smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN(C)CC1CCCCCCCCCCCCC(CN(C)C)C1=O.Cl | 0 |
CN(C)CC1CCCCCCCCCC(CN(C)C)C1=O.Cl | 0 |
Cl.O=C1C(CN2CCOCC2)CCCC1CN1CCOCC1 | 0 |
CN(C)CC1CCCCC(CN(C)C)C1=O.Cl | 0 |
CN(C)CC1CCCCCC(CN(C)C)C1=O.Cl | 0 |
Cc1cn(C2CC(Sc3ccccn3)C(CO)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC(Sc3c[nH]nn3)C(CO)O2)c(=O)[nH]c1=O | 0 |
COCc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O | 1 |
[N-]=[N+]=NC1CC(n2cc(CO)c(=O)[nH]c2=O)OC1CO | 0 |
COCc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O | 1 |
O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1CO | 0 |
COc1cc2c(OC)cc1CSCc1sc(C)c(c1Br)CSC2 | 0 |
C1=NN2C(=NC3=C(Cc4ccccc43)C2c2ccccc2)N1 | 0 |
COc1c(OC)c(N)c2cc(C)c(=O)c(C)cc2c1N | 0 |
COC1=C(OC)C(=O)c2cc(C)c(=O)c(C)cc2C1=O | 0 |
O=C1C(Br)=C(Br)C(=O)c2ccc(=O)ccc21 | 0 |
COC(=O)c1cc2cc(OC)c(OC)cc2cc(C(=O)OC)c1=O | 0 |
O=C1c2cnccc2Cc2cccc3c2N1c1ccccc1S3 | 0 |
COC(=O)c1cc2ccccc2c2nc3ccccc3c(Cl)c12 | 0 |
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c1[nH]c1ccc(NC3OC(CO)C(O)C(O)C3O)cc12 | 0 |
COc1ccc2c(C)c(CNc3ccccc3)c(=O)oc2c1OC | 0 |
CC1NCC(O)C(O)C1O | 0 |
CC(=O)Nc1ccc(C=Cc2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | 0 |
Cc1noc(N=C2C=C(Nc3onc(C)c3C)C(=O)c3ccccc32)c1C | 0 |
Cc1cnoc1N=C1C=C(Nc2oncc2C)C(=O)c2ccccc21 | 0 |
Cc1cc(N=C2C=C(Nc3cc(C)on3)C(=O)c3ccccc32)no1 | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccc(Br)cc1 | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccc(Br)cc1 | 0 |
CS(=O)(=O)NNS(=O)(=O)c1ccc2ccccc2c1 | 0 |
CCCCCC(C=CC1C2CC(=O)OC2CC1N1CCOCC1)OC1CCCO1 | 0 |
CC1c2c(cc(O)n(Cc3ccccc3)c2=O)C(=O)N1C | 0 |
CC1c2c(cc(O)n(Cc3ccccc3)c2=O)C(=O)N1Cc1ccccc1 | 0 |
CCCN1C(=O)c2cc(O)n(Cc3ccccc3)c(=O)c2C1C | 0 |
CCCCN1C(=O)c2cc(O)nc(O)c2C1C | 0 |
CCCN1C(=O)c2cc(O)nc(O)c2C1C | 0 |
N=C(N)CCNC(=O)c1c[nH]c2nc(N)nc(O)c12 | 0 |
CCCN1CN(C(C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c2ccc(O)cc2)CSC1=S | 0 |
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N3CSC(=S)N(C(C)C)C3)C2SC1 | 0 |
CCCN1CN(C(C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c2ccccc2)CSC1=S | 0 |
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccccc3)N3CSC(=S)N(C(C)C)C3)C2SC1 | 0 |
