smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc2c(cc1C)[n+](=O)[c-](C)[c-](C(=O)CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc1cccc(Cl)c1C)[n+]2=O.[Cl-] | 0 |
Cc1c(C(=O)CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-].[Cl-] | 0 |
COC(=O)C(=O)C(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)OC | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1nc2ccccc2o1 | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2cc(Cl)ccc2Cl)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc1cc(Cl)ccc1Cl)c(C)[n+]2[O-].[Cl-] | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1ccccc1C(C)C)c(C)[n+]2[O-] | 0 |
CCOc1ccc(NC(=O)C(=O)CC(=O)c2c[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1 | 0 |
Cc1c(C(=O)CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C)c(C)[n+]2[O-] | 0 |
CCOc1ccc(NC(=O)C(=O)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 | 0 |
N#CC1(c2nc3ccccc3o2)C(=O)C(=O)N(C2C3CC4CC(C3)CC2C4)C(=O)C1=O | 0 |
CCOc1ccccc1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1ccc(NC(=O)C(=O)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1C | 0 |
CC(=NNS(=O)(=O)c1ccc(C)cc1)C1=C(C)Nc2ccccc2S1 | 0 |
COc1ccc2c(c1)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1cccc(Cl)c1C)c(C)[n+]2[O-] | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1cc(Cl)ccc1NC(=O)CCC(CC(=O)C(C)C)=NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C[n+]2ccccc2)cc1C.[Cl-] | 0 |
CCC(CC(=O)CCC(=O)Nc1ccccc1[N+](=O)[O-])=NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
Cc1ccc(C)c(NC(=O)CCC(=NNC(=O)c2c(O)ccc3ccccc23)C(C)C(=O)c2ccc(O)cc2)c1 | 1 |
COC(=O)CCC(=O)C(CC(=O)OC)C(=O)CCC(=O)NCCc1ccccc1 | 0 |
CCCCCCC(=O)CC(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=NNC(N)=O | 0 |
COc1ccc(NC(=O)CCC(CC(=O)c2ccco2)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(N)=O)ccc1O | 0 |
O=C(CCc1cc(-c2ccccc2)nc(S)n1)Nc1ccccc1[N+](=O)[O-] | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNc2nnc(C)n2N)cc1C | 0 |
Cc1ccc(NC(=O)CCc2cc(C(C)(C)C)nc(S)n2)cc1C | 0 |
NNC(=O)C(=O)NN=C(CCC(=O)Nc1ccc(Cl)cc1)Cc1nc2ccccc2s1 | 0 |
O=C(Nc1nccs1)c1cc(C2=CC=CC([N+](=O)[O-])C=C2)nc(S)n1 | 0 |
O=C(C[n+]1ccccc1)NN=C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)CC(=O)c1ccccc1.[Cl-] | 0 |
CCCC(=NNC(=O)C(N)=O)C(CC)C(=O)CCC(=O)N(Cc1ccccc1)Cc1ccccc1 | 0 |
O=C(CCc1cc(-c2ccc(F)cc2)n[nH]1)N(Cc1ccccc1)Cc1ccccc1 | 0 |
COc1ccc(NC(=O)CCc2cc(C(C)(C)C)[nH]n2)cc1 | 0 |
CCC(CC(=O)CCC(=O)Nc1c(C)cccc1C)=NNC(=O)NN | 0 |
NNC(=S)NN=C(CCCC(=O)NCCc1ccccc1)CC(=O)c1ccccc1 | 0 |
COc1cc(C(=O)CC(CCCC(=O)Nc2ccccc2[N+](=O)[O-])=NNC(=O)c2cc3ccccc3cc2O)ccc1O | 0 |
O=C(CCc1ccccc1)On1nnc2ccccc2c1=O | 0 |
COc1ccc2c(-c3cc4ccccc4o3)cc(=O)oc2c1 | 0 |
O=C(C=Cc1ccc2c(c1)OCO2)N1CCCCC1 | 0 |
CC1C(=O)CC2OC3CC(C)(Cl)C(Br)CC31C2(C)C | 0 |
CC1(Br)CC2OC3(Br)C=CC(C)(O)C2(CC1=O)C3(C)C | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2C2C(C1)C2(Cl)Cl | 0 |
c1ccc(C2OC3(CCCC4CC43)OC2c2ccccc2)cc1 | 0 |
CC1(O)OC(=O)c2ccc3ccccc3c21 | 0 |
Cc1ccc(C2OC(=O)c3c2ccc2ccccc32)cc1 | 0 |
COc1cccc2c1C(c1cccc3ccccc13)OC2=O | 0 |
