smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCCCC4)cc1 | CI | 0 |
COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCCCC4)cc1 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccc(Cl)cc1)CCC3 | CI | 0 |
Cc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCC4)cc1 | CI | 0 |
COc1ccc(N=Nc2c(=N)[nH]n3cc4c(nc23)CCC4)cc1 | CI | 0 |
N=c1[nH]n2cc3c(nc2c1N=Nc1ccccc1)CCC3 | CI | 0 |
CCOC(=O)c1nc2c(Cl)c3ncccc3cc2nc1O | CI | 0 |
CCOC(=O)C(C)c1nc2c(Cl)c3ncccc3cc2nc1O | CI | 0 |
CC(C)c1nc2c(Cl)c3ncccc3cc2nc1O | CI | 0 |
CCOC(=O)C(C)c1nc2cc3cccnc3c(Cl)c2nc1O | CI | 0 |
CCOC(=O)C(C)c1nc2cc(N3CCOCC3)c(F)cc2nc1O | CI | 0 |
CCOC(=O)C(C)c1nc2cc(F)c(N3CCOCC3)cc2nc1O | CI | 0 |
CCOC(=O)c1nc2cc(N3CCOCC3)c(F)cc2nc1O | CI | 0 |
CCOC(=O)c1nc2cc(F)c(N3CCOCC3)cc2nc1O | CI | 0 |
CSC1=NC(=Cc2ccccc2)C(=O)N1CN1CCCCC1 | CI | 0 |
COc1ccc(C=C2N=C(SC)N(CN3CCCCC3)C2=O)cc1 | CI | 0 |
CSC1=NC(=Cc2ccc(C)cc2)C(=O)N1CN1CCCCC1 | CI | 0 |
CSC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1CN1CCCCC1 | CI | 0 |
CSC1=NC(=Cc2ccccc2)C(=O)N1CN1CCOCC1 | CI | 0 |
COc1ccc(C=C2N=C(SC)N(CN3CCOCC3)C2=O)cc1 | CI | 0 |
CSC1=NC(=Cc2ccc(C)cc2)C(=O)N1CN1CCOCC1 | CI | 0 |
CSC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1CN1CCOCC1 | CI | 0 |
O=C1C(=Cc2ccccc2)NC(=S)N1CN1CCOCC1 | CI | 0 |
COc1ccc(C=C2NC(=S)N(CN3CCOCC3)C2=O)cc1 | CI | 0 |
Cc1ccc(C=C2NC(=S)N(CN3CCOCC3)C2=O)cc1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)NC(=S)N1CN1CCOCC1 | CI | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccccc1)C3 | CI | 0 |
COc1ccc(N2C=Nn3c(nc4sc(C)c(C)c4c3=O)C2)cc1 | CI | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccc(Cl)cc1)C3 | CI | 0 |
Cc1sc2nc3n(c(=O)c2c1C)N=CN(c1ccc(F)cc1)C3 | CI | 0 |
COC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)n1 | CI | 0 |
COC(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NCc1cc(N(C)C)cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)n1.[Zn] | CI | 0 |
CN(C)c1cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)nc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)c1.[Zn] | CI | 0 |
CN(C)c1cc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)nc(CNC(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)O)c1 | CI | 0 |
CCSc1nc(C)nc2c1sc1nc3ccccc3n12 | CI | 0 |
Nc1ncnc2c1sc1nc3ccccc3n12 | CI | 0 |
Oc1ncnc2c1sc1nc3ccccc3n12 | CI | 0 |
Cc1nc(O)c2sc3nc4ccccc4n3c2n1 | CI | 0 |
O=C1CC(=O)NC(NN2C(=O)C(=Cc3ccccc3)N=C2c2ccccc2)=N1 | CI | 0 |
O=C1CC(=O)NC(NN2C(=O)C(=Cc3ccc(Cl)cc3)N=C2c2ccccc2)=N1 | CI | 0 |
O=C1CC(=O)NC(NN2C(=O)C(=Cc3ccc(Cl)c(Cl)c3)N=C2c2ccccc2)=N1 | CI | 0 |
COc1ccc(C=C2N=C(c3ccccc3)N(NC3=NC(=O)CC(=O)N3)C2=O)cc1 | CI | 0 |
O=C1CC(=O)NC(NN2C(=O)CSC2c2ccccc2)=N1 | CI | 0 |
O=C1CC(=O)NC(NN2C(=O)CSC2c2ccc(Cl)cc2)=N1 | CI | 0 |
O=C1CC(=O)NC(NN2C(=O)CSC2c2ccc(Cl)c(Cl)c2)=N1 | CI | 0 |
COc1ccc(C2SCC(=O)N2NC2=NC(=O)CC(=O)N2)cc1 | CI | 0 |
COc1ccc(C2CC(c3c(O)ccc4ccccc34)=NN2)cc1OC | CI | 0 |
Oc1ccc2ccccc2c1C1=NNC(c2ccc(Cl)cc2)C1 | CI | 0 |
COc1ccc(C2CC(c3c(O)ccc4ccccc34)=NN2C(C)=O)cc1OC | CI | 0 |
CC(=O)N1N=C(c2c(O)ccc3ccccc23)CC1c1ccc(Cl)cc1 | CI | 0 |
