種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc2OCCC3(C(=O)N(C(=O)N3C)c3cncc4ccccc43)c2c1 |
InChI | InChI | 1.06 | InChI=1S/C21H16ClN3O3/c1-24-20(27)25(17-12-23-11-13-4-2-3-5-15(13)17)19(26)21(24)8-9-28-18-7-6-14(22)10-16(18)21/h2-7,10-12H,8-9H2,1H3/t21-/m0/s1 |
InChIKey | InChI | 1.06 | JBTXEVNTEFVYSG-NRFANRHFSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C(=O)[C@@]12CCOc3ccc(Cl)cc23)c4cncc5ccccc45 |
SMILES | CACTVS | 3.385 | CN1C(=O)N(C(=O)[C]12CCOc3ccc(Cl)cc23)c4cncc5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 |
SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(=O)N(C(=O)C12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 |