smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 | 0 |
CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC12c1ccccc1N(C(C)=O)C2c1ccc(OC)c(OC)c1 | 0 |
CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC12c1ccccc1N(C(C)=O)C2C(C=CC(=O)OC)=CC(=O)OC | 0 |
COc1cc2c3c(c1OCc1ccccc1)NCCC3NCC2.Cl | 0 |
O=C(c1ccccc1)c1c(C(=O)c2ccccc2)c(-c2ccccc2)c2c(-c3ccccc3)sc(-c3ccccc3)c2c1-c1ccccc1 | 0 |
COc1cc2c(cc1OC)C1C=NC(C(=O)O)(C2)c2ccccc21 | 0 |
c1ccc(N2N=NC3C4CC(C5c6ccccc6C45)C32)cc1 | 0 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Cl-] | 0 |
COc1ccc(-c2ccccc2)c2[nH]c3c(c12)CCNC3=O | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CCCNC(=N)N)C(=O)O)c2ccccc21 | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CCC(N)=O)C(=O)O)c2ccccc21 | 0 |
COS(=O)(O)=[OH+].C[n+]1c2ccccc2c(NC(CS)C(=O)O)c2ccccc21 | 0 |
CC(C)C(Nc1c2ccccc2[n+](C)c2ccccc12)C(=O)O.COS(=O)(O)=[OH+] | 0 |
COS(=O)(=O)[OH2+].C[n+]1c2ccccc2c(NCC(=O)O)c2ccccc21 | 0 |
O=S(=O)(NN=Cc1c2ccccc2[n+]([O-])c2ccccc12)c1ccc(Cl)cc1 | 0 |
O=C(O)c1cc(S(=O)(=O)NN=Cc2c3ccccc3[n+]([O-])c3ccccc23)ccc1O | 0 |
Cc1ccc(S(=O)(=O)NN=Cc2c3ccccc3[n+]([O-])c3ccccc23)cc1 | 0 |
N=C(N)NCCCC(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | 0 |
NC(=O)CCC(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | 0 |
O=C(O)C(CS)NCc1c2ccccc2[n+]([O-])c2ccccc12 | 0 |
CC(C)C(NCc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | 0 |
O=C(O)CNCc1c2ccccc2[n+]([O-])c2ccccc12 | 0 |
N=C(N)NS(=O)(=O)c1ccc(NCc2c3ccccc3[n+]([O-])c3ccccc23)cc1 | 0 |
N=C(N)NCCCC(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | 0 |
NC(=O)CCC(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | 0 |
O=C(O)C(CS)Nc1c2ccccc2[n+]([O-])c2ccccc12 | 0 |
CC(C)C(Nc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)O | 0 |
O=C(O)CNc1c2ccccc2[n+]([O-])c2ccccc12 | 0 |
Nc1cc([As]=O)ccc1O | 0 |
O=C(O)CCC12CCC3(O)OC(=O)C(CC1C(=O)O)C32 | 0 |
COC(=O)CCC12CCC(=O)C1C(C(=O)OC)CC2C(=O)OC | 0 |
CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1 | 0 |
Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)cc(C)oc6cc45)c3cc2o1 | 0 |
CCOC(=O)CNC1C(NC(C)=O)C(OC)OC2COC(c3ccccc3)OC21 | 0 |
CN1CCN2c3ccccc3CC(C#N)(C#N)C2C1 | 0 |
Cc1ccccc1-n1c2nc(=O)n(C)c(=O)c-2nc2ccccc21 | 0 |
Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)cc1 | 0 |
Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c(C)c1 | 0 |
Cc1cc(C)cc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c1 | 0 |
Cn1c(=O)nc2n(-c3cccc(Cl)c3)c3ccccc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3cc(Cl)ccc3Cl)c3ccccc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3cccc(F)c3)c3ccccc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3ccc(F)cc3)c3ccccc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3ccc(F)c(F)c3)c3ccccc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3cccc(Br)c3)c3ccccc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3ccc(Br)cc3)c3ccccc3nc-2c1=O | 0 |
CCc1ccccc1-n1c2nc(=O)n(C)c(=O)c-2nc2ccccc21 | 0 |
CCCCc1ccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)cc1 | 0 |
