smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)CCCC(C)C1CCC2C3CC(=CC#N)C4CCCCC4(C)C3CCC12C | 0 |
COC1=CC2=CCC3C(CCC4(C)C(C(C)=O)CCC34)C2(C)CC1 | 0 |
COC(=O)c1cc(C(=CCCC(C)C2CCC3C4CCC5CCCCC5(C)C4CCC23C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
COC(=O)c1cc(C(=CCCC(C)C2CCC3C4CCC5CC(F)(F)CCC5(C)C4CCC23C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
CCCCCC=C(c1cc(Br)c(OC)c(C(=O)O)c1)c1cc(Br)c(OC)c(C(=O)O)c1 | 0 |
COC(=O)c1cc(C(=O)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC | 0 |
COC(=O)c1cc(Cc2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCP(=O)(c5ccccc5)c5ccccc5)CCC4(C)C3CCC12C | 0 |
CCCCCC=C(c1cc(Cl)c(OC)c(C(=O)NO)c1)c1cc(Cl)c(OC)c(C(=O)NO)c1 | 0 |
CNC(=S)NNc1ncnc2c1ncn2-c1ccc(C)cc1 | 0 |
Cc1ccc(-n2cnc3c(NN=C4SCC(=O)N4c4ccccc4)ncnc32)cc1 | 0 |
CNC(=S)NNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1ccc(C)cc1 | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NNC(=S)NCc4ccccc4)ncnc32)cc1 | 0 |
Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN=C4SCC(=O)N4C)ncnc32)cc1 | 0 |
CN(C)c1cc[n+](-c2nc([N-]C(=O)C(F)(F)F)nc3c2ncn3C2CC(O)C(CO)O2)cc1 | 0 |
O=[N+]([O-])c1cccc2c(O)nc3nccnc3c12 | 0 |
Cc1ccc(C(=O)C2C=C(c3ccc(C)cc3)SC3C=CCC32)cc1 | 0 |
c1ccc(-c2sc(-c3ccccc3)c3c2C2CCC3C2)cc1 | 0 |
Cc1ccc(-c2sc(-c3ccc(C)cc3)c3c2C2CCC3C2)cc1 | 0 |
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1 | 0 |
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n(C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1-c1ccccc1 | 0 |
CCOC(=O)c1c(-c2ccc(Cl)cc2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | 0 |
COc1ccc(-c2c3c(n(C4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(=S)c2C#N)CCC3)cc1 | 0 |
CC(=O)OCC1OC(n2c3c(c(-c4ccco4)c(C#N)c2=S)CCC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1-c1ccccc1 | 0 |
COc1ccc(-c2c3c(n(C4OC(CO)C(O)C(O)C4O)c(=S)c2C#N)CCC3)cc1 | 0 |
N#Cc1c(-c2ccc(Cl)cc2)c2c(n(C3OC(CO)C(O)C(O)C3O)c1=S)CCC2 | 0 |
CC(=O)OCC1OC(n2c(C)c(N=Nc3ccccc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(C)c(N=Nc3ccc(C)cc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c2C)cc1 | 0 |
CC(=O)OCC1OC(n2c(C)c(N=Nc3ccc(Cl)cc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(N=Nc3ccccc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(N=Nc3ccc(C)cc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
COc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c2-c2ccccc2)cc1 | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(N=Nc3ccc(Cl)cc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
Cc1c(N=Nc2ccccc2)c(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | 0 |
Cc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2C)cc1 | 0 |
COc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2C)cc1 | 0 |
Cc1c(N=Nc2ccc(Cl)cc2)c(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | 0 |
Cc1c(N=Nc2ccccc2)c(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | 0 |
Cc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2-c2ccccc2)cc1 | 0 |