CCCN1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)CSC1=S | 0 |
CC(C)N1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)CSC1=S | 0 |
CCCN1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccc(O)cc2)CSC1=S | 0 |
CC(C)N1CN(C(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccc(O)cc2)CSC1=S | 0 |
O=C(C=Cc1ccccc1)CCc1c(O)c2ccccc2oc1=O | 0 |
Cc1cccc(C)c1NC(=O)C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)=NNC(N)=O | 0 |
COc1ccccc1NC(=O)C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)=NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
Cc1ccc(NC(=O)C(Cc2cc(=O)oc3cc(O)ccc23)=NNC(=O)C[N+](C)(C)C)cc1C.[Cl-] | 0 |
O=C1NC(=O)C(CC2CCCCCCCCCCC2=O)C(=O)N1 | 0 |
C=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(=NNC(N)=S)c2ccccc2o1 | 0 |
COc1ccc(C(=O)C(CC2C(=O)CC(C)(C)C(C(=O)C(=O)Nc3c(C)cccc3C)C2=O)c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(NC(=O)C(CC2=Nc3ccc([N+](=O)[O-])cc3NC2O)=NNC(=O)C[N+](C)(C)C)c(OC)c1.[ClH2+] | 0 |
NC(=S)NN=C(Cc1nc2ccc(Cl)cc2nc1O)C(=O)Nc1ccc(Cl)cc1 | 0 |
Cc1ccc(NC(=O)C(Cc2nc3ccc([N+](=O)[O-])cc3nc2O)=NNC(=O)C[n+]2ccccc2)c(C)c1.[Cl-] | 0 |
NC(=S)NN=c1cc(C(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])oc2ccccc12 | 0 |
C[N+](C)(C)CC(=O)NN=C(CC(=O)CC(C1=C(O)c2ccccc2OC1)c1ccccc1)C(=O)Nc1cccc(Cl)c1.[Cl-] | 0 |
O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)c1c(O)c2ccccc2oc1=O | 0 |
Cc1cccc(C)c1NC(=O)C(CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NO | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(Cl)cc1Cl)c1nc2ccc(Cl)cc2nc1O | 0 |
CC1(C)CC(=O)C(CCC(=O)C=Cc2ccccc2)C(=O)C1 | 0 |
Cc1ccc(C(=O)CCC2C(=O)CC(C)(C)CC2=O)cc1 | 0 |
Cc1ccc(NC(=O)C(CC2Nc3c(ccc4c3C(=O)c3ccccc3C4=O)NC2O)=NNC(C)(C)C)cc1 | 0 |
CC1(C)CC2=C(SC3C=CC=CC3N2)C(=O)C1C(=O)C(N)=O | 0 |
Cc1cc(Cl)ccc1NC(=O)C(CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NO | 0 |
CCCCOC(=O)C(=O)C(CC(C(=O)Cc1ccccc1)c1ccccc1)C(=O)C=C(C)C | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(Cl)cc2nc1O | 0 |
Cc1cc(Cc2cc(C)c(NC(=O)C(=O)C3CCC4=C(SC5C=CC=CC5N4)C3=O)c(C(C)C)c2)cc(C(C)C)c1NC(=O)C(=O)C1CCC2=C(SC3C=CC=CC3N2)C1=O | 0 |
COC(=O)C(=O)C(C(=O)C(=O)Nc1ccc(C)cc1C)c1nc2ccc(Cl)cc2nc1O | 0 |
C[N+](C)(C)CC(=O)NN=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.[Cl-] | 0 |
