smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COC(=O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1)CCC3 | 0 |
O=C1c2ccccc2CC12Cc1cc3c(cc1C2=O)CCC3 | 0 |
Cc1ccc2c(c1)C(=O)C1(C2)Cc2ccc(C)cc2C1=O | 0 |
Cc1cccc2c1CC1(Cc3c(C)cccc3C1=O)C2=O | 0 |
Cc1ccc2c(c1)CC1(Cc3cc(C)ccc3C1=O)C2=O | 0 |
C=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2=O)CCC4)CCC3 | 0 |
O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCC4)CCC3 | 0 |
O=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2=O)CCC4)CCCC3 | 0 |
O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCC4)CCCC3 | 0 |
O=C1c2cc3c(cc2CC12Cc1ccc4c(c1C2=O)CCCC4)CCCC3 | 0 |
O=C1c2c(ccc3c2CCCC3)CC12Cc1ccc3c(c1C2=O)CCCC3 | 0 |
CCOC(=O)C(Cc1ccc2c(c1)CCC2)(Cc1ccc2c(c1)CCC2)C(=O)OCC | 0 |
CCOC(=O)C(Cc1ccc2c(c1)CCC2)Cc1ccc2c(c1)CCC2 | 0 |
COC(=O)CCc1ccc(CCC(=O)OC)cc1 | 0 |
COC(=O)CCc1ccc2c(c1)C(=O)CC2 | 0 |
COC(=O)C=Cc1ccc2c(c1)CCC2 | 0 |
COC(=O)CCc1ccc2c(c1)CCC2 | 0 |
COC(=O)CCCc1ccc2c(c1)CCC2 | 0 |
COC(=O)CCC(=O)c1ccc2c(c1)CCC2 | 0 |
COC(=O)c1cc2c(c(C(=O)OC)c1)CCC2 | 0 |
C#CCOc1cc2c(c3oc(=O)cc(CCC)c13)C(O)C(C)C(C)O2 | 0 |
CCCCCCCCCCCCCCOP(=O)(O)OCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 0 |
CCCCCC=CCCCC=CCCCCCCOP(=O)(O)OCCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1.N | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(OP(=O)(O)OCCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NCCS2 | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)CS2 | 0 |
COc1cc(N)c2c(c1)SCC(=O)N2 | 0 |
COc1cc(NC=O)c2c(c1)SCC(=O)N2 | 0 |
COc1cc(NC(C)=O)c2c(c1)SCC(=O)N2 | 0 |
COc1cc2c(c3[nH]cc(C(=O)O)c(=O)c13)NC(=O)CS2 | 0 |
COc1cc2c3c(c1)ncn3C(=O)CS2 | 0 |
COc1cc2c3c(c1)nc(C)n3C(=O)CS2 | 0 |
COc1cc2c3c(c1)nnn3C(=O)CS2 | 0 |
COc1cc2c3c(c1)SCC(=O)N3CCN2 | 0 |
Cc1ccc(SCC(OCn2cnc3c(Cl)nc(N)nc32)C(C)F)cc1 | 0 |
Cc1ccc(SCC(CF)OC(C)n2cnc3c(Cl)nc(N)nc32)cc1 | 0 |
Cc1ccc(SCC(CF)OCn2cc(F)c(=O)[nH]c2=O)cc1 | 0 |
Cc1ccc(SCC(OCn2cnc3c(N)ncnc32)C(C)F)cc1 | 0 |
Cc1ccc(SCC(CF)OCn2cnc3c(N)ncnc32)cc1 | 0 |
Cc1ccc(SCC(CF)OC(C)n2cnc3c(O)nc(N)nc32)cc1 | 0 |
Cc1ccc(SCC(CF)OCn2cnc3c(O)nc(N)nc32)cc1 | 0 |
Cc1ccc(S(=O)CC(CF)OCn2cc(C)c(=O)[nH]c2=O)cc1 | 0 |
Cc1ccc(SCC(CSCCO)OCn2cnc3c2NC(=N)NC32OCCO2)cc1 | 0 |
CC=COC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21 | 0 |
Cc1c(C)n(-c2ccccc2)c2nc(S(C)(=O)=O)nc(S(C)(=O)=O)c12 | 0 |
CC(c1ccccc1)n1c2ccccc2c2c(N)ncnc21 | 0 |
COc1ccccc1N1CCN(Cn2c(=O)oc3cccnc32)CC1 | 0 |
O=c1oc2cccnc2n1CCN1CCN(c2ccc(Oc3ccccc3)cc2)CC1 | 0 |
O=C(O)C(=O)O.O=c1oc2cccnc2n1CCCCN1CCN(c2ccccc2)CC1 | 0 |
Cc1ccc(C=C2C=C3OC(=O)c4cccc(c43)C2=O)cc1 | 0 |
CCOC(=O)CNC(=O)C(C)NC(=O)C(NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)C(C)CC | 0 |
