種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1c(c2c(o1)C(CC(N)=O)N=C(c3c2cccc3)c4ccc(cc4)Cl)C |
InChI | InChI | 1.03 | InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1 |
InChIKey | InChI | 1.03 | GCWIQUVXWZWCLE-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12 |
SMILES | CACTVS | 3.385 | Cc1noc2[CH](CC(N)=O)N=C(c3ccc(Cl)cc3)c4ccccc4c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c-2c(on1)[C@@H](N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c-2c(on1)C(N=C(c3c2cccc3)c4ccc(cc4)Cl)CC(=O)N |