smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] | 0 |
Cc1cn(C2CN(O)CC(CO)O2)c(=O)[nH]c1=O | 0 |
CC(=O)OCC1CN(OC(C)=O)CC(n2cc(C)c(=O)[nH]c2=O)O1 | 0 |
Cc1cn(C(CO)OC(CO)CN(O)C2C3CC4CC(C3)CC2C4)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(N(O)Cc3ccccc3)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
O=c1ccn(C2OC3COC(c4c(F)cccc4Cl)N(O)C3C2O)c(=O)[nH]1 | 0 |
CC(=O)OC1C2C(COC(c3c(F)cccc3Cl)N2OC(C)=O)OC1n1ccc(=O)[nH]c1=O | 0 |
COC1C2OC(C)(C)OC2OC1C1OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2N1O | 0 |
CC1(C)OC2OC(C3OCC4OC(n5ccc(=O)[nH]c5=O)C(O)C4N3O)C3OC(C)(C)OC3C2O1 | 0 |
OCC1C(O)C2OC3(CCCC3)OC2CN1OCC=Cc1ccccc1 | 0 |
CC1=NC(C)(C2CC3C=CC2C3=O)COC1=O | 0 |
COC1(OC)C2C=CC1C(C(C)(N)CO)C2 | 0 |
COc1ccc(C2SC(C)C(=O)N2c2nc(-c3nc(-c4ccc(Cl)cc4)cs3)cs2)cc1 | 0 |
CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1 | 0 |
CCCOc1ccc2[nH]cc(C(COC)c3c[nH]c4ccc(OCCC)cc34)c2c1 | 0 |
Cn1c2c(c3ccccc31)CC1c3c(c4ccccc4n3C)CC21 | 0 |
COC(=O)C12CN(C)C(C(C)(C)C)N1C(=O)OC2c1ccccc1 | 0 |
COc1ccc2cc(C(C)C(=O)N3CCOC3=O)ccc2c1 | 0 |
CC(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1 | 0 |
COc1ccc2cc(C(C)C(=O)N3C(=O)OCC3(C)C)ccc2c1 | 0 |
CC1C(c2ccccc2)[OH+][B-]([FH+])(c2ccccc2)N1C | 0 |
CCCCN=C(OC1C=CCCC1)SC | 0 |
C=CC1CCC[N+]1(CC(=O)OCC)Cc1ccccc1.[Br-] | 0 |
CCCCC(O)(c1ccccc1)C(O)(c1ccccc1)c1c(F)c(F)c(F)c(F)c1F | 0 |
COc1ccc2cc(C(C)C(O)c3cc(F)c(F)c(F)c3F)ccc2c1 | 0 |
C=C=C(C)C(=O)N(C(C)C)C(C)C | 0 |
CN(C)C=NC(C(=O)O)c1ccccc1.[NaH] | 0 |
O=C(O)C1SCCS1 | 0 |
Nn1nnc2ccccc21 | 0 |
CN(C)CCN(C)P12(Oc3ccccc3O1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 | 1 |
CCCCCCCCCCCCCC(=O)OCC(CCS(=O)(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1)OC(=O)CCCCCCCCCCCCC | 1 |
N=C(N)C1CN(CCc2c[nH]c3ccccc23)C(=O)NC1=O | 0 |
N=C(N)C1CN(CC=O)C(=O)NC1=O | 0 |
Oc1nnc(O)c2c1ccc1oc3ccccc3c12 | 0 |
Cc1c(C2CCSc3ccccc3N2)sc2ccccc12 | 0 |
Cc1ccc(S(=O)(=O)c2scc(-c3ccccc3)c2C)cc1 | 0 |
O=NN1C(c2ccccc2)CC(=NO)CC1c1ccccc1 | 0 |
CC1C(=NO)CC(c2ccccc2)N(N=O)C1c1ccccc1 | 0 |
CC(C)C1C(=NO)CC(c2ccccc2)N(N=O)C1c1ccccc1 | 0 |
CC1C(=NO)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1 | 0 |
COC(OC)C1(c2ccccc2)Oc2ccccc2C1=O | 0 |
CCOc1ccc(C2Oc3c(cccc3OC)C=C2[N+](=O)[O-])cc1OCC | 0 |
O=C1C(=Cc2ccc(O)cc2)Oc2ccccc21 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)Oc2ccccc21 | 0 |
COC(=O)c1ccc(C=C2Oc3ccccc3C2=O)cc1 | 0 |
CN(C)c1ccc(C=C2Oc3ccccc3C2=O)cc1 | 0 |
O=C1C(=Cc2ccccc2)Oc2cc(O)ccc21 | 0 |
O=C1C(=Cc2ccc(Cl)cc2)Oc2cc(O)ccc21 | 0 |
COC(=O)c1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc21 | 0 |
CN(C)c1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 | 0 |
CC(=O)Oc1ccc2c(c1)OC(=Cc1ccc(O)cc1)C2=O | 0 |
COc1ccc(C=C2Oc3cc(OC(C)=O)ccc3C2=O)cc1 | 0 |
CC(=O)Oc1ccc2c(c1)OC(=Cc1ccc(N(C)C)cc1)C2=O | 0 |
COc1ccc(N2C(=O)CC(C3CC(C(C)(C)C)CCC3=O)C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)c(C)c1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(C)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 1 |
