種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cc(c(cc1)C#N)C(=O)Oc2c(cc(cc2CNC(c3c(cccc3)[N+](=O)[O-])=O)Br)Br |
InChI | InChI | 1.03 | InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28) |
InChIKey | InChI | 1.03 | PYKOCDMESJAHAB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N |
SMILES | CACTVS | 3.385 | [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-] |