種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(Nc1cnccc1C)Cc1cc(CNC(C)=O)cc(Cl)c1 |
InChI | InChI | 1.06 | InChI=1S/C17H18ClN3O2/c1-11-3-4-19-10-16(11)21-17(23)8-13-5-14(7-15(18)6-13)9-20-12(2)22/h3-7,10H,8-9H2,1-2H3,(H,20,22)(H,21,23) |
InChIKey | InChI | 1.06 | XDVRTJWPDGZLAS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1 |
SMILES | CACTVS | 3.385 | CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)CNC(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)CNC(=O)C |