種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(c(C)nn1C)c3nnc(C(c2ccc(OC)cc2)C)c3 |
InChI | InChI | 1.03 | InChI=1S/C17H20N4O/c1-11(13-5-7-14(22-4)8-6-13)16-9-17(19-18-16)15-10-21(3)20-12(15)2/h5-11H,1-4H3,(H,18,19)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | MWUFWVBVAVNBCP-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)[C@H](C)c2cc([nH]n2)c3cn(C)nc3C |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3cn(C)nc3C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(cn(n1)C)c2cc(n[nH]2)[C@@H](C)c3ccc(cc3)OC |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(cn(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)OC |