NC(=O)NN=C(Cc1cc(=O)oc2cc(O)ccc12)C(=O)Nc1ccccc1C(N)=O | 0 |
Cc1cc(Br)cc(C)c1NC(=O)C(=O)C1C(=O)C(CC2C(=O)c3ccccc3C2=O)C(=O)CC1(C)C | 0 |
O=C(C[n+]1ccccc1)NN=C(C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O)c1c(O)c2ccc(O)cc2oc1=O.[Cl-] | 0 |
O=C1NC(=O)C(CC(C(=O)C(=O)Nc2ccccc2Cl)C(=O)c2ccc3ccccc3c2)C(=O)N1 | 0 |
CCOc1ccc2nc(NC(=O)C(=O)C3C(=O)C(CC4C(=O)c5ccccc5C4=O)C(=O)CC3(C)C)sc2c1 | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)C1CCC2=C(Sc3ccccc3N2)C1=O | 0 |
CC(C)c1cccc(C(C)C)c1NC(=O)C(CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NO | 0 |
Cc1ccc(NC(=O)C(=O)C2C(=O)C3=C(CC2(C)C)NC2C=CC=CC2S3)c(C)c1 | 0 |
Cc1nc(C(N)=S)sc1C(C=Cc1ccc(Cl)c(Cl)c1)=NNC(C)(C)C | 0 |
C=C(Nc1nc2ccc(C)cc2s1)C(=O)C(CC)C(=O)C(CC)CC1C(=O)NC(=O)NC1=O | 0 |
CCCCOC(=O)C(=O)C(CC(CC)C(=O)c1ccccc1)C(=O)C=C(C)C | 0 |
Cc1ccc(C)c(NC(=O)C(=O)C2C(=O)C3=C(CC2(C)C)Nc2ccccc2S3)c1 | 0 |
COC(=O)C(=NNC(N)=O)C(C(=O)C(=O)Nc1ccc(C)cc1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
COC(=O)C(=NN)C(C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(C(=O)c3ccccc3)cc2nc1O | 0 |
Cc1nc(C(N)=S)sc1C(CC(=O)C(=O)Nc1cccc2ccc(O)cc12)=NNC(=O)c1ccncc1 | 0 |
COc1ccc(CCN2C(=O)C(=O)c3ccccc32)cc1OC | 0 |
CC(C)c1cc(C2=[O+][Cu-5]345([OH+]C(c6cc(C(C)C)cc(C(C)C)c6O)=[O+][Mn+2]6(Oc7c(cc(C(C)C)cc7C(C)C)C(=[O+]6)[OH+]3)[O+]=C(c3cc(C(C)C)cc(C(C)C)c3O)[OH+]4)[OH+]C(c3cc(C(C)C)cc(C(C)C)c3O)=[O+][Mn+2]3(Oc4c(cc(C(C)C)cc4C(C)C)C(=[O+]3)[OH+]5)[OH+]2)c(O)c(C(C)C)c1 | 0 |
CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1.Cl | 0 |
CN(C(=O)C12C3C4C1C1C2C3C41I)C(C)(C)C | 0 |
CC(C)(C)NC(=O)C12C3C4C1C1C2C3C41I | 0 |
O=C(CC12C3C4C1C1C2C3C41CC(=O)NO)NO | 0 |
c1ccc(SC23C4C5C6C4C2C6C53)nc1 | 0 |
CN(C(=O)C12C3C4C1C1C4(C(=O)C45C6C7C4C4C5C6C74C)C3C12C)C(C)(C)C | 0 |
COC(=O)C1CCc2c1c(=O)n1c([nH]c3ccccc31)c2C#N | 0 |
CCOC(=O)C1CCc2c1c(C#N)c1[nH]c3ccccc3n1c2=O | 0 |
Cc1c(CCO)c(=O)n2c([nH]c3ccccc32)c1C#N | 0 |
Cc1c(CCCl)c(Cl)n2c(nc3ccccc32)c1C#N | 0 |
CN1C(=O)n2c(nc3ccccc32)C(N=[N+]=[N-])(N=[N+]=[N-])C1=O | 0 |
Cn1c(=O)c(N=Nc2c(=O)n(C)c(=O)n3c2[nH]c2ccccc23)c2[nH]c3ccccc3n2c1=O | 0 |
Cc1cccc(C2=NC(C)(C)C(C)(C)N=C2c2cccc(C)n2)n1 | 0 |
c1ccc(C2CN=C(c3ccccn3)C(c3ccccn3)=N2)cc1 | 0 |
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