CR9
概要
| 表記: | 2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE |
| 別名: | CRA_11092 |
| 組成式: | C21 H23 F N4 O2 |
| 電荷: | 0 |
| 化学式量: | 382.431 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 2-{5-[amino(iminio)methyl]-6-fluoro-1H-benzimidazol-2-yl}-6-{[(1S,2S)-2-methylcyclohexyl]oxy}phenolate |
| OpenEye OEToolkits | 1.5.0 | 2-[5-(amino-azaniumylidene-methyl)-6-fluoro-1H-benzimidazol-2-yl]-6-[(1S,2S)-2-methylcyclohexyl]oxy-phenolate |
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 | 10.04 | [O-]c4c(OC1CCCCC1C)cccc4c3nc2cc(c(F)cc2n3)\C(=[NH2+])N |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(cc4n3)C(N)=[NH2+] |
| SMILES | CACTVS | 3.341 | C[CH]1CCCC[CH]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(cc4n3)C(N)=[NH2+] |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCCCC1Oc2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F |
| InChI | InChI | 1.03 | InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | CMCDWLMEDRBWIR-GTNSWQLSSA-N |
