種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc2ccc1cc(c(nc1c2)c3ncccc3)C(Nc5ncnc4c5ncn4)C |
InChI | InChI | 1.03 | InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1 |
InChIKey | InChI | 1.03 | KWRYMZHCQIOOEB-LBPRGKRZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5 |
SMILES | CACTVS | 3.385 | C[CH](Nc1ncnc2[nH]cnc12)c3cc4ccc(F)cc4nc3c5ccccn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4 |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1cc2ccc(cc2nc1c3ccccn3)F)Nc4c5c([nH]cn5)ncn4 |