種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1ccc(cc1O)C(O)CNC(C)(C)Cc2ccc(O)cc2 |
InChI | InChI | 1.03 | InChI=1S/C18H23NO4/c1-18(2,10-12-3-6-14(20)7-4-12)19-11-17(23)13-5-8-15(21)16(22)9-13/h3-9,17,19-23H,10-11H2,1-2H3/t17-/m0/s1 |
InChIKey | InChI | 1.03 | CTXHFGIUMIBAFO-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(Cc1ccc(O)cc1)NC[C@H](O)c2ccc(O)c(O)c2 |
SMILES | CACTVS | 3.385 | CC(C)(Cc1ccc(O)cc1)NC[CH](O)c2ccc(O)c(O)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(Cc1ccc(cc1)O)NC[C@@H](c2ccc(c(c2)O)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(Cc1ccc(cc1)O)NCC(c2ccc(c(c2)O)O)O |