COc1cccc(NC(=O)c2c(SC)c(C#N)c(=O)n(N)c2N)c1 | CI | 0 |
CSc1c(C(=O)Nc2ccc(Cl)cc2)c(N)n(N)c(=O)c1C#N | CI | 0 |
CSc1c(C(=O)Nc2ccc(C)cc2)c(N)n(N)c(=O)c1C#N | CI | 0 |
CSc1c(C(=O)Nc2ccccc2)c(N)n(N)c(=O)c1C#N | CI | 0 |
COc1cccc(NC(=O)c2c(SC)[nH][nH]c2=N)c1 | CI | 0 |
CSc1[nH][nH]c(=N)c1C(=O)Nc1ccc(C)cc1 | CI | 0 |
CSc1[nH][nH]c(=N)c1C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CSc1[nH][nH]c(=N)c1C(=O)Nc1ccccc1 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)CCCC1=Cc1ccc(O)c(CN2CCCCC2)c1 | CI | 0 |
O=C1C(=Cc2ccccc2)CCCC1=Cc1ccc(O)c(CN2CCCCC2)c1 | CI | 0 |
Cc1ccc(C=C2CCCC(=Cc3ccc(O)c(CN4CCCCC4)c3)C2=O)cc1 | CI | 0 |
COc1ccc(C=C2CCCC(=Cc3ccc(O)c(CN4CCCCC4)c3)C2=O)cc1 | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nnc3ccc4ccccc4n23)c(S)cc1Cl | CI | 0 |
O=S(=O)(Nc1nnc2ccc3ccccc3n12)c1ccc(Cl)cc1S | CI | 0 |
O=S(=O)(Nc1nnc2ccc3ccccc3n12)c1ccc(F)cc1S | CI | 0 |
Cc1cc(Cl)cc(S)c1S(=O)(=O)Nc1nnc2ccc3ccccc3n12 | CI | 0 |
O=C(O)CC1NC(C(=Cc2ccccc2O)NC(=O)c2ccccc2)OC1=O | CI | 0 |
O=C(O)CC1NC(C(=Cc2ccccc2)NC(=O)c2ccccc2)OC1=O | CI | 0 |
O=C(O)CCC1NC(C(=Cc2ccccc2O)NC(=O)c2ccccc2)OC1=O | CI | 0 |
CC1NC(C(=Cc2ccccc2O)NC(=O)c2ccccc2)OC1=O | CI | 0 |
[N-]=[N+]=N[IH2]1OC(=O)c2ccccc21 | CM | 1 |
N#C[IH2]1OC(=O)c2ccccc21 | CI | 0 |
CCC(=O)N[IH2]1OC(=O)c2ccccc21 | CI | 0 |
CC(C)(C)C#C[IH2]1OC(=O)c2ccccc21 | CI | 0 |
O=C1CC(c2cccc(Cl)c2)n2cccc21 | CI | 0 |
O=C1CC(c2cccc(Br)c2)n2cccc21 | CI | 0 |
COc1cccc(C2CC(=O)c3cccn32)c1 | CI | 0 |
O=C1CC(c2ccccc2)n2cccc21 | CI | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N3c4ccccc4Sc4ccccc43)CC2c2ccccc2)cc1 | CI | 0 |
Cc1cccc(NC(=O)CC(=O)N2N=C(N3c4ccccc4Sc4ccccc43)CC2c2ccccc2)c1 | CI | 0 |
COc1ccccc1NC(=O)CC(=O)N1N=C(N2c3ccccc3Sc3ccccc32)CC1c1ccccc1 | CI | 0 |
O=C(CC(=O)N1N=C(N2c3ccccc3Sc3ccccc32)CC1c1ccccc1)Nc1ccccc1Cl | CI | 0 |
N#Cc1c(-c2ccccc2)[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)c1=O | CI | 0 |
COc1ccc(-c2[nH]c(=O)n(C3OC(CO)C(O)C(O)C3O)c(=O)c2C#N)cc1 | CI | 0 |
Cc1ccc(-c2[nH]c(=O)n(C3OC(CO)C(O)C(O)C3O)c(=O)c2C#N)cc1 | CI | 0 |
N#Cc1c(-c2ccc(Cl)cc2)[nH]c(=O)n(C2OC(CO)C(O)C(O)C2O)c1=O | CI | 0 |
CC(=O)OCC1OC(Sc2nc(-c3ccccc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-c2nc(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(=O)c2C#N)cc1 | CI | 0 |
CC(=O)OCC1OC(Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(Sc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OC1CCn2c1nc1cc([N+](=O)[O-])c(C)cc12 | CI | 0 |
CC(=O)Nc1cc2nc3n(c2cc1C)CCC3OC(C)=O | CI | 0 |
CC(=O)Nc1c(C)cc2c(nc3n2CCC3OC(C)=O)c1[N+](=O)[O-] | CI | 0 |
CC(=O)Nc1c(C)cc2c(nc3n2CCC3O)c1[N+](=O)[O-] | CI | 0 |
CC(C)CC(=O)OCC1CCC[N+]2(C)CCCCC12.[I-] | CI | 0 |
CC=CC(=O)OCC1CCC[N+]2(C)CCCCC12.[I-] | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OCC1CCC[N+]2(C)CCCCC12.[I-] | CI | 0 |
CC(C)(C)C(=O)OCC1CCC[N+]2(C)CCCCC12.[I-] | CI | 0 |
CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=N)oc2c1 | CI | 0 |
COc1ccc2oc(=N)c(C(=O)Nc3ccccc3)cc2c1 | CI | 0 |
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