種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1OCCOC1C(=O)Nc2cc(nn2)c3cc(C)cc(c3)C |
InChI | InChI | 1.03 | InChI=1S/C16H19N3O3/c1-10-5-11(2)7-12(6-10)13-8-15(19-18-13)17-16(20)14-9-21-3-4-22-14/h5-8,14H,3-4,9H2,1-2H3,(H2,17,18,19,20)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | IFBWFTQSSMRHQI-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(C)cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3 |
SMILES | CACTVS | 3.385 | Cc1cc(C)cc(c1)c2cc([nH]n2)NC(=O)[CH]3COCCO3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1)c2cc([nH]n2)NC(=O)[C@H]3COCCO3)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(cc(c1)c2cc([nH]n2)NC(=O)C3COCCO3)C |