COCCN1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O | 0 |
COCCCN1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5cc(Cl)ccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc(Cl)cc4)C(=O)C3C2C1 | 0 |
CCC1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc(OC)cc4)C(=O)C3C2C1 | 1 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc([N+](=O)[O-])cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)c3c4c(c5c([nH]c6ncccc65)c3C2=O)CCC(C(C)(C)C)C4)cc1 | 1 |
COc1ccc(N2C(=O)CC(c3c[nH]c4ncccc34)C2=O)cc1.Cl | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3ccccc3)c21 | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c21 | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c21 | 0 |
Cn1c2ccccc2c2ccc3c(c21)C(=O)c1ccc2c4ccccc4n(C)c2c1C3=O | 0 |
Cn1c2cc(Cl)ccc2c2ccc3c(c21)C(=O)C=CC3=O | 0 |
O=C(O)c1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1 | 0 |
CC1(C)OCC(C2OC(N3OC(CI)CC3c3ccccc3)C3OC(C)(C)OC23)O1 | 0 |
CCCCCCCC1c2cc3nc(cc3C)cc3[nH]c(cc4nc(cc([nH]2)C1(C)CC(=O)N(C)C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C | 0 |
CC1CC2C(=O)OCC(NC(=O)C(Cc3ccccc3)NC(=O)C=CC=CC=CC=CC=CC(=O)NC3=C(O)CCC3=O)C(=O)N3CCCC3C(=O)N(C)C(C)C(=O)NC(C)C(=O)N2C1 | 1 |
CC1NC(=O)C(C)N(C)C(=O)C2CCCN2C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C=CC=CC=CC=CC=CC(=O)NC2=C(O)CCC2=O)COC(=O)C2CCCN2C1=O | 0 |
CC(=O)N1C=Cc2c(c(C)c3c([nH]c4ccccc43)c2C)C1 | 0 |
CCOC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)Cl | 0 |
O=C1CN(c2ccccc2)C(=O)CN1CCN1CC(=O)N(c2ccccc2)CC1=O | 0 |
O=C1CN(c2cccc(Cl)c2)C(=O)CN1CCN1CC(=O)N(c2cccc(Cl)c2)CC1=O | 0 |
O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1CCN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O | 0 |
O=C1CN(c2ccc(Cl)cc2)C(=O)CN1CCN1CC(=O)N(c2ccc(Cl)cc2)CC1=O | 0 |
O=C1CN(c2ccccc2)C(=O)CN1NCNN1CC(=O)N(c2ccccc2)CC1=O | 0 |
O=C1CN(c2cccc(Cl)c2)C(=O)CN1NCNN1CC(=O)N(c2cccc(Cl)c2)CC1=O | 0 |
O=C1CN(c2cccc(C(F)(F)F)c2)C(=O)CN1NCNN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O | 0 |
O=C1CN(c2ccc(Cl)cc2)C(=O)CN1NCNN1CC(=O)N(c2ccc(Cl)cc2)CC1=O | 0 |
CC(=O)OC1=NN=C2COC(c3ccccc3OC(C)=O)=NN2C1 | 0 |
C=CCC12C=C(OC)C(O)C(OC)(C(c3cc(OC)c4c(c3)OCO4)C1C)C2OC(C)=O | 0 |
COc1ccc(Cc2nnc(Nc3ccc(Br)cc3)nc2O)cc1OC | 0 |
Oc1nc(S)nc2nc3c4cccnc4c4ccccc4c3nc12 | 0 |
Nc1nc(O)c2ncn(C3COC(CO)O3)c2n1 | 1 |
COC(=O)CCC(C)C1CCC2(C)c3ccc4c(c3C(=O)CC12C)CCC(OC(C)=O)C4(C)C | 0 |
CC(=O)OC1CCc2c(cc(N)c3c2C(=O)CC2(C)C(C(C)CCCC(C)C)CCC32C)C1(C)C | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CCC12 | 0 |
COc1ccc(C(=CCC(C)C2CCC3C4C(OC(C)=O)CC5CC(OC(C)=O)CCC5(C)C4CC(OC(C)=O)C23C)c2ccc(OC)cc2)cc1 | 0 |
CCN(CC)CCC(=O)c1ccc(C)cc1.Cl | 0 |
CCN1CCC(O)(C=Cc2ccc(C)cc2)C(C(=O)C=Cc2ccc(C)cc2)C1.Cl | 0 |
CCN(CC)CCC(=O)c1ccc(Cl)c(Cl)c1.Cl | 0 |
NC(=S)NN=C1CCc2ccccc2C1 | 0 |
CCN1CCC(O)(C=Cc2ccc(Cl)c(Cl)c2)C(C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1.Cl | 0 |
CCN1CCC(O)(C=Cc2ccc(OC)cc2)C(C(=O)C=Cc2ccc(OC)cc2)C1.Cl | 0 |
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