種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(c(cccc1)Cl)C(/C(C#N)=C2/NC(=CS2)c3ccccc3)=O |
InChI | InChI | 1.03 | InChI=1S/C18H11ClN2OS/c19-15-9-5-4-8-13(15)17(22)14(10-20)18-21-16(11-23-18)12-6-2-1-3-7-12/h1-9,11,21H/b18-14- |
InChIKey | InChI | 1.03 | VBXLZVRONLPCMO-JXAWBTAJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3ccccc3 |
SMILES | CACTVS | 3.385 | Clc1ccccc1C(=O)C(C#N)=C2NC(=CS2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C2=CS/C(=C(/C#N)\C(=O)c3ccccc3Cl)/N2 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C2=CSC(=C(C#N)C(=O)c3ccccc3Cl)N2 |