smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)ccc(Cl)c23)cc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)ccc(Cl)c34)cc2)n1 | 0 |
Cc1cc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCO)CC5)ccc(Cl)c34)cc2)no1 | 0 |
CS(=O)(=O)OCCN1CCN(C(=O)c2ccc(Cl)c3c(Nc4ccc(S(=O)(=O)NC(=N)N)cc4)c4ccccc4nc23)CC1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)N5CCN(CCOS(C)(=O)=O)CC5)ccc(Cl)c34)cc2)n1 | 0 |
c1cc(C2OC3CCCN3C2c2ccncc2)ccn1 | 0 |
O=C1OC(C(Cl)(Cl)Cl)N2CCCC12 | 0 |
C=CCNC(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C=CCNC(=O)N(CCC)CCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C=CCNC(=O)N(CCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | 0 |
C=CCN(N=O)C(=O)NCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C=CCN(N=O)C(=O)N(CCC)CCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C=CCN(N=O)C(=O)N(CCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | 0 |
C=CCNC(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C=CCNC(=O)N(CCC)CCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C=CCNC(=O)N(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | 0 |
C=CCN(N=O)C(=O)NCCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C=CCN(N=O)C(=O)N(CCC)CCCCC(NC(C)=O)C(=O)NCc1ccccc1 | 0 |
C=CCN(N=O)C(=O)N(CCCCC(NC(C)=O)C(=O)NCc1ccccc1)Cc1ccccc1 | 0 |
C=C1C(=O)OC2CC(C)C3(O)C=C(C(C)=O)C4(OC3CC12)C(=O)OC1CC(C)C2(C=CC(C)=O)OC2CC14 | 0 |
C=C1C(=O)OC2CC(C)C3(O)C=C(C(C)=O)C4(OC3CC12)C(=O)OC1CC(C)C(C=CC(C)=O)=CCC14 | 0 |
Cc1cn(C2CC(O)C(CO)C2C)c(=O)[nH]c1=O | 0 |
O=[N+]([O-])c1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n2nnnc12 | 0 |
Cc1ccc(S(=O)(=O)n2cc(C=CC#N)c(C=CC#N)c2)cc1 | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=S)N1CCCC1 | 1 |
CC(=O)NC(Cc1ccccc1)C(=S)N1CCCC1 | 0 |
CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=S)N1CCCC1 | 0 |
Nc1nc(O)c2ncn(Cc3ccccc3CCO)c2n1 | 0 |
Nc1nc[n+](Cc2ccccc2CCO)c2[nH]cnc12 | 0 |
OCCc1ccccc1Cn1cnc2c(O)ncnc21 | 0 |
Cc1cn(Cc2ccccc2CCO)c(=O)[nH]c1=O | 0 |
Cc1cn(Cc2ccccc2CCO)c(=S)[nH]c1=O | 0 |
COC1=CC(=O)OC2(C)OCC(C)C(O)=C12 | 0 |
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CCl)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)Cn1ccnc1[N+](=O)[O-] | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])c1ccc(F)cc1 | 0 |
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccc(F)cc1 | 0 |
O=[N+]([O-])c1nccn1CC(O)c1ccc(F)cc1 | 0 |
O=[N+]([O-])c1nccn1CC(O)c1ccccc1 | 0 |
CN(C)CCNC(=O)Cn1cc([N+](=O)[O-])c(=O)c2ccccc21.Cl | 0 |
CN(C)CCNC(=O)c1cc([N+](=O)[O-])cc2c1Oc1ccccc1O2 | 0 |
CN(C)CCNC(=O)c1cccc2c1Oc1cccc([N+](=O)[O-])c1O2.Cl | 0 |
CN(C)CCNC(=O)c1cccc2c1Oc1c(cccc1[N+](=O)[O-])O2.Cl | 0 |
