種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc3cc(OC1CCNCC1)c(C(=O)NC(=[N@H])Cc2cccc(OC)c2)cc3 |
InChI | InChI | 1.03 | InChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-6-5-15(22)13-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26) |
InChIKey | InChI | 1.03 | LWKDHLRBDHZTMF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(CC(=N)NC(=O)c2ccc(Cl)cc2OC3CCNCC3)c1 |
SMILES | CACTVS | 3.385 | COc1cccc(CC(=N)NC(=O)c2ccc(Cl)cc2OC3CCNCC3)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(\Cc1cccc(c1)OC)/NC(=O)c2ccc(cc2OC3CCNCC3)Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | COc1cccc(c1)CC(=N)NC(=O)c2ccc(cc2OC3CCNCC3)Cl |