種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc2OCCC3(NC(=O)N(C3=O)c3cncc4ccccc43)c2c1 |
InChI | InChI | 1.06 | InChI=1S/C20H14ClN3O3/c21-13-5-6-17-15(9-13)20(7-8-27-17)18(25)24(19(26)23-20)16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8H2,(H,23,26)/t20-/m0/s1 |
InChIKey | InChI | 1.06 | FSSOHAWMSBZQQQ-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2OCC[C@]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1 |
SMILES | CACTVS | 3.385 | Clc1ccc2OCC[C]3(NC(=O)N(C3=O)c4cncc5ccccc45)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)NC3=O |