種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1ccc(cc1)Cc4nc(C(NC3C(N(c2ccccc2OC3)C)=O)=O)nn4 |
InChI | InChI | 1.03 | InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | LYPAFUINURXJSG-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3 |
SMILES | CACTVS | 3.385 | CN1C(=O)[CH](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.6 | CN1c2ccccc2OCC(C1=O)NC(=O)c3[nH]nc(n3)Cc4ccccc4 |