smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOCCOC(=O)C1CCC(=O)N1CN(C(C)=O)c1cc(OC)ccc1OC | 0 |
CNC(=O)C1CCC(=O)N1CN(C(C)=O)c1ccccc1 | 0 |
COc1ccc(N(CN2C(=O)CCC2OC)C(C)=O)cc1 | 0 |
COc1cccc(N(CN2C(=O)CCC2OC)C(C)=O)c1 | 0 |
COC1CCC(=O)N1CN(C(C)=O)c1ccc(C)cc1 | 0 |
COc1cccc(N(CN2CC=CC2=O)C(C)=O)c1 | 0 |
CC(=O)N1CN2C(=O)CCC2c2ccccc21 | 0 |
COc1ccc(OC)c2c1C1CCC(=O)N1CN2C(C)=O | 0 |
COc1ccc2c(c1)N(C(C)=O)CN1C(=O)CCC21 | 0 |
CC(=O)N1CN2C(=O)CCC2c2cc(C)ccc21 | 0 |
O=C1CCC2c3ccccc3NCN12 | 0 |
COc1ccc(NC(C)=O)cc1C1CCC(=O)N1 | 0 |
O=S(=O)(O)OCC1OC2OC3C(COS(=O)(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(COS(=O)(=O)O)OC(OC6C(COS(=O)(=O)O)OC(OC7C(COS(=O)(=O)O)OC(OC8C(COS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O | 0 |
CCSCC1OC2OC3C(CSCC)OC(OC4C(CSCC)OC(OC5C(CSCC)OC(OC6C(CSCC)OC(OC7C(CSCC)OC(OC8C(CSCC)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O | 1 |
CCCCCCCCSCC1OC2OC3C(CSCCCCCCCC)OC(OC4C(CSCCCCCCCC)OC(OC5C(CSCCCCCCCC)OC(OC6C(CSCCCCCCCC)OC(OC7C(CSCCCCCCCC)OC(OC8C(CSCCCCCCCC)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O | 1 |
O=S(=O)(O)NCC1OC2OC3C(CNS(=O)(=O)O)OC(OC4C(CNS(=O)(=O)O)OC(OC5C(CNS(=O)(=O)O)OC(OC6C(CNS(=O)(=O)O)OC(OC7C(CNS(=O)(=O)O)OC(OC8C(CNS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O | 0 |
O=C(O)CCCCCCCc1ccc(C(=O)OCC2OC3OC4C(COC(=O)c5ccc(CCCCCCCC(=O)O)cc5)OC(OC5C(COC(=O)c6ccc(CCCCCCCC(=O)O)cc6)OC(OC6C(COC(=O)c7ccc(CCCCCCCC(=O)O)cc7)OC(OC7C(COC(=O)c8ccc(CCCCCCCC(=O)O)cc8)OC(OC8C(COC(=O)c9ccc(CCCCCCCC(=O)O)cc9)OC(OC2C(OS(=O)(=O)O)C3OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)cc1 | 1 |
CC(CCCN1CCCCC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.Cl | 0 |
CC(CCCN1CCOCC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.Cl | 0 |
CC(CCCN1CCN(C)CC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.Cl | 0 |
CC(CCc1nc2ccccc2n1CCN(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.CS(=O)(=O)O | 0 |
O=C1OCC=C1COC1OC(CO)C(O)C(O)C1O | 0 |
COc1cccc(C=Cc2ccc(O)cc2)c1 | 0 |
N#CC(=Cc1ccc(F)cc1)c1nc(O)c2ccccc2n1 | 0 |
N#CC(=Cc1cccc(Br)c1)c1nc(O)c2ccccc2n1 | 0 |
N#CC(=Cc1ccccc1)c1nc(-c2cc3ccccc3oc2=O)cs1 | 0 |
N#CC(=Cc1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 | 0 |
COc1ccc(C=C(C#N)c2nc(O)c3ccccc3n2)cc1 | 1 |
N#CC(=Cc1ccc(Cl)cc1)c1nc(O)c2ccccc2n1 | 0 |
COc1ccc2oc(=N)c(C(N)=S)cc2c1 | 0 |
CCN(CC)c1ccc2cc(C(N)=S)c(=N)oc2c1 | 0 |
N=c1oc2ccccc2cc1-c1nc2ccccc2[nH]1 | 0 |
N=c1oc2ccccc2cc1-c1nc(O)c2ccccc2n1 | 0 |
CCN(CC)c1ccc2cc(-c3nc(O)c4ccccc4n3)c(=N)oc2c1 | 0 |
N=c1oc2ccc3ccccc3c2cc1-c1nc(O)c2ccccc2n1 | 0 |
O=c1oc2ccccc2cc1-c1nc(O)c2ccccc2n1 | 0 |
N#CCc1nc(-c2cc3ccccc3oc2=O)cs1 | 0 |
N#CCc1nc(-c2cc3ccc(O)cc3oc2=O)cs1 | 0 |
N#CCc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1 | 0 |
CCCCCCc1cc2cc(-c3csc(CC#N)n3)c(=O)oc2cc1O | 0 |
N#CC(=Cc1ccc(Br)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 | 0 |
COc1ccc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 | 1 |
CN(C)c1ccc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 | 0 |
