種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4(c1ncc(cc1)c2c(cc(cc2)N3C(=O)OC(C3)CO)F)n(C)nnn4 |
InChI | InChI | 1.03 | InChI=1S/C17H15FN6O3/c1-23-16(20-21-22-23)15-5-2-10(7-19-15)13-4-3-11(6-14(13)18)24-8-12(9-25)27-17(24)26/h2-7,12,25H,8-9H2,1H3/t12-/m1/s1 |
InChIKey | InChI | 1.03 | WFAZKGCKGCUHAN-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnnc1c2ccc(cn2)c3ccc(cc3F)N4C[C@H](CO)OC4=O |
SMILES | CACTVS | 3.385 | Cn1nnnc1c2ccc(cn2)c3ccc(cc3F)N4C[CH](CO)OC4=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4C[C@@H](OC4=O)CO |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(nnn1)c2ccc(cn2)c3ccc(cc3F)N4CC(OC4=O)CO |