種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1ccncc1NC(=O)CN1c2cc(Cl)ccc2OCC1=O |
InChI | InChI | 1.06 | InChI=1S/C16H14ClN3O3/c1-10-4-5-18-7-12(10)19-15(21)8-20-13-6-11(17)2-3-14(13)23-9-16(20)22/h2-7H,8-9H2,1H3,(H,19,21) |
InChIKey | InChI | 1.06 | SHDRXRMTUQTXFE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23 |
SMILES | CACTVS | 3.385 | Cc1ccncc1NC(=O)CN2C(=O)COc3ccc(Cl)cc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccncc1NC(=O)CN2c3cc(ccc3OCC2=O)Cl |