種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(N/N=C/c1c(cc(cc1C)C)C)C(N)Cc3c2ccccc2nc3 |
InChI | InChI | 1.03 | InChI=1S/C21H24N4O/c1-13-8-14(2)18(15(3)9-13)12-24-25-21(26)19(22)10-16-11-23-20-7-5-4-6-17(16)20/h4-9,11-12,19,23H,10,22H2,1-3H3,(H,25,26)/b24-12+/t19-/m0/s1 |
InChIKey | InChI | 1.03 | KKEDWXLWEPQNQM-OGBFJMLUSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1 |
SMILES | CACTVS | 3.370 | Cc1cc(C)c(C=NNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(c(c1)C)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C |
SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(c(c(c1)C)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)N)C |