種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1C(=O)N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4 |
SMILES_CANONICAL | CACTVS | 3.370 | Oc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(O)c4)C(=O)C2=O)c1 |
SMILES | CACTVS | 3.370 | Oc1cccc(CN2[CH]3CNC[CH]3N(Cc4cccc(O)c4)C(=O)C2=O)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)O)CN2[C@H]3CNC[C@@H]3N(C(=O)C2=O)Cc4cccc(c4)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)O)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc(c4)O |
InChI | InChI | 1.03 | InChI=1S/C20H21N3O4/c24-15-5-1-3-13(7-15)11-22-17-9-21-10-18(17)23(20(27)19(22)26)12-14-4-2-6-16(25)8-14/h1-8,17-18,21,24-25H,9-12H2/t17-,18-/m0/s1 |
InChIKey | InChI | 1.03 | APIFWVNKKSBMAV-ROUUACIJSA-N |