smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1Oc2c3c(c4ccc(=O)oc4c2C(=O)C1C)OC(C)(C)C=C3 | 0 |
CC=C(C)C(=O)c1c(O)cc(O)c2ccc(=O)oc12 | 0 |
CC1CC(NN(C)C)C2(C(N)=O)C(=N)NC(=O)C12C#N | 0 |
CC1CC(=O)N(N(C)C)C(C#N)(C#N)C1(C#N)C#N | 0 |
COC1(OC)NC(=N)C2(C#N)C(C)CC(=O)N(N(C)C)C12C#N | 0 |
CC1=C2NCN(C)N=C2C(C#N)(C#N)C1(C#N)C#N | 0 |
COC1(OC)NC(=N)C2(C#N)C(C)=C3NCN(C)N=C3C12C#N | 0 |
CCCCN1C(=N)C2(C#N)C(CCC)C(CC)C1C2(C#N)C#N | 0 |
CC1CC(=O)N(N(C)C)C2(C#N)C(=O)NC(=N)C12C#N | 0 |
CC1=C(C#N)C(C#N)(C#N)C(NN(C)C)C1.Cl | 0 |
CC1CC(NN(C)C)=C(C#N)C1(C#N)C#N | 0 |
CN(C)N=C1CC(c2ccccc2)C(C#N)(C#N)C1(C#N)C#N | 0 |
CCCC1C(CC)C(NC)C(C#N)(C#N)C1(C#N)C#N | 0 |
CN(C)N1C(=C(C#N)C#N)C(c2ccccc2)CC1C#N | 0 |
CC1CC(=NN(C)C)C(C#N)(C#N)C1(C#N)C#N | 0 |
COC1(OC)NC(=N)C2(C#N)C(=NN(C)C)CC(C)C12C#N | 0 |
CC1CC2OC(=N)C1(C#N)C2(C#N)C#N | 0 |
CC(C)C1OC(N)=C(C#N)C1(C#N)C#N | 0 |
N#CC1=C(N)OC(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N | 0 |
N#CC1=C(N)OC(c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N | 0 |
CC(=O)CC1(C)OC(N)=C(C#N)C1(C#N)C#N | 0 |
N#Cc1c(N)oc(-c2cccc([N+](=O)[O-])c2)c1C#N | 0 |
N#Cc1c(N)oc(-c2ccc([N+](=O)[O-])cc2)c1C#N | 0 |
CC12CC(C#N)(C#N)C(C#N)(CO1)C(=N)O2 | 0 |
CCC1OC2(C)CC(C#N)(C#N)C1(C#N)C(=N)O2 | 0 |
CC1C2(C)OCC(C#N)(C(=N)O2)C1(C#N)C#N | 0 |
CC1C2(C)OC(=N)C(C#N)(C(C)O2)C1(C#N)C#N | 0 |
CC(C)C1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2C | 0 |
CC1C2(C)OC(=N)C(C#N)(C(c3ccco3)O2)C1(C#N)C#N | 0 |
CC1C2(C)OC(=N)C(C#N)(C(c3ccccc3)O2)C1(C#N)C#N | 0 |
CC1C2(C)OC(=N)C(C#N)(C(c3cccc([N+](=O)[O-])c3)O2)C1(C#N)C#N | 0 |
N#CC12COC3(CCCCC3C1(C#N)C#N)OC2=N | 0 |
CC1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3 | 0 |
CC(C)C1OC23CCCCC2C(C#N)(C#N)C1(C#N)C(=N)O3 | 0 |
N#CC1(C#N)C2CCCCC23OC(=N)C1(C#N)C(c1ccco1)O3 | 0 |
N#CC1(C#N)C2CCCCC23OC(=N)C1(C#N)C(c1ccccc1)O3 | 0 |
N#Cc1c(O)nc2c(c1C#N)CCCC2 | 0 |
O=C(NC1c2ccsc2C(=NO)C1O)C(F)(F)F | 0 |
CC(C)(C)OC(=O)NCC(=O)NC1c2ccsc2C(=NO)C1O | 0 |
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC1c2ccsc2C(=NO)C1O | 0 |
NCC(=O)NC1c2ccsc2C(=NO)C1O.O=C(O)C(F)(F)F | 0 |
NC(Cc1ccccc1)C(=O)NC1c2ccsc2C(=NO)C1O.O=C(O)C(F)(F)F | 0 |
CC(C)CC(N[C-](O)[B+][N+](C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC1c2ccsc2C(=NO)C1O | 0 |
CC(C)(C)OC(=O)NCC(=O)NC1CC(=NO)c2sccc21 | 0 |
CON=C1CC(NC(=O)CNC(=O)OC(C)(C)C)c2ccsc21 | 0 |
CON=C1CC(NC(=O)C(F)(F)F)c2ccsc21 | 0 |
CON=C1c2sccc2C(NC(=O)C(F)(F)F)C1O | 0 |
CON=C1c2sccc2C(NC(=O)CNC(=O)OC(C)(C)C)C1O | 0 |
CON=C1c2sccc2C(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=NNC(=O)c1cc(Cl)ccc1O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccccc1)=NNC(=O)c1cc(Cl)ccc1O | 0 |
Cc1ccc(N=NC(=NNC(=O)c2cc(Cl)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2C)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(Cl)cc1)=NNC(=O)c1cc(Cl)ccc1O | 0 |
COc1cccc(N=NC(=NNC(=O)c2cc(Cl)ccc2O)c2ccc(N(CCC#N)CCC#N)cc2C)c1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1cc(Cl)ccc1O | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C(=O)O)cc1)=NNC(=O)c1cc(Cl)ccc1O | 0 |