Nc1nc(NC2C3CC4CC(C3)CC2C4)nc(-c2n[nH]c(=S)o2)n1 | 0 |
CC(=O)[n+]1nc(-c2nc(N)nc(NC3C4CC5CC(C4)CC3C5)n2)oc1-c1ccc(Cl)cc1 | 0 |
CC(=NC1C2CC3CC(C2)CC1C3)c1ccc(N=NC2C(=O)NN=C2C)cc1 | 0 |
CC1=NOCC1=NNc1ccc(C(C)=NC2C3CC4CC(C3)CC2C4)cc1 | 0 |
COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N1CC2C=CC1C2 | 0 |
CC(C)N1CC2CC(CN(C(=O)c3ccccc3)C2)C1.[O-][Cl+3]([O-])([O-])O | 0 |
CC(C)N1CC2CC(CN(C(=O)c3ccc(Cl)cc3)C2)C1 | 0 |
O=C1C2CN(Cc3ccccc3)CC1CN(CC1CC1)C2 | 0 |
C[N+](C)(C)CC(CC(=O)[O-])C1CC1 | 0 |
CN1c2ccccc2NC(CC(=O)O)C2CC=CN21 | 0 |
CN1c2ccccc2N(C(=O)c2ccccc2)C(CC(=O)O)c2cccn21 | 0 |
Cc1ccc(C(=O)N2c3ccccc3N(C)n3cccc3C2CC(=O)O)cc1 | 0 |
COc1ccc(C(=O)N2c3ccccc3N(C)n3cccc3C2CC(=O)O)cc1 | 0 |
CN1c2ccccc2N(C(=O)c2ccc([N+](=O)[O-])cc2)C(CC(=O)O)c2cccn21 | 0 |
CN1c2ccccc2N(C(=O)c2ccc(Cl)cc2)C(CC(=O)O)c2cccn21 | 0 |
O=C1CC2CCCC(=O)C23CCCC13 | 0 |
COC(=O)C1CC2(CCOCc3ccccc3)C=CCN3CCC1(c1ccccc1NC(=O)C(C)(C)C)C32 | 0 |
Brc1cc(C2OCCCO2)ccc1OCc1ccccc1 | 0 |
COc1cccc(C2=NC(C(C)C)CO2)c1OC | 0 |
COc1cccc(C2=NC(C(C)C)CO2)c1 | 0 |
COc1cc(C2=NC(C(C)C)CO2)c(OC)c(OC)c1OC | 0 |
COc1cc(CO)c(-c2c(CO)cc(OC)c(OC)c2OC)c(OC)c1OC | 0 |
COc1cccc(C2=NC(C(C)(C)C)CO2)c1-c1ccccc1C1OCCO1 | 0 |
COc1c(C2=NC(C(C)C)CO2)ccc2ccccc12 | 0 |
CC(C)C1COC(c2ccc3ccccc3c2-c2c(O[Si](C)(C)C(C)(C)C)ccc3ccccc23)=N1 | 0 |
COC(=O)C(Cl)=C1CC1 | 0 |
ClC(Cl)=C(Cl)C1(Cl)CC1COCc1ccccc1 | 0 |
COC(=O)C(Cl)=C1CC1COCc1ccccc1 | 0 |
CC12CCC(=O)N1C(c1ccccc1)C(c1ccccc1)O2 | 0 |
CC12OC(c3ccccc3)C(c3ccccc3)N1C(=O)C1(C(=O)OCc3ccccc3)CC12 | 0 |
COc1ccc(C2=NC(CO)C(c3ccccc3)O2)cc1OC | 0 |
O=CCC1CCc2ccccc2C12CCC(=O)CC2 | 0 |
O=CCC1C=Cc2ccccc2C12C=CC(=O)CC2 | 0 |
C=CC1c2ccccc2C=CC1(CCC1(C)OCCO1)C1=NC(C)(C)CO1 | 0 |
C=CC1C=Cc2ccccc2C1(C=O)CCC1(C)OCCO1 | 0 |
O=C1C=CC23CC1C(O)CC2C=Cc1ccccc13 | 0 |
O=C1C=CC23C=Cc4ccccc4C2CC(O)C1C3 | 0 |
C=CC1c2ccccc2C=CC1(CCC1(C)OCCO1)C1=NC(COC)C(c2ccccc2)O1 | 0 |
C=CC1c2ccccc2C=CC12C=CC(=O)CC2 | 0 |
O=CCC1c2ccccc2C=CC12C=CC(=O)CC2 | 0 |
CC1(C)COC(c2cccc3c2C(=O)c2cccc(Cl)c2-3)=N1 | 0 |
CC=CC1C=Cc2ccccc2C1(C)C1=NC(C)(C)CO1 | 0 |
COCC(C)(C)N=CN1CCc2ccccc2C1 | 0 |
COCC(C)(C)N=CN1CCc2cc(OC)c(OC)cc2C1 | 0 |
COCC(N=CN1CCc2cc(OC)c(OC)cc2C1)C(C)(C)C | 0 |
COCC(N=CN1CCc2ccccc2C1)c1ccccc1 | 0 |
COCC(N=CN1CCc2cc(OC)c(OC)cc2C1C)C(C)(C)C | 0 |
COCC(C)N=CN1CCc2ccccc2C1 | 0 |
COCC(C)N=CN1CCc2ccccc2C1(Cc1ccccc1)Cc1ccccc1 | 0 |
CON(C)C(=O)CCCO | 0 |
CC(=O)OCC(c1ccccc1)N1C(=O)C(OC(C)=O)C(OC(C)=O)C1=O | 0 |
CC(C)C1COC2(C)CCC(=O)N12 | 0 |
CC1CC(=O)N2C(OCC2C(C)C)O1 | 0 |
CC(C)C1COC2OC(C)C(C)C(=O)N21 | 0 |
CCCCC1C(=O)N2C(OCC2C(C)C)OC1C | 0 |
COc1ccc2ccccc2c1C1=NC(C)(C)CO1 | 0 |
COC(c1ccccc1)C(C)N(C)c1ccc2ccccc2c1C1=NC(C)(C)CO1 | 0 |
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