種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc1cc(O)c(c(c1C(=O)OC)CCc3c(Cc2ccccc2)nccc3)Cl |
InChI | InChI | 1.03 | InChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3 |
InChIKey | InChI | 1.03 | XODLEZWUEQKVLO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3 |
SMILES | CACTVS | 3.385 | COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl)O)O |