種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1ccccc1c2cc(O)n3ccc(c3n2)C(NC(CO)C)=O |
InChI | InChI | 1.03 | InChI=1S/C17H17N3O3/c1-11(10-21)18-17(23)13-7-8-20-15(22)9-14(19-16(13)20)12-5-3-2-4-6-12/h2-9,11,21-22H,10H2,1H3,(H,18,23)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | ITBCNKWLEPCZJP-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CO)NC(=O)c1ccn2c(O)cc(nc12)c3ccccc3 |
SMILES | CACTVS | 3.385 | C[CH](CO)NC(=O)c1ccn2c(O)cc(nc12)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](CO)NC(=O)c1ccn2c1nc(cc2O)c3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(CO)NC(=O)c1ccn2c1nc(cc2O)c3ccccc3 |