Cn1c(=O)nc2n(-c3ccc(O)cc3)c3ccccc3nc-2c1=O | 0 |
COc1cccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c1 | 0 |
CSc1cccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c1 | 0 |
Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3ccc(Cl)cc3nc-2c1=O | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3cc(Cl)ccc3nc-2c1=O | 0 |
Cc1cc2nc3c(=O)n(C)c(=O)nc-3n(-c3ccc(Cl)cc3)c2cc1C | 0 |
CCn1c(=O)nc2n(-c3ccc(SC)cc3)c3ccccc3nc-2c1=O | 0 |
CCn1c(=O)nc2n(-c3ccccc3)c3ccccc3nc-2c1=O | 0 |
Cc1nc2c(=O)n(C)c(=O)nc-2n(-c2ccc(Cl)cc2)c1C | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c(-c3ccccc3)c(-c3ccccc3)nc-2c1=O | 0 |
COc1ccc2c(C(=O)O)cc3cc(OC)c(OC)cc3c2c1 | 0 |
COC1(OC)c2ccccc2C2(O)c3ccccc3C(=O)C12 | 0 |
CC12SC(C)(c3c[se]cc31)C1C(=O)N(c3ccccc3)C(=O)C12 | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1c3ccccc3C2S1(=O)=O | 0 |
COc1cc2ccnc3c2c(c1OC)-c1ccccc1C3=O | 0 |
O=C1C2C3SC(c4ccccc43)C2C(=O)N1c1ccccc1 | 0 |
CCOC(=O)c1ccc(C=Cc2cccn2C(=O)OC(C)(C)C)[nH]1 | 0 |
COc1ccc(N)c(CC2c3ccccc3CCN2C)c1.Cl | 0 |
CCOC(=O)C(NO)C(Sc1ccccc1)c1ccc(OC)cc1 | 0 |
COc1ccc(-c2ccccc2)c(NN=C2CCCNC2=O)c1 | 0 |
COc1cc2c(cc1OC)-c1c(cc(OC)c(OC)c1OC)C2=O | 0 |
COc1cc2c3c(c1OC)-c1cc(O)ccc1CC3NCC2 | 0 |
COc1cc2c(c3c1C=CCO3)C(=O)c1ccccc1C2=O | 0 |
CSCC1Cc2c(cc3c(c2O)C(=O)c2ccccc2C3=O)O1 | 0 |
C[N+](C)(C)C1CC([N+](C)(C)C)C2c3ccccc3C21.[I-] | 0 |
O=C1OC(=O)c2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1 | 0 |
Cc1cc(O)c2c(c1)C(O)(c1ccc3c(c1O)C(=O)c1c(O)cc(C)cc1C3(O)C1OC(CO)C(O)C(O)C1O)c1cccc(O)c1C2=O | 0 |
CCCN1C(=O)CNC(=O)c2[nH]cnc21 | 0 |
CCC1CC2CN3CCc4c([nH]c5ccc(OC)cc45)C(C(=O)OC)(C2)C13 | 0 |
CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13.Cl | 0 |
CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13.Cl | 0 |
CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32 | 0 |
CC=C1CNC2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC | 0 |
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3c(OC)ccc4c5c([nH]c34)C3(C(=O)OC)CC4CC(CC)C3N(CC5)C4)CC1C2C(=O)OC | 0 |
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4c5c([nH]c4cc3OC)C3(C(=O)OC)CC4CC(CC)C3N(CC5)C4)CC1C2C(=O)OC | 0 |
CCC1CC2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C(C(=O)OC)(C2)C13 | 0 |
CCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13 | 0 |
CCC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C(C(=O)OC)(C2)C13 | 0 |
CCC1CC2CN3CCc4c([nH]c5ccc(OC)cc45)C(CO)(C2)C13 | 0 |
CCC12OC(=O)C34CC(C(=O)N(CCc5c3[nH]c3ccccc53)C41)C2I | 0 |
CC(=O)Oc1c(C)c(-c2ccccc2)c(C)c(-c2ccccc2)c1C(=S)c1ccccc1 | 0 |
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)C(O)C(O)C(O)C(O)CO | 0 |
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCCNC(=O)C(O)C(O)C(O)C(O)CO | 0 |
O=C(NCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)NCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO | 0 |
c1cncc(CN2CCCC2)c1 | 0 |
c1cncc(CN2CCCCC2)c1 | 0 |
c1cncc(CN2CCCCCC2)c1 | 0 |
CC1CC(C)CN(Cc2cccnc2)C1 | 0 |
CC1CCCC(C)N1Cc1cccnc1 | 0 |
CC1CCN(Cc2cccnc2)CC1 | 0 |
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