smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(C(=O)n1ccc2ccccc21)c1c[nH]c2ccccc12 | 0 |
O=C(C(=O)N1CCc2ccccc21)c1c[nH]c2ccccc12 | 0 |
c1ccc2c(c1)CCN2CCc1c[nH]c2ccccc12 | 0 |
c1ccc2c(c1)CC1c3[nH]c4ccccc4c3CCN21 | 0 |
c1ccc2c(c1)cc1n2CCc2c-1[nH]c1ccccc21 | 0 |
NCCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)CN)C(=O)O.[Cu] | 0 |
COC(=O)c1cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(O)c(C(=O)OC)c2)cc(Cl)c1O | 0 |
COC(=O)c1cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC(=O)c3ccccc3)c(C(=O)OC)c2)cc(Cl)c1OC(=O)c1ccccc1 | 0 |
CC(=O)OC1C2C(=C(C)C(=O)OC2c2ccoc2)C2(C)C3CCC(C)(C(=O)O3)C12 | 1 |
CC(=O)OC1C2C(=C(C)C(=O)OC2c2ccoc2)C2(C)CC3CC(C)(C(=O)O3)C12 | 0 |
CC1C(=O)OC2C=CC3(C)C(=O)OC4OC5(c6ccoc6)CC1(O)C2(C)C43O5 | 0 |
CC1C(=O)OC2CCC3(C)C(=O)OC4OC5(c6ccoc6)CC1(O)C2(C)C43O5 | 0 |
COC(=O)C1(C)CCCC2(C)C3(O)C(C)C(=O)OC(c4ccoc4)C3C(OC(C)=O)C12O | 0 |
Cc1ccc(S(=O)(=O)OC2C3OC(C)(C)OC3OC2C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1 | 0 |
Cc1ccc(S(=O)(=O)OC2C(O)C(O)OC2C(c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1 | 0 |
CC(=CCCC1=CC(=O)OC1)CCC1C2C(=O)CC(C)C3(C)CCC1(C)C23C | 0 |
CC(=O)OCC12CCC3C4(C)CCCC(C)(C)C4CCC3(C)C1CC(C1=CC(=O)OC1O)O2 | 0 |
C=C(C)C1Cc2c(cc(O)c3c(=O)c4c(oc23)C(O)Oc2cc(OC)c(OC)cc2-4)O1 | 0 |
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | 0 |
NC(=O)NN=C1CCCCc2ccccc21 | 0 |
O=C(NN=C1CCc2ccccc2C1)NN=C1CCc2ccccc2C1 | 0 |
NC(=S)NN=C1CCCCc2ccccc21 | 0 |
CN(C)CC1CCCc2ccccc2C1=O.Cl | 0 |
C[N+](C)(C)CC1CCCc2ccccc2C1=O.[I-] | 0 |
C[N+](C)(C)CC1Cc2ccccc2C1=O.[I-] | 0 |
CCN(CC)CCC(=O)C=Cc1ccc(Cl)c(Cl)c1.Cl | 0 |
CC[N+]1(C)CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(=O)c2ccc(Cl)c(Cl)c2)C1.[Br-] | 0 |
Cc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(C)cc2)C(C)C)C(C)C)cc1 | 0 |
CC(C)(CN1CCCCC1)C(C=Cc1ccc(Cl)c(Cl)c1)=NNC(=O)NN=C(C=Cc1ccc(Cl)c(Cl)c1)C(C)(C)CN1CCCCC1.Cl | 0 |
Cc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(C)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1.Cl | 0 |
COc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(OC)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1.Cl | 0 |
CN(C)CC1CCCCCCCCCCC1=O.Cl | 0 |
CCCCc1c2c(nc3c1CCc1cc4cc5c(nc4nc1-3)-c1nc3c(c(CCCC)c1CC5)CCCC3=O)C(=O)CCC2 | 0 |
CCCCc1c2c(nc3c1CCc1cc4cc5c(nc4nc1-3)-c1nc3c(c(CCCC)c1CC5)CCCC3=NOC)C(=NOC)CCC2 | 0 |
CCCCNC(=S)NC=C1C(=O)Nc2ccccc2C1=O | 0 |
O=C1OC(C(O)CO)C(C(O)CO)OC1=O | 0 |
O=[N+]([O-])C1CCC(=NO)c2nonc21 | 0 |
CC(C)(C=NO)NO | 0 |
CC(=O)O.CC(NO)C(=NO)c1ccco1 | 0 |
CC1(C)[CH-][N+](=O)C(C)(C)N1O | 0 |
CC1(C)C(=O)N(O)C(C)(C)N1N=O | 0 |
C[C-]1[N+](=O)C(C)(C)N(N=O)C1(C)C | 0 |
CC(C)(NO)C(=NO)c1ccccc1 | 0 |
CC1(C)[C-](c2ccccc2)[N+](=O)C(C)(C)N1O | 0 |
CC1(C)[C-](CBr)[N+](=O)C(C)(C)N1O | 0 |
CC1(C)C(=O)N(O)C(C)(C)N1O | 0 |
CC1(C)NC(=C[N+](=O)[O-])C(C)(C)N1O | 0 |
CC1=C(C(=O)OC2CC3CCC2(C)C3(C)C)C2Nc3ccccc3N(C)C2O1 | 0 |
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC | 0 |
