種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc3ccc(c1c2C(O)=C(C#N)C(=O)Nc2sc1Br)cc3 |
InChI | InChI | 1.03 | InChI=1S/C14H6Br2N2O2S/c15-7-3-1-6(2-4-7)9-10-11(19)8(5-17)13(20)18-14(10)21-12(9)16/h1-4H,(H2,18,19,20) |
InChIKey | InChI | 1.03 | BLJQBTCHXOTSEZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12 |
SMILES | CACTVS | 3.385 | OC1=C(C#N)C(=O)Nc2sc(Br)c(c3ccc(Br)cc3)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2c3c(sc2Br)NC(=O)C(=C3O)C#N)Br |