COc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2-c2ccccc2)cc1 | 0 |
Cc1c(N=Nc2ccc(Cl)cc2)c(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | 0 |
CC(=O)OCC1OC(N2C(c3ccccc3)=CC(c3ccco3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 1 |
CC(=O)OCC1OC(N2C(c3ccccc3)=CC(c3cccs3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 1 |
COc1ccc(C2C(C#N)=C(S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(C)=C2C(C)=O)cc1 | 0 |
CCOc1ccc(NC(=O)C=Cc2ccco2)cc1 | 0 |
COc1c(Br)c(=O)n(C)c(=O)n1C | 0 |
Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O | 0 |
CN1C(=O)N(C)C(O)C(Cl)(Br)C1=O | 0 |
NC1CC2NC3CCCCC3NC2CC1N | 0 |
Cc1ccc(S(=O)(=O)Oc2nc3ccccc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
Cc1ccc(S(=O)(=O)Oc2nc3ccccc3nc2N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
Oc1ncc(CCl)c(O)n1 | 0 |
O=C(O)c1nc(O)nc(O)c1C(=O)O | 0 |
Oc1nc2cc3nc(O)c(O)nc3cc2nc1O | 0 |
O=c1c2ccccc2c2cc3ccc4c(=O)c5ccccc5c5cc6ccc1c2c6c3c45 | 0 |
CC(=O)OC1NC(=O)NC(=O)C1(Br)Br | 0 |
CCNc1nc2ccccc2nc1NCC | 0 |
CCN1c2nc3ccccc3nc2N(CC)c2nc3ccccc3nc21 | 0 |
Cc1nc(O)nc(O)c1C(=O)O | 0 |
Nc1nc2cc3nc(N)c(N)nc3cc2nc1N | 0 |
Cl.NC1CCC(C(=O)C2CCC(O)CC2O)CC1 | 0 |
Cc1ccc(S(=O)(=O)Oc2nc3nc4ccccc4nc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1 | 0 |
N#Cc1cnc(O)nc1O | 0 |
CC1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)cccc46)C(=O)CC(C)(O)C5)c(O)c3c2O)C1 | 0 |
Nc1cc2nc(O)c(O)nc2cc1N | 0 |
Clc1nc2nc3ccccc3nc2nc1Cl | 0 |
CN1CC(Br)(Br)C(=O)N(C)C1=O | 0 |
O=Cc1nc(O)nc(O)c1CCl | 0 |
CN1C(=O)N(C)C(O)C(Cl)(Cl)C1=O | 0 |
Oc1nc2nc3ccccc3nc2nc1O.[KH] | 0 |
O=Cc1nc(O)nc(O)c1C(=O)O | 0 |
OC1NC2CC3NC(O)C(O)NC3CC2NC1O | 0 |
CC1(Cl)C(=O)NC(=O)NC1O | 0 |
Cc1nc(S)nc(O)c1CCl | 0 |
[N-]=[N+]=C1CNC(=O)NC1=O | 0 |
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=S(=O)(O)O | 0 |
COC1C(C(=NO)n2cnc3c(Cl)ncnc32)OC2OC(C)(C)OC21 | 0 |
Cc1cn(C2CC([N+](=O)[CH-]c3ccccc3)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | 0 |
CCOC(=O)N1CC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O1 | 0 |
CON=C1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | 0 |
CONC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO | 0 |
Cc1cn(C2CC(CO)N(CCO)O2)c(=O)[nH]c1=O | 0 |
Cc1cn(C2CC3ONCC3O2)c(=O)[nH]c1=O | 0 |
CN(O)C1CC(=O)OC1CO[Si](C)(C)C(C)(C)C | 0 |
CC(=O)ON(C)C1CC(=O)OC1CO[Si](C)(C)C(C)(C)C | 0 |
CC(=O)OCC1CC(n2cc(C)c(=O)[nH]c2=O)=NO1 | 0 |
O=C1[OH+][B-](c2ccccc2)(c2ccccc2)N2CCCC12 | 0 |
c1ccc([B-]2(c3ccccc3)[OH+]CCc3cccc[n+]32)cc1 | 0 |
CC1C(c2ccccc2)[OH+][B-](c2ccccc2)(c2ccccc2)[N+]1(C)C | 0 |
CC(NC1=CC(=O)C(NC(C)C(O)c2ccccc2)=CC1=O)C(O)c1ccccc1 | 0 |
c1ccc([B-]2(c3ccccc3)NCCC[OH+]2)cc1 | 0 |
CC1C(c2ccccc2)[OH+][B-](c2ccccc2)(c2ccccc2)N1C | 0 |
CCCN(CCC)C(=S)NN=Cc1ccccn1 | 0 |
S=C(NN=Cc1ccccn1)N1CCCCC1 | 0 |
S=C(NN=Cc1ccccn1)N1CCCCCC1 | 0 |
CNC(=S)NN=Cc1cccc(C)n1 | 0 |
CCCN(CCC)C(=S)NN=Cc1cccc(C)n1 | 0 |
Cc1cccc(C=NNC(=S)N2CCCCC2)n1 | 0 |
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