Cc1ccc(-c2cc[n+]3c(n2)oc2ccccc23)cc1.[I-] | 0 |
Cc1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccc(C)cc4O)n3N)n2N)c(O)c1 | 0 |
Cc1cccc(O)c1-c1nnc(CCCCCCCCc2nnc(-c3c(C)cccc3O)n2N)n1N | 0 |
COc1ccc(-c2nnc(CCCCCCCCc3nnc(-c4ccc(OC)cc4)n3N)n2N)cc1 | 0 |
Nn1c(CCCCCCCCc2nnc(-c3c(O)ccc4ccccc34)n2N)nnc1-c1c(O)ccc2ccccc12 | 0 |
CC(C)(C)C(=O)OC1C=CC(O)C2C3C=CC(C3)C12 | 0 |
CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCN=C(NS(=O)(=O)c1ccc(Cl)cc1)SC | 0 |
CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)SC | 0 |
CSC(=NS(=O)(=O)c1ccc(Cl)cc1)NCCCNC(=NS(=O)(=O)c1ccc(Cl)cc1)SC | 0 |
CC(=O)C(C)C(=O)N1C(=O)N(C)C2(C)N(C)C(=O)NC12C | 0 |
CC1(C)OC2Cn3c(c(C#N)c4ccccc43)C2O1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Nc1cc(OC)c(OC)c(OC)c1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Nc1ccc(OC)c(OC)c1 | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC | 1 |
CCOC(=O)c1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1 | 1 |
CCOC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)OCC)cc1 | 0 |
O=C(O)CCC(NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1)C(=O)O | 0 |
O=C(O)c1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1 | 0 |
O=C1CCCCC1=Cc1ccc(Br)cc1 | 0 |
O=C1CCCCC1=Cc1ccc([N+](=O)[O-])cc1 | 0 |
Clc1ccc(C=Cc2nc3ccccc3s2)cc1Cl | 0 |
CN(C)CC1CCCC(=Cc2ccc(Cl)cc2)C1=O.Cl | 0 |
COc1ccc(C=C2CCCC(CN(C)C)C2=O)cc1.Cl | 0 |
CN(C)CC1CCCC(=Cc2ccc(Cl)c(Cl)c2)C1=O.Cl | 0 |
Cl.O=C1CCCC1CN1CCCC1 | 0 |
Cl.O=C1CCCC1CN1CCOCC1 | 0 |
Cl.O=C1CCCC1CN1CCCCC1 | 0 |
CC1Cc2c(-c3cc(-c4cc(-c5c(O)cc(O)c6c5CC(C)NC6C)c5ccccc5c4O)c(O)c4ccccc34)c(O)cc(O)c2C(C)N1.O=C(O)C(F)(F)F | 1 |
CC(C)N(CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(C)C.CS(=O)(=O)O | 0 |
CC(C)[N+]([O-])(CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(C)C.CS(=O)(=O)O | 0 |
CC(=O)C(N=Nc1ncn[nH]1)C(C)=O | 0 |
CC(=O)C(N=Nc1nc2ccc(Cl)cc2[nH]1)C(C)=O | 0 |
CC(=O)C(N=Nc1nccs1)C(C)=O | 0 |
CC(=O)C(N=Nc1nc2ccccc2[nH]1)C(C)=O | 0 |
COc1cc(C=CC=C2CCC(=CC=Cc3ccc(O)c(OC)c3)C2=O)ccc1O | 0 |
S=C(NCc1ccccn1)NN=Cc1ccccn1 | 0 |
S=C(NCCc1ccccn1)NN=Cc1ccccn1 | 0 |
CN(CCc1ccccn1)C(=S)NN=Cc1ccccn1 | 0 |
CCCNC(=S)NN=Cc1cccc(C)n1 | 0 |
Cc1cccc(C=NNC(=S)NC2CCCCC2)n1 | 0 |
CC(=NNC(=S)NC1CCCC1)c1ccccn1 | 0 |
CCC(C)NC(=S)NN=C(C)c1ccccn1 | 0 |
CCCCCCNC(=S)NN=C(C)c1ccccn1 | 0 |
CC(C)(C)NC(=S)NN=Cc1ccccn1 | 0 |
Cc1cccc(C=NNC(=S)NC(C)(C)C)n1 | 0 |
CC(=NNC(=S)NC(C)(C)C)c1ccccn1 | 0 |
O=C1C(=C(Br)I)c2ccccc2-c2ccccc21 | 0 |
Cc1nn(-c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1Cl | 0 |
O=[N+]([O-])c1ccc(Cl)cc1-n1nc(-c2ccccc2)cc1-c1ccccc1 | 0 |
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