種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34 |
InChI | InChI | 1.03 | InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1 |
InChIKey | InChI | 1.03 | KJLYODHJNMBXRK-IBGZPJMESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4ccccc34)c2cc1OC |
SMILES | CACTVS | 3.385 | COc1cc2CCN(C=O)[CH](Cc3c[nH]c4ccccc34)c2cc1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4 |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4 |