COc1ccc(N=NC(=NNC(=O)c2cc(Cl)ccc2C(=O)c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1 | 0 |
Cc1ccc(N=NC(=NNC(=O)c2cc(Cl)ccc2C(=O)c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1cc(Cl)ccc1C(=O)c1ccccc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=NNC(=O)c1ccccc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccccc1)=NNC(=O)c1ccccc1 | 0 |
Cc1ccc(N=NC(=NNC(=O)c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(Cl)cc1)=NNC(=O)c1ccccc1 | 0 |
COc1ccc(N=NC(=NNC(=O)c2ccccc2)c2ccc(N(CCC#N)CCC#N)cc2C)cc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc([N+](=O)[O-])cc1)=NNC(=O)c1ccccc1 | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C(N=Nc1ccc(C(=O)O)cc1)=NNC(=O)c1ccccc1 | 0 |
CC(=O)OCc1cc(=O)n2c([nH]c3ccccc32)c1C#N | 0 |
Cc1cc(C)n2c(nc3ccccc32)c1C#N | 0 |
CCOC(=O)c1c(C)cc(=O)n2c1[nH]c1ccccc12 | 0 |
Cc1cc2[nH]c3c(C#N)c4c(c(=O)n3c2cc1C)CCCC4 | 0 |
CCn1c2ccccc2n2c(=O)c3c(c(C#N)c12)CCCC3 | 0 |
Cc1cc2c(cc1C)N1C(Cl)=C3CCCCC3=C(C#N)C1N2 | 0 |
N#Cc1c2c(c(N3CCOCC3)n3c1nc1ccccc13)CCCC2 | 0 |
Cc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)cc1 | 0 |
N#Cc1c2c(c(Nc3ccc(Cl)cc3)n3c1nc1ccccc13)CCCC2 | 0 |
N#Cc1c2c(c(Nc3ccc(F)cc3)n3c1nc1ccccc13)CCCC2 | 0 |
OCCO[P+]1(OCCO)n2c3ccc2C(c2ccccc2)=C2C=CC(=N2)C(c2ccccc2)=c2ccc(n21)=C(c1ccccc1)C1=NC(=C3c2ccccc2)C=C1.[Cl-] | 0 |
OCCOCCO[P+]1(OCCOCCO)n2c3ccc2C(c2ccccc2)=C2C=CC(=N2)C(c2ccccc2)=c2ccc(n21)=C(c1ccccc1)C1=NC(=C3c2ccccc2)C=C1.[Cl-] | 0 |
CCCCCN1CCN(c2ncccn2)CC1.Cl | 0 |
O=C1c2[nH]c3ccc(Br)cc3c2CCN1Cc1ccc(Cl)cc1 | 0 |
NC(=O)SCC(=O)Nc1ccc2cccc3c2c1CC3 | 0 |
O=C(O)CSCC(=O)Nc1ccc2cccc3c2c1CC3 | 0 |
Clc1ccc(C(OCn2ccnc2)c2nc3ccccc3[nH]2)c(Cl)c1 | 0 |
Cc1nc2ccccc2n1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl | 0 |
c1ccc2c3c(ccc2c1)CSCc1ccc2ccccc2c1-3 | 0 |
CN(C)Cc1cc(C(=O)C=Cc2ccc(C=CC(=O)c3cc(CN(C)C)c(O)c(CN(C)C)c3)cc2)cc(CN(C)C)c1O.Cl | 0 |
CCN1CCC(O)(c2ccc(Oc3ccccc3)cc2)C(C(=O)c2ccc(Oc3ccccc3)cc2)C1.Cl | 0 |
CCN(CC)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.Cl | 0 |
COc1ccc2c(c1)C1c3cc(OC)c(OC)cc3CCN1CCC2 | 0 |
CCS(=O)(=O)CCn1c(=O)c2c(ncn2C)n(C)c1=O | 0 |
COc1ccc(C2N(c3ccc(F)cc3)C(=O)N3C(c4ccc(OC)cc4)N(c4ccc(F)cc4)C(=O)N23)cc1 | 0 |
COc1ccc(C2N(c3ccc(F)c([N+](=O)[O-])c3)C(=O)N3C(c4ccc(OC)cc4)N(c4ccc(F)c([N+](=O)[O-])c4)C(=O)N23)cc1 | 0 |
S=C(S)N1CCN(c2ccccc2)CC1.[NaH] | 0 |
S=C(S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.[NaH] | 0 |
S=C(S)N1CCN(c2cccc(Cl)c2)CC1.[NaH] | 0 |
CCOC(=O)COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 | 0 |
COc1ccc(C(=O)C=Cc2ccc(OCC(=O)O)cc2)cc1 | 0 |
COc1cc(C(=O)C=Cc2ccc(OCCSCCCCCCCCCCSCCOc3ccc(C=CC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC | 0 |
Nc1nc(O)c(C=O)c(NCCOCP(=O)(O)O)n1 | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OC(=O)C(C)C)c(C(=O)O)c5)c5cc(Cl)c(OC(=O)C(C)C)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | 1 |
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