smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1cc(O)nc(NNC(C#N)c2ccccc2O)n1 | 0 |
Cc1cc(O)nc(NNC(C#N)c2ccc(O)cc2)n1 | 0 |
Cc1cc(O)nc(NNC(C#N)c2cccc(O)c2)n1 | 0 |
Cc1cc(O)nc(NNC(C#N)c2ccc([N+](=O)[O-])cc2)n1 | 0 |
Cc1cc(O)nc(NNC(C#N)c2cccc([N+](=O)[O-])c2)n1 | 0 |
COc1ccc(C(C#N)NNc2nc(C)cc(O)n2)cc1OC | 0 |
Cc1cc(O)nc(NNC(C#N)c2ccco2)n1 | 0 |
Cc1cc(O)nc(NNC(C#N)c2ccc(N(C)C)cc2)n1 | 0 |
COc1cc(C(C#N)NNc2nc(C)cc(O)n2)cc(OC)c1OC | 0 |
Cc1cc(O)nc(NNC(C#N)c2c(O)ccc3ccccc23)n1 | 0 |
N#CC(NNC(=O)c1ccccc1O)c1ccccc1 | 0 |
N#CC(NNC(=O)c1ccccc1O)c1ccccc1O | 0 |
N#CC(NNC(=O)c1ccccc1O)c1ccc(O)cc1 | 0 |
N#CC(NNC(=O)c1ccccc1O)c1cccc(O)c1 | 0 |
COc1cc(C(C#N)NNC(=O)c2ccccc2O)ccc1O | 0 |
COc1ccc(C(C#N)NNC(=O)c2ccccc2O)cc1OC | 0 |
N#CC(NNC(=O)c1ccccc1O)c1c(O)ccc2ccccc12 | 0 |
N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccccc1 | 0 |
Cc1cc2ncn(-c3nc4ccccc4nc3C(C#N)S(C)(=O)=O)c2cc1C | 0 |
Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCOCC2)cc1 | 0 |
N#Cc1c2nc3ccccc3nc2n2ccccc12 | 0 |
CCOC(=O)c1ccn2c(c1)c(C#N)c1nc3ccccc3nc12 | 0 |
Brc1c2nc3ccccc3nc2n2ccc3ccccc3c12 | 0 |
Cc1ccc(S(=O)(=O)c2c(N)c3nccn3c3nc4ccccc4nc23)cc1 | 0 |
Cc1ccc(S(=O)(=O)C2c3nc4ccccc4cc3-c3nc4ccccc4nc32)cc1 | 0 |
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n3c2[nH]c2ccccc23)cc1 | 0 |
Cc1ccc(S(=O)(=O)C2=c3nc4ccccc4cc3=C3C(=O)c4ccccc4C(=O)C32)cc1 | 0 |
C=C1CCC23CC(CCC2C12CC(c1ccoc1)OC2=O)OC3=O | 0 |
COC(=O)C1C2CCC3C45CC(c6ccoc6)OC4OC(O2)C13CCC5C | 0 |
C(=Cc1c2oc(-c3ccccc3)cc(-c3ccccc3)c-2c2ccccc12)C=C1c2ccccc2-c2c(-c3ccccc3)cc(-c3ccccc3)[o+]c21.[O-][Cl+3]([O-])([O-])O | 0 |
O=P(CCOc1ccccc1OCCP(=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
COc1ccc(C2SC(=Cc3ccccc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
COc1ccc(C2SC(=Cc3ccccc3O)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
COc1ccc(C=C2SC(c3ccc(OC)cc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 | 0 |
COc1ccc(C2SC(=Cc3ccc(O)cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
COc1ccc(C2SC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
COc1ccc(C2SC(=Cc3cccc([N+](=O)[O-])c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
COc1ccc(C2SC(=Cc3cccc(O)c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
COc1ccc(C2SC(=Cc3ccc(OC)cc3OC)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
COc1ccc(C2SC(=Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
COc1ccc(C2SC(=Cc3cccc(OC)c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccccc1 | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1cccc(Cl)c1 | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccc(Cl)cc1 | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] | 0 |
CCCCNC(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)Nc1ccccc1 | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)Nc1cccc(Cl)c1 | 0 |
