Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC4CCN(c1c2nc(nc2ncc1Cl)c3cn(nc3C)C)C4)C |
InChI | InChI | 1.03 | InChI=1S/C17H20ClN7O/c1-9-12(8-24(3)23-9)16-21-14-15(13(18)6-19-17(14)22-16)25-5-4-11(7-25)20-10(2)26/h6,8,11H,4-5,7H2,1-3H3,(H,20,26)(H,19,21,22)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | XDTMWNUVKUHOQV-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[C@@H](C4)NC(C)=O)c3n2 |
SMILES | CACTVS | 3.385 | Cn1cc(c(C)n1)c2[nH]c3ncc(Cl)c(N4CC[CH](C4)NC(C)=O)c3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CC[C@@H](C4)NC(=O)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(cn(n1)C)c2[nH]c3c(n2)c(c(cn3)Cl)N4CCC(C4)NC(=O)C |