smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C(CCC(CC(=O)c1ccc(Cl)cc1)=NO)Nc1cccc(Cl)c1 | 0 |
Nc1nc(CCC(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccc3ccccc3c2)n1 | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C(C#N)c1ccccc1Cl | 0 |
NNC(=O)C(=O)NN=C1CCCC1C(=O)CCC(=O)Nc1ccc(Cl)cc1 | 0 |
N#CC(C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl | 0 |
Cc1cccc(C)c1NC(=O)CCC(=O)CC(=O)C(C)C | 0 |
COC1=CC23C=CC1C(c1ccccc1)C2=C(C)C(=O)N3C(=O)NC1CCCCC1 | 0 |
CC1=C2C(c3ccccc3)C3C=CC2(c2ccccc23)N(C(=O)C(c2ccccc2)c2ccccc2)C1=O | 0 |
CC1=C2C(c3ccccc3)C3C=CC2(C=C3C(F)(F)F)N(C(=O)NC2CCCCC2)C1=O | 0 |
CC1=C2C(c3ccccc3)(c3ccccc3)C3C=CC2(C=N3)N(C(=O)NC2CCCCC2)C1=O | 0 |
CC1=C2C(c3ccccc3)C3C=CC2(c2ccccc23)N(C(=O)Nc2cccc3ccccc23)C1=O | 0 |
CCCCCCCCCCCc1c(O)c(O)cc2nc3ccc(Sc4ccccc4)cc3nc12 | 0 |
CCCCCCCCCCCc1c(O)c(O)cc2nc3cc(C(=O)NC(C(=O)O)C(C)C)ccc3nc12 | 0 |
CCCCCCCCCCCc1c(O)c(O)cc2nc3cc(Cl)c(Cl)cc3nc12 | 0 |
CCCCCCCCCCCC1=C(O)C(=NCCN)C=C(O)C1=NCCN | 0 |
CCCCCCCCCCCC1=C(O)C(=NCCS)C=C(O)C1=NCCS | 0 |
CCCCCCCCCCCC1=C(O)C(=O)C=C(NC2CCCCC2N)C1=O | 0 |
CCCCCCCCCCCc1c2[nH]c3cc(C)ccc3oc2cc2[nH]c3cc(C)ccc3oc12 | 0 |
CCCCCCCCCCCc1c2oc3ccc(C)cc3nc-2cc(O)c1=O | 0 |
CCCCCCCCCCCc1c2oc3ccc([N+](=O)[O-])cc3nc-2cc(Nc2cc([N+](=O)[O-])ccc2O)c1=O | 0 |
CCCCCCCCCCCc1c2oc3ccccc3nc-2cc(Nc2ccccc2O)c1=O | 0 |
CCCCCCCCCCCc1c(O)c(O)cc2nc3ccc(SCCC)cc3nc12 | 0 |
O=C1C=C2C=CC3CC2(O1)C1CCCN31 | 0 |
CC(N)CNCCCNCCNCCCNCO.Cl | 0 |
CC(CNCCCNCCNCCCNCO)[N+](=O)[O-].Cl | 0 |
Cc1nn(C)cc1P(=S)(c1ccccc1)c1ccccc1 | 0 |
CC(SC(=S)N1CCOCC1)c1cc2oc(=O)n(C)c2cc1Cl | 0 |
COc1ccc(C=NNc2nc(-c3cc4oc(=O)n(C)c4cc3Cl)cs2)cc1OC | 0 |
CN(C)c1ccc2c(c1)-c1cc(N(C)C)ccc1C2=CC=C1C(=O)c2ccccc2C1=O | 0 |
CN(C)c1ccc2c(c1)-c1cc(N(C)C)ccc1C2=CC=C1C(=O)NC(=S)NC1=O | 0 |
CN(C)c1ccc2c(c1)-c1cc(N(C)C)ccc1C2=CC=C1C(=O)NC(=O)NC1=O | 0 |
CN(C)c1ccc2c(c1)-c1cc(N(C)C)ccc1C2=CC=C(C#N)C#N | 0 |
CN(C)c1ccc2c(c1)-c1cc(N(C)C)ccc1C2=CC=C1C(=O)c2ccccc2C1=C(C#N)C#N | 0 |
CN(C)c1ccc(C(=CC=C2C(=O)c3ccccc3C2=O)c2ccc(N(C)C)cc2)cc1 | 0 |
CN(C)c1ccc(C(=CC=C2C(=O)NC(=O)NC2=O)c2ccc(N(C)C)cc2)cc1 | 0 |
CC(=O)C(=CC=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)C(C)=O | 0 |
CN(C)c1ccc(C(=CC=C2c3ccccc3C(=O)c3ccccc32)c2ccc(N(C)C)cc2)cc1 | 0 |
N#CC(C#N)=CC=C1c2ccccc2Sc2ccccc21 | 0 |
O=C1c2ccccc2C(=CC=C2c3ccccc3Sc3ccccc32)c2ccccc21 | 0 |
C=CCSCC(NC(=O)COc1ccccc1)C(=O)NC(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(C)C | 0 |
CCOC(=O)CC=CSC1C(NC(=O)COc2ccccc2)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(C)C | 0 |
CCCSSC1NC(=O)C1NC(=O)COc1ccccc1 | 0 |
CC1(C)CC2CC(CC(C)(C)C2=O)C1=O | 0 |
Oc1cc(O)c(C2c3ccc(O)cc3OC(c3ccc(O)c(O)c3)C2O)c(O)c1 | 0 |
COC(=O)C1COC(=S)N1C(=O)C(C)C(O)C(C)C | 0 |
O=C1NC(O)C2ON=C(c3ccccc3)C12 | 0 |
NS(=O)(=O)c1ccc(NC(=O)Cc2nc3ccccc3s2)cc1 | 0 |
CC(=O)CC(=O)NC=O | 0 |
Cc1ccc(NC(=O)C(C#N)=Cc2ccccc2)c(C)c1 | 0 |
CC(=O)CC(=O)Nc1ccc(OS(N)(=O)=O)cc1 | 0 |
CC(=O)CC(=O)Nc1ccccc1[N+](=O)[O-] | 0 |