COc1cccc(NC(=S)Nn2c(C)nc3ccccc3c2=O)c1 | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)NC1CCCCC1 | 0 |
Cc1nc2ccccc2c(=O)n1NC(=S)Nc1ccc(Cl)cc1 | 0 |
C=C(C)C12CC3CC(C(=NO)C(C1)C3=NO)C2(C)O | 0 |
C=CCn1c(=S)sc2c(C(=O)OCC)c3c(C)cc(C)cn3c2c1=O | 0 |
COC(=O)C1=C(C(=O)OC)C2C(C)=CC(C)=CN2C(C#N)=C(SC)S1 | 0 |
CCOC(=O)C1=C(C(=O)OCC)C2c3ccccc3C=CN2C(C(=O)OCC)=C(SC)S1 | 0 |
COC(=O)C1=C(SC)SC2(C(=O)OC)C3C=C(C)C4C(N13)C42C(=O)OC | 0 |
NC(=O)C1(c2ccccc2)Nc2ccccc2S1 | 0 |
N#CC(NC12CC3CC(CC(C3)C1)C2)c1ccccc1C(F)(F)F | 0 |
N#CC(Nc1cccc(C(F)(F)F)c1)c1ccccc1C(F)(F)F | 0 |
CN1CCCC(CNC2C3CC4CC(C3)CC2C4)C1 | 0 |
CC(=O)N(CC1CN(Cc2ccccc2)CCC1O)C12CC3CC(CC(C3)C1)C2 | 0 |
CC(=O)N(CC1CCCN(C)C1)C1C2CC3CC(C2)CC1C3 | 0 |
NS(=O)(=O)c1ccc(NC(=O)c2ccccc2SSc2ccccc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | 1 |
[O-]c1on[n+]2c1c(Nc1ccc(Cl)cc1)nc1ccccc12 | 0 |
COc1c(C(C)C)cc2c3c1OC(=O)C31CCCC(C)(C)C1CC2 | 0 |
CCOC1c2cc(C(C)C)c(O)c(O)c2C23CCCC(C)(C)C2C1OC3=O | 0 |
CC=CC#CC#CC(O)C(C=CCCCO)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | 0 |
O=C(c1cccnc1)[N+]1=[C-]c2ccc[o+]2[Ni-2]12[N+](C(=O)c1cccnc1)=[C-]c1ccc[o+]12 | 0 |
O=C(c1cccnc1)[N+]1=[C-]c2ccc[o+]2[Co-2]12[N+](C(=O)c1cccnc1)=[C-]c1ccc[o+]12 | 0 |
Clc1ccc([N+]2=C3C=Cc4ccccc4[O+]3[Co-2]23[N+](c2ccc(Cl)cc2)=C2C=Cc4ccccc4[O+]23)cc1 | 0 |
Clc1ccc([N+]2=C3C=Cc4ccccc4[O+]3[Ni-2]23[N+](c2ccc(Cl)cc2)=C2C=Cc4ccccc4[O+]23)cc1 | 0 |
C=COCCCOc1ccccc1 | 0 |
CC12CCC3=C(CSC4=C3CSc3ccccc34)C1=CCCC2=O | 0 |
OC1CCOc2ccccc21 | 0 |
OC1CCSc2ccccc21 | 0 |
Cc1ccc2c(=O)c3ccccc3sc2c1 | 0 |
COCC1C2OC(C)(C)OC2C(=O)N1C(=O)c1ccc(OC)cc1 | 0 |
CC(c1ccc2c(c1)CCC1C2CC2OC23CC=CC(=O)C13C)C1CC2(C)OC2(C)C(O)O1 | 0 |
C=C1C(=O)OC2CC(C)C3CC(=O)C(C)=C3CC12 | 0 |
CC1(C)Cc2c(C#N)c(N)c3c(c2CO1)C(=O)OC3=O | 0 |
COc1c2c(c3ccccc3c1O)C1C=CC2C1 | 0 |
COc1c(O)c2ccccc2c2cc(O)ccc12 | 0 |
CCN(CC)C(=O)c1cc(OC(C)C)ccc1-c1c(C)cc(OC(C)C)c(OC)c1OC | 0 |
NNc1nnc(-c2ccccc2)nc1Cc1ccccc1 | 0 |
CC1=CC2(C=C(C(=O)O)C34CCCC(C)(C)C3CC2OC4)OC1=O | 0 |
COC1C=CC23c4cc5c(cc4C(=O)OC2CN(C)C3C1)OCO5 | 0 |
CN1Cc2cc3c(cc2-c2ccccc21)OCO3 | 0 |
COc1c(Cl)cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCC(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Br)c(O)c(C(=O)O)c5)c5cc(Br)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CCC4(C)C3CCC12C.N | 1 |
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.N | 0 |
COc1c(C(=O)c2cc(Cl)cc(S(=O)(=O)N(C)C=O)c2OC)cc(Cl)cc1S(=O)(=O)N(C)C=O | 0 |
COc1ccc(C(=O)c2ccc(OC)c(S(=O)(=O)n3ccnc3)c2)cc1S(=O)(=O)n1ccnc1 | 0 |
CCCCCC1=C(c2ccc(OC)c(S(=O)(=O)N(C)C)c2)c2cc(S(=O)(=O)N(C)C)c(OC)cc2S1(=O)=O | 0 |
CCOC(=O)C(C(C)=O)C(CC(=O)OC)NC(=O)OCc1ccccc1 | 0 |
COC(=O)CC1C(C(C)(OC)OC)C(=O)N1[Si](C)(C)C(C)(C)C | 0 |
COC(=O)CC1NC(=O)C1(C)C(C)O | 0 |
COC(=O)CC1NC(=O)C1C(C)O[Si](C)(C)C(C)(C)C | 0 |
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