種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ncc(F)cn2)cc3 |
InChI | InChI | 1.03 | InChI=1S/C20H16FN3O2/c21-15-10-22-19(23-11-15)14-8-6-13(7-9-14)17-16(18(17)20(25)24-26)12-4-2-1-3-5-12/h1-11,16-18,26H,(H,24,25)/t16-,17-,18-/m1/s1 |
InChIKey | InChI | 1.03 | QHCRWOYXPXJUJS-KZNAEPCWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4 |
SMILES | CACTVS | 3.385 | ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4ncc(cn4)F |