種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C1CCCN(c2cncc3ccccc23)C1=O |
InChI | InChI | 1.06 | InChI=1S/C20H17ClN2O/c21-16-9-7-14(8-10-16)18-6-3-11-23(20(18)24)19-13-22-12-15-4-1-2-5-17(15)19/h1-2,4-5,7-10,12-13,18H,3,6,11H2/t18-/m0/s1 |
InChIKey | InChI | 1.06 | SHKWJYBWRXZSMY-SFHVURJKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(cc1)[C@@H]2CCCN(C2=O)c3cncc4ccccc34 |
SMILES | CACTVS | 3.385 | Clc1ccc(cc1)[CH]2CCCN(C2=O)c3cncc4ccccc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(cc4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(cc4)Cl |