種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=O)c3ccccc3 |
SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3 |
SMILES | CACTVS | 3.341 | Oc1ccc(Br)cc1C2=CC(=C(C#N)C(=O)N2)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C2=C(C(=O)NC(=C2)c3cc(ccc3O)Br)C#N |
InChI | InChI | 1.03 | InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) |
InChIKey | InChI | 1.03 | SVSYJTYGPLVUOZ-UHFFFAOYSA-N |