種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1nc(c2ncn(c2n1)C3OC(C(O)C3F)CO)N |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(Cl)nc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F |
SMILES | CACTVS | 3.341 | Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(nc(nc2n1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(nc(nc2n1C3C(C(C(O3)CO)O)F)Cl)N |
InChI | InChI | 1.03 | InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1 |
InChIKey | InChI | 1.03 | WDDPHFBMKLOVOX-AYQXTPAHSA-N |