BBJ
概要
| 表記: | N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide |
| 組成式: | C11 H13 Br F N7 O4 S |
| 電荷: | 0 |
| 化学式量: | 438.233 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-(3-bromanyl-4-fluoranyl-phenyl)-~{N}'-oxidanyl-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | c1c(cc(Br)c(c1)F)NC(=N/O)\c2nonc2NCCNS(N)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23) |
| InChIKey | InChI | 1.03 | FBKMWOJEPMPVTQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)NCCNc1nonc1C(Nc2ccc(F)c(Br)c2)=NO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1N/C(=N\O)/c2c(non2)NCCNS(=O)(=O)N)Br)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1NC(=NO)c2c(non2)NCCNS(=O)(=O)N)Br)F |
