種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C3c1c(c(nn1)c2ccccc2)C(N3)c4ccc(O)cc4 |
InChI | InChI | 1.03 | InChI=1S/C17H13N3O2/c21-12-8-6-11(7-9-12)14-13-15(10-4-2-1-3-5-10)19-20-16(13)17(22)18-14/h1-9,14,21H,(H,18,22)(H,19,20)/t14-/m0/s1 |
InChIKey | InChI | 1.03 | RPZICXOAOIBXJT-AWEZNQCLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)[C@@H]2NC(=O)c3[nH]nc(c4ccccc4)c23 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1)[CH]2NC(=O)c3[nH]nc(c4ccccc4)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2c3c([nH]n2)C(=O)N[C@H]3c4ccc(cc4)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)c2c3c([nH]n2)C(=O)NC3c4ccc(cc4)O |