種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(NCCc1ccc(O)cc1)\C=C\c2cc(O)c(O)cc2 |
SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1 |
SMILES | CACTVS | 3.341 | Oc1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCNC(=O)\C=C\c2ccc(c(c2)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CCNC(=O)C=Cc2ccc(c(c2)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ |
InChIKey | InChI | 1.03 | VSHUQLRHTJOKTA-XBXARRHUSA-N |