種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1ccc(c(c1)[N+](=O)[O-])C(Oc2c(cc(cc2Br)Br)CNC(c3c(cccc3)[N+]([O-])=O)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C21H13Br2N3O7/c22-13-9-12(11-24-20(27)14-5-1-3-7-17(14)25(29)30)19(16(23)10-13)33-21(28)15-6-2-4-8-18(15)26(31)32/h1-10H,11H2,(H,24,27) |
InChIKey | InChI | 1.03 | LZFWIBPLLYTTGG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3[N+]([O-])=O |
SMILES | CACTVS | 3.385 | [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](=O)[O-])Br)Br)[N+](=O)[O-] |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](=O)[O-])Br)Br)[N+](=O)[O-] |