種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-])=O |
InChI | InChI | 1.03 | InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3 |
InChIKey | InChI | 1.03 | RGNGXGXBSAFDJR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F |
SMILES | CACTVS | 3.385 | CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O |