種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC1=C(C(=O)C(O)C1n2c3ncnc(c3nc2)N)CO |
SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@H]3[C@H](O)C(=O)C(=C3F)CO |
SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3[CH](O)C(=O)C(=C3F)CO |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C(=O)C(=C3F)CO)O)N |
SMILES | OpenEye OEToolkits | 1.7.0 | c1nc(c2c(n1)n(cn2)C3C(C(=O)C(=C3F)CO)O)N |
InChI | InChI | 1.03 | InChI=1S/C11H10FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-3,7,9,18,20H,1H2,(H2,13,14,15)/t7-,9+/m1/s1 |
InChIKey | InChI | 1.03 | DMGPQGOOCCLGOU-APPZFPTMSA-N |