種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H30N2O6/c1-27-19-7-6-15(12-20(19)28-16-4-2-3-5-16)18-13-17(29-22-18)14-21(26)23(8-10-24)9-11-25/h6-7,12,16-17,24-25H,2-5,8-11,13-14H2,1H3/t17-/m1/s1 |
InChIKey | InChI | 1.03 | VUQABPCUWUTWEU-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1OC2CCCC2)C3=NO[C@@H](CC(=O)N(CCO)CCO)C3 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1OC2CCCC2)C3=NO[CH](CC(=O)N(CCO)CCO)C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1OC2CCCC2)C3=NO[C@H](C3)CC(=O)N(CCO)CCO |
SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1OC2CCCC2)C3=NOC(C3)CC(=O)N(CCO)CCO |