N#CC(=Cc1ccc(F)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1 | 0 |
Cc1nc(-c2cc3ccccc3oc2=O)cs1 | 0 |
Cc1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1 | 0 |
CCN(CC)c1ccc2cc(-c3csc(C)n3)c(=O)oc2c1 | 0 |
COc1ccc2oc(=O)c(-c3csc(C)n3)cc2c1 | 0 |
Cc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1 | 0 |
COc1ccc2oc(=O)c(-c3csc(-c4ccccc4)n3)cc2c1 | 0 |
O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1csc(-c2ccccc2)n1 | 0 |
COc1ccc(-c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 | 0 |
COc1ccc(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1 | 0 |
CCCCCCc1cc2cc(-c3csc(-c4ccc(OC)cc4)n3)c(=O)oc2cc1O | 0 |
CCN(CC)c1ccc2cc(-c3csc(-c4ccc(N(C)C)cc4)n3)c(=O)oc2c1 | 0 |
CN(C)c1ccc(-c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1 | 0 |
CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=N)oc2c1 | 0 |
CCN(CC)c1ccc2cc(C(=O)Nc3cccc4ccccc34)c(=N)oc2c1 | 0 |
N=c1oc2ccc([N+](=O)[O-])cc2cc1C(=O)NCc1ccccc1 | 0 |
N=c1oc2ccc(Cl)cc2cc1C(=O)NCc1ccccc1 | 0 |
COc1ccc2oc(=N)c(C(=O)Nc3ccccc3)cc2c1 | 0 |
N=c1oc2ccc(Cl)cc2cc1C(=O)Nc1ccccc1 | 0 |
N=c1oc2cc(O)ccc2cc1C(=O)NCc1ccccc1 | 0 |
CCN(CC)c1ccc2cc(C(=O)NCc3ccccc3)c(=N)oc2c1 | 0 |
COc1cccc2cc(C(=O)Nc3ccccc3)c(=N)oc12 | 0 |
COc1ccc2oc(=N)c(C(=O)NCc3ccccc3)cc2c1 | 0 |
N=c1oc2ccc3ccccc3c2cc1C(N)=S | 0 |
CC(=O)Oc1c(OC(C)C)c(C)c(O[Si](C(C)C)(C(C)C)C(C)C)c2[nH]c3ccccc3c12 | 0 |
CC(C)Oc1c(O)c2c3c(oc(=O)n3C=CC2c2ccccc2)c1OC(C)C | 0 |
CC(C)Oc1c(O)c2c3c(oc(=O)n3C=CC2c2ccccc2F)c1OC(C)C | 0 |
CC(C)Oc1c(-c2ccc(F)cc2)c(O)c2c3c1oc(=O)n3C=CC2C | 1 |
Cc1ccc(C)n1-c1ccccc1C1C=CN(C(=O)OC(C)(C)C)C=C1 | 0 |
Cc1ccc(C)n1-c1ccccc1C1C=Cn2c(=O)oc3c(OC(C)C)c(OC(C)C)c(O)c1c32 | 0 |
COc1c(OC(C)C)c(OC(C)C)c2oc(=O)n3c2c1C(c1ccccc1-n1c(C)ccc1C)C=C3 | 0 |
Cc1ccc(C)n1-c1ccccc1C1C=Cn2c3c1c(=O)c(OC(C)C)c(OC(C)C)c-3n[nH]c2=O | 0 |
CCN(CC)c1c(C(C)(C)C)c(=O)n2ccsc2c1OC(C)=O | 0 |
CC(=O)Oc1c(OC(C)C)cc(=O)n2ccsc12 | 0 |
CC(C)Oc1c(-c2c(OC(C)C)c(=O)c2=O)c(=O)c1=O | 0 |
CCN(CC)c1c(-c2c(N(CC)CC)c(OC(C)=O)c3sccn3c2=O)c(=O)n2ccsc2c1OC(C)=O | 0 |
CCN(CC)c1c(-c2c(OC(C)C)c(=O)c2=O)c(=O)n2ccsc2c1OC(C)=O | 0 |
COc1ccccc1C(=O)c1c(NCc2ccccc2)c(=O)c1=O | 0 |
O=C(c1ccccc1F)c1c(NCc2ccccc2)c(=O)c1=O | 1 |
Cc1ccc(C)n1-c1ccccc1C1SCCCS1 | 0 |
COn1oc(=O)c2ccccc21 | 0 |
C(=Nc1ccccc1C1SCCCS1)c1ccccc1 | 0 |
CC(C)Oc1c(N(Cc2ccccc2)c2ccccc2C2SCCCS2)c(=O)c1=O | 0 |
CCCCCCSCCC(C)=NOC | 0 |
COc1ccccc1C(=O)c1c(N2CCCCC2)c(=O)c1=O | 1 |
O=c1c2c(c1=O)C1(SCCCS1)c1cc(Cl)ccc1O2 | 0 |
COc1c(C2(c3ccc(F)cc3)SCCCS2)c(=O)c1=O | 0 |
CC(=O)Oc1c2oc3ccc(Cl)cc3c(=O)c2c(O)c2ccsc12 | 0 |
CC(=O)Oc1c(N2CCCCC2)c(C(=O)c2ccccc2)c(O)c2ccn(N(C)C)c12 | 0 |
COc1c(N2CCCCC2)c2c(=O)c3ccccc3oc2c2cc(C)oc12 | 0 |
COc1c(N2CCCCC2)c2c(=O)c3ccccc3oc2c2c3ccccc3n(C)c12 | 0 |
COc1cccc2c(=O)c3c(O)c4cc(N(C)C)ccc4c(OC(C)=O)c3oc12 | 0 |
CC(=O)OC(C=Cc1ccccc1)=C(OC(C)C)C1=C(c2ccccc2)SCCCSC1=O | 0 |
CC(C)(C)c1c(C(C)(C)C)c(=O)c1=O | 0 |
COC(=O)c1ccc(CCC2=CC(=O)C(Br)=CC2=O)cc1 | 0 |
CC(C)OC(=O)c1ccc(CCc2cc(O)c(Br)cc2O)cc1 | 0 |
CC(C)OC(=O)c1ccc(CCC2=CC(=O)C(Br)=CC2=O)cc1 | 0 |
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