0 |
Cl.N=C(c1ccccc1)N1CCCCC1 | 0 |
CC(C)N(O)C(=N)c1ccccc1.Cl | 0 |
N=C(c1ccccc1)N(O)C1CCCCC1 | 0 |
CN(C(=NO)c1ccccc1)c1ccccc1 | 0 |
ON=C(c1ccccc1)N1CCCCC1 | 0 |
CCOC(=O)C1C2CCCCC23C(Cl)(Cl)C32CC1(C(=O)OCC)CCC(=O)O2 | 0 |
CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2O)C14 | 0 |
CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2OC(C)=O)C14 | 0 |
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(O)(C(OC)C23)C14 | 0 |
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(C)=O)C(C(OC)C23)C14 | 0 |
CCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC7(OCOC7(C(OC(C)=O)C23)C14)C5C6OC | 0 |
CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14 | 0 |
COCC12CCC(OC)C34C5CC6(O)C(OC)C7OC7(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2 | 0 |
COCC12CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C=O)C2 | 0 |
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 | 0 |
CCN1CC2(COC)CCC(=O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14 | 0 |
CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C2CC(O)(C13)C1(O)CC(OC)C2CC4C1(O)C2OC | 0 |
CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O | 0 |
CCN1CC2(CO)CCC(O)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(C)=O)C(C(OC)C23)C14 | 0 |
CCN1CC2(COC)CCC(OC(=O)c3ccc(OC)cc3)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(C)=O)C(C(OC)C23)C14 | 0 |
C=C1C2C(=O)C3C4N(C)C5CC3(C1OC(C)=O)C(C2OC(C)=O)C41C(OC(C)=O)C(OC(=O)c2ccccc2)CC(C)(C=O)C51 | 0 |
C=C1C2CC3C4N5CC6(C)CCCC47C6C5CC3(C1O)C7C2O | 0 |
C=C1C2CC3C4N5CC6(C)CCCC47C(C2O)C3(CC5(O)C67)C1O | 0 |
C=C1C2CCC3(CCC4C5(C)CCCC4(CN(CCO)C5=O)C3C2)C1O | 0 |
C=C1C2CCC3C45C=NCC(C)(CCC4)C5CCC3(C2)C1O | 0 |
COc1cc(Cl)c2c3c(c(C(=O)c4ccccc4)oc13)CCC2 | 0 |
COc1ccc2c3c(c(C(=O)c4ccccc4)oc13)CCC2 | 0 |
COc1cc(Cl)c2c3c(c(C(C)=O)oc13)CCC2 | 0 |
CCOC(=O)COc1ccc(OC)c2c1C(=O)CCC2 | 0 |
O=C1CCC2COc3ccc(O)c1c32 | 0 |
COc1ccc2c3c(coc13)C(CCC(=O)O)CC2 | 0 |
COc1ccc2c3c(c(C(=O)O)oc13)C(CCC(=O)O)CC2 | 0 |
COc1ccc2c(c1OCC(=O)O)C(=O)C(CCC(=O)O)CC2 | 0 |
COc1ccc2c(c1O)C(=O)C(CCC(=O)O)CC2 | 0 |
COc1ccc(Br)c(CCCCC(=O)O)c1 | 0 |
O=C(O)CCc1coc2ccc(O)cc12 | 0 |
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