種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C20H20N2O5/c1-12(23)22-15-6-4-3-5-14(15)20(25)16(22)9-13-7-8-17(18(10-13)26-2)27-11-19(21)24/h3-8,10,16H,9,11H2,1-2H3,(H2,21,24)/t16-/m0/s1 |
InChIKey | InChI | 1.06 | DUXGCVPXJWCVOO-INIZCTEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(C[C@@H]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O |
SMILES | CACTVS | 3.385 | COc1cc(C[CH]2N(C(C)=O)c3ccccc3C2=O)ccc1OCC(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N1c2ccccc2C(=O)[C@@H]1Cc3ccc(c(c3)OC)OCC(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)N1c2ccccc2C(=O)C1Cc3ccc(c(c3)OC)OCC(=O)N |