| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | [C@H](C#N)=Cc1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(=O)(=O)F)Cl |
| InChI | InChI | 1.03 | InChI=1S/C21H15ClFN3O7S/c22-15-10-14(2-1-6-24)11-17(12-15)32-18-4-3-16(33-34(23,29)30)13-19(18)31-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+ |
| InChIKey | InChI | 1.03 | RUPMZEQONCTYBJ-OWOJBTEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 |
| SMILES | CACTVS | 3.385 | F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(C=CC#N)c2)c(OCCN3C=CC(=O)NC3=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)/C=C/C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N |