CC1(c2cccc3ccc(F)cc23)OC(=O)c2ccccc21 | 0 |
COc1ccc2c(C3(C)OC(=O)c4ccccc43)cccc2c1 | 0 |
CC1(c2cccc3ccccc23)OC(=O)c2cccc(F)c21 | 0 |
Cc1cccc2c1CCC21OC(=O)c2c1cc(F)c1ccccc21 | 0 |
COc1cccc2c1C(c1ccc3ccccc3c1)OC2=O | 0 |
COc1ccc2c(c1)C(c1ccc3ccccc3c1)OC2=O | 0 |
O=C1OC(c2cccc3ccc(Br)cc23)c2ccccc21 | 0 |
COc1ccc(OC)c2c3c(ccc12)C1(CCc2c(C)cccc21)OC3=O | 0 |
COc1cccc2ccc3c(c12)C(O)OC31CCc2c(C)cccc21 | 0 |
COc1cc(C2(C)OC(=O)c3ccccc32)c(OC)c2ccccc12 | 0 |
COc1ccc(OC)c2c3c(ccc12)C(C)(c1ccccc1)OC3=O | 0 |
OCC1OC2(CCCC3CC32)OC1CO | 0 |
COC(=O)C1OC2(CCCC3CC32)OC1C(=O)OC | 0 |
CC(C)(O)C1CCC23CCCC(=O)C2(C1)C3 | 0 |
COCC1OC2(CCCC2O)OC1COC | 0 |
OC1C(Br)CC2(OC(COCc3ccccc3)C(COCc3ccccc3)O2)C1O | 0 |
C=C(CCCO)C1CCC(C)(O)C1C | 0 |
COc1cc2c(cc1OC)C(C(O)c1ccccc1)NCC2 | 0 |
COc1cc2c(cc1OC)C1C(c3ccccc3)OCN1CC2 | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCCN(C)C)CCC4(C)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)CCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-])CCC4(C)C3CCC12C | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(C(=O)NCC[N+](C)(C)CCCS(=O)(O)=[OH+])CCC4(C)C3CCC12C | 0 |
CCC(=C(c1ccccc1)c1ccc(OCC[N+](C)(C)C)cc1)c1ccccc1.[I-] | 0 |
CCCCCCC=CCCCCCCCCCC1=C(CN(C)C)C(=O)C=C(OC)C1=O.Cl | 0 |
CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)C(=O)C4OC43C12C | 0 |
CC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1 | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)C(Cl)(Cl)Cl)CC1=Cc1ccccc1 | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)C(F)(F)F)CC1=Cc1ccccc1 | 0 |
CCOC(=O)N1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1 | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)OCC(Cl)(Cl)Cl)CC1=Cc1ccccc1 | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)Oc2ccccc2)CC1=Cc1ccccc1 | 0 |
COc1ccc(OC(=O)N2CC(=Cc3ccccc3)C(=O)C(=Cc3ccccc3)C2)cc1 | 0 |
Cc1ccc(OC(=O)N2CC(=Cc3ccccc3)C(=O)C(=Cc3ccccc3)C2)cc1 | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)Oc2ccc(Cl)cc2)CC1=Cc1ccccc1 | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1=Cc1ccccc1 | 0 |
O=C1C(=Cc2ccccc2)CN(C(=O)OCc2ccccc2)CC1=Cc1ccccc1 | 0 |
N[Co-4](N)(N)(N)(N)[OH+][N+](=O)[O-].[O-][Cl+3]([O-])([O-])O | 0 |
N[Co-4](N)(N)(N)(N)[OH+]C(=O)C(=O)[O-].[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O | 0 |
NC(=O)[OH+][Co-4](N)(N)(N)(N)N.[IH2+] | 0 |
N[Co-4](N)(N)(N)(N)[NH+]=[N+]=[NH2+].[IH2+] | 0 |
N#C[SH+][Co-4](N)(N)(N)(N)N.O=S([O-])(O)=[OH+] | 0 |
CC(C)CC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O | 0 |
CCCCC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O | 0 |
CCCC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O | 0 |
N[Co-4](N)(N)(N)(N)[OH+]C(=O)CCl.[O-][Cl+3]([O-])([O-])O | 0 |
CC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])[OH2+] | 0 |
CC(C)(C)C(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O | 0 |
CCCCCCCC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O | 0 |
CC=CC(=O)[OH+][Co-4](N)(N)(N)(N)N.[O-][Cl+3]([O-])([O-])O | 0 |
N[Co-4](N)(N)(N)(N)N.[Br-] | 0 |
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