種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4 |
InChI | InChI | 1.03 | InChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24) |
InChIKey | InChI | 1.03 | VIJBEUTVNBPGIU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1 |
SMILES | CACTVS | 3.370 | Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O |