種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | Clc1cc(c(O)cc1O)C(=O)N3C(c2ccccc2C3)C(=O)NCC |
SMILES_CANONICAL | CACTVS | 3.352 | CCNC(=O)[C@@H]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O |
SMILES | CACTVS | 3.352 | CCNC(=O)[CH]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCNC(=O)[C@H]1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl |
SMILES | OpenEye OEToolkits | 1.7.0 | CCNC(=O)C1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl |
InChI | InChI | 1.03 | InChI=1S/C18H17ClN2O4/c1-2-20-17(24)16-11-6-4-3-5-10(11)9-21(16)18(25)12-7-13(19)15(23)8-14(12)22/h3-8,16,22-23H,2,9H2,1H3,(H,20,24)/t16-/m1/s1 |
InChIKey | InChI | 1.03 | QITRQXXSCAOQLZ-MRXNPFEDSA-N |