種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)C(C)C |
InChI | InChI | 1.06 | InChI=1S/C17H19ClN2O/c1-11(2)16(13-5-4-6-14(18)9-13)17(21)20-15-10-19-8-7-12(15)3/h4-11,16H,1-3H3,(H,20,21)/t16-/m1/s1 |
InChIKey | InChI | 1.06 | AIEXTLCJBMNDNF-MRXNPFEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2 |
SMILES | CACTVS | 3.385 | CC(C)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)[C@@H](c2cccc(c2)Cl)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)C(C)C |