種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(ccccc1)Cc4cc(C(NC3COc2ccccc2N(C)C3=O)=O)no4 |
InChI | InChI | 1.03 | InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | KNOUWGGQMADIBV-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3 |
SMILES | CACTVS | 3.385 | CN1C(=O)[CH](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CN1c2ccccc2OC[C@@H](C1=O)NC(=O)c3cc(on3)Cc4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.4 | CN1c2ccccc2OCC(C1=O)NC(=O)c3cc(on3)Cc4ccccc4 |