種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc4cc3c(oc1c3N=C(NC1=O)C2NCCC2)cc4 |
InChI | InChI | 1.03 | InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1 |
InChIKey | InChI | 1.03 | JJWLXRKVUJDJKG-VIFPVBQESA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4 |
SMILES | CACTVS | 3.370 | Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[CH]4CCCN4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)[C@@H]4CCCN4 |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)C4CCCN4 |