種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#Cc1cc(cc(Cl)c1)Oc1ccc(Cl)cc1OCCN1C=C(Cl)C(=O)NC1=O |
InChI | InChI | 1.06 | InChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27) |
InChIKey | InChI | 1.06 | MPBULEIWOAXAKX-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl)C(=O)NC3=O)c1 |
SMILES | CACTVS | 3.385 | Clc1ccc(Oc2cc(Cl)cc(c2)C#N)c(OCCN3C=C(Cl)C(=O)NC3=O)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cl)OCCN2C=C(C(=O)NC2=O)Cl)Oc3cc(cc(c3)Cl)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Cl)OCCN2C=C(C(=O)NC2=O)Cl)Oc3cc(cc(c3)Cl)C#N |