C(=NNc1nnc(-c2nnc(NN=Cc3ccccc3)o2)o1)c1ccccc1 | 0 |
NNc1nnc(-c2nnc(NN)o2)o1 | 0 |
Cc1cccc(C=NNC(=S)N2CCCC2)n1 | 0 |
C[N+](C)(CCCn1ccnc1[N+](=O)[O-])CCCn1ccnc1[N+](=O)[O-].[I-] | 0 |
COc1ccc(O)c2c(=O)c3cc(O)ccc3oc12 | 0 |
COc1cc(OC)c2c(=O)c3cccc(O)c3oc2c1 | 0 |
COc1cccc2c(=O)c3ccccc3oc12 | 0 |
COc1c(O)ccc2oc3cccc(O)c3c(=O)c12 | 0 |
COc1ccc2oc3cc(O)cc(OC)c3c(=O)c2c1O | 0 |
COc1cc2c(=O)c3ccccc3oc2c(O)c1OC | 0 |
COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1 | 0 |
COc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c12 | 0 |
CC(C)=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O | 0 |
CC1CCC2(C(=O)O)CCC3(C)C(=C2C1C)C=CC1C2(C)CCC(O)C(C)(C)C2CCC13C | 0 |
Oc1ccc(C2Oc3cc(O)cc4c3C2c2cc(O)cc(O)c2C(c2ccc(O)cc2)C4C2c3cc(O)cc4c3C(c3cc(O)cc(O)c3C2c2ccc(O)cc2)C(c2ccc(O)cc2)O4)cc1 | 0 |
COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O | 0 |
COC(=O)c1c(C(=O)OC)c(C(c2ccccc2)c2ccccc2)n(-c2ccccc2)c1Cl | 0 |
CC1(C)Cc2ccccc2C(C)(Cl)C(=O)N1 | 0 |
CC(=O)O.COc1cc(C)cc2c(-c3c(O)cc(O)c4c3CC(C)NC4C)cc(-c3cc(-c4c(O)cc(O)c5c4CC(C)NC5C)c4cc(C)cc(OC)c4c3O)c(O)c12 | 1 |
CS(=O)(=O)c1n[nH]c2nc(O)nc(O)c12 | 0 |
NC(=S)NNC(=S)NC(=O)c1ccco1 | 0 |
Cc1nc(SCC(=O)Nc2ccccc2)c2sc(=S)n(-c3ccccc3)c2n1 | 1 |
CC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 | 0 |
Cc1nc(SCC(N)=O)c2sc(=S)n(-c3ccccc3)c2n1 | 0 |
COc1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 | 0 |
Cc1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 | 0 |
Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2sc(=S)n(-c3ccccc3)c2n1 | 0 |
c1ccc(C2=NC3OC2c2ccccc23)cc1 | 0 |
O=c1c2cccnc2[nH]c2ccc3[nH]ncc3c12 | 0 |
O=c1c2cccnc2[nH]c2ccc3cn[nH]c3c12 | 0 |
O=c1[nH]c2cc3[nH]c4ncccc4c(=O)c3cc2[nH]1 | 0 |
O=c1c2cc3c(cc2[nH]c2ncccc12)OCO3 | 0 |
O=c1c2cccnc2[nH]c2ccc3scnc3c12 | 0 |
CCN(CC)CCn1ncc2c3c(=O)c4cccnc4n(CCN(CC)CC)c3ccc21 | 0 |
CCN(CC)CCn1ncc2ccc3c(c(=O)c4cccnc4n3CCN(CC)CC)c21.Cl | 0 |
CCN(CC)CCn1c2cc3c(cc2c(=O)c2cccnc21)OCO3.Cl | 0 |
CCN(CC)CCn1c2cc3c(cc2c(=O)c2cccnc21)OCCO3.Cl | 0 |
Cn1c2ccc3cc2c(=S)c2cc(ccc21)OCCOCCOCCOCCOCCO3 | 0 |
Cn1c2ccc3cc2c(=S)c2cc(ccc21)OCCOCCOCCOCCOCCOCCO3 | 0 |
Nc1c2cc3ccc2nc2ccc(cc12)OCCOCCOCCOCCOCCOCCO3 | 0 |
NC(=O)CSc1c2cc(O)ccc2nc2ccc(O)cc12 | 0 |
CC1(C)CC(=O)c2c(nc(SSc3nc4c(c(-c5ccc(Br)cc5)c3C#N)C(=O)CC(C)(C)C4)c(C#N)c2-c2ccc(Br)cc2)C1 | 1 |
CC1(C)CC(=O)c2c(nc(SSc3nc4c(c(-c5ccccc5)c3C#N)C(=O)CC(C)(C)C4)c(C#N)c2-c2ccccc2)C1 | 0 |
CN(C)C=C(C(=O)c1ccccc1)n1nc(-c2ccccc2)cc1-c1ccccc1 | 0 |
CC(=O)N(C(C)=O)c1ncc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c(-c2ccccc2)n1 | 0 |
COC(=O)C1Cc2cc(O)c(O)cc2C2(CCN(C)CC2)O1.Cc1ccc(S(=O)(=O)O)cc1 | 1 |
CCCCCCCCCCC[N+]1(Cc2ccccc2)CC2CCN(Cc3ccccc3)CC2C1.[Br-] | 0 |
COC(=O)Cc1ccc2c(cnn2-c2ccccc2)c1OC | 0 |
CC(c1ccccc1)N1CN(C(=O)OCc2ccccc2)C(CO)C1=O | 0 |
CC(c1ccccc1)N1CN(C(=O)OCc2ccccc2)C(C)(C)CC1=O | 0 |
CCOc1c(OC)cc(-c2nc3n(n2)C(=O)C(CC)S3)cc1OC | 0 |
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