CC(=O)CC(N)=O | 0 |
COC(=O)Cc1nc2ccccc2o1 | 0 |
COc1ccc(Cc2nc3ccccc3s2)cc1OC | 0 |
O=[N+]([O-])c1ccc(Cc2nc3ccccc3s2)cc1 | 0 |
N#CC(=Cc1ccccc1)C(NO)Nc1ccccc1 | 0 |
N#CCC(=O)Nc1ccccc1O | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C(N)=O)cc1C | 0 |
CCCCCCC(CC(=O)CCC(=O)NCCc1ccccc1)=NNC(=O)c1ccc2ccccc2c1O | 0 |
CCc1cc(CCC(=O)Nc2c(C)cccc2C)n[nH]1 | 0 |
N#CCc1ccc(C(C#N)C(CCCC(=O)Nc2cccc([N+](=O)[O-])c2)=NNC(=O)NN)cc1 | 0 |
O=C1N=C(Nc2ccccc2Cl)SC1C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
Cc1cc(Cl)ccc1NC(=O)CC1SC(Nc2ccccc2Cl)=NC1=O | 0 |
Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2cccc(C)c2C)S1 | 0 |
N=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1 | 0 |
Cc1ccc(NC(=O)CC2SC(Nc3cccc(Cl)c3C)=NC2=O)cc1 | 0 |
Cc1cc(Cl)ccc1NC1=NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S1 | 0 |
O=C(CC1SC(Nc2ccccc2Cl)=NC1=O)Nc1ccc(Cl)cc1Cl | 0 |
O=C1CC2Sc3ccccc3N=C2N1c1ccc(Cl)cc1Cl | 0 |
CCCCCCCCCC=C(c1cc(Cl)c(OC)c(C(=O)O)c1)c1cc(Cl)c(OC)c(C(=O)O)c1.N | 1 |
COc1c(Cl)cc(C(=Cc2c(F)c(F)c(F)c(F)c2F)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N | 1 |
COc1c(Cl)cc(C(=O)c2cc(Cl)c(OC)c(C(=O)O)c2)cc1C(=O)O.N | 0 |
CCCCCCCCCCCCCCCC=C(c1cc(Cl)c(OC)c(C(=O)O)c1)c1cc(Cl)c(OC)c(C(=O)O)c1.N | 0 |
COc1c(Br)cc(C(=O)c2cc(Br)c(OC)c(C(=O)O)c2)cc1C(=O)O.N | 0 |
COC(=O)c1c[nH]c2nc(N3CCOCC3)nn2c1=O | 0 |
O=CC(=C(Cl)c1ccc(O)cc1)c1ccccc1 | 0 |
C=CC1(C)CC(=O)C2(O)C(O1)C(OC(C)=O)C(OC(C)=O)C1C2C(OC(C)=O)CCC1(C)C | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)OP(=O)(O)O)CCC4(C)C3CCC12C | 0 |
CC=CCC(C)C(OS(=O)(=O)O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C.[NaH] | 1 |
Cn1c2c(c(=O)n(C)c1=O)N1CCC(=O)N=C1N2 | 0 |
CC1=C(C)CC2(CCCCC2=O)S(=O)C1 | 0 |
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)(O)O)CCC4(C)C3CCC12C | 0 |
Cl.Cn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCC(=N)N)n(C)c4)n(C)c3)cn2C)cc1C(=O)NCCC(=N)N | 1 |
FC(F)(F)c1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
COc1ccccc1C=NC12CC3CC(CC(C3)C1)C2 | 0 |
COc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | 0 |
COc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
CN(C)c1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
N#Cc1cccc(C=NC23CC4CC(CC(C4)C2)C3)c1 | 0 |
N#Cc1ccc(C=NC23CC4CC(CC(C4)C2)C3)cc1 | 0 |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)NCCN(C)C)cccc34)cc2)n1 | 0 |
OC1CCN2CCC(O)C2C1O | 0 |
CCCCCC=C(c1cc(Br)cc(C(=O)O)c1OC)c1cc(Br)cc(C(=O)O)c1OC.N | 1 |
CCCCCCCCCC=C(c1cc(Br)cc(C(=O)O)c1OC)c1cc(Br)cc(C(=O)O)c1OC.N | 0 |
CCCCCCCCCCCCCCCC=C(c1cc(Br)cc(C(=O)O)c1OC)c1cc(Br)cc(C(=O)O)c1OC.N | 0 |
CCCCCCCCCCCCCCCC=C(c1cc(Br)cc(C(=O)OC)c1OC)c1cc(Br)cc(C(=O)OC)c1OC | 0 |
Cl.N=C(Nc1c([N+](=O)[O-])cnc2ccccc12)N1CCOCC1 | 0 |
Oc1ccc2ccccc2c1N=Nc1ccsc1 | 0 |
COc1ccc(C2c3cc(OC)c(OC)cc3C(Cc3ccc([N+](=O)[O-])cc3)C2c2ccc([N+](=O)[O-])cc2)cc1OC | 0 |
CC(C)C1=CC(c2ccccc2)c2ccccc2C1C(C#N)(C#N)C(C)C | 0 |
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