種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(\C=C\N2CCCC(c1ccccc1)C2)c3ccccc3O |
InChI | InChI | 1.03 | InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1 |
InChIKey | InChI | 1.03 | DGYJHACBCFLLBR-VSOYFRJCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccccc1C(=O)/C=C/N2CCC[C@@H](C2)c3ccccc3 |
SMILES | CACTVS | 3.385 | Oc1ccccc1C(=O)C=CN2CCC[CH](C2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)[C@H]2CCCN(C2)/C=C/C(=O)c3ccccc3O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C2CCCN(C2)C=CC(=O)c3ccccc3O |