種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4 |
SMILES_CANONICAL | CACTVS | 3.352 | COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1 |
SMILES | CACTVS | 3.352 | COc1ccc(Cn2nnc(n2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(O)=O)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | COc1ccc(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | COc1ccc(cc1)Cn2nc(nn2)c3cccc(c3)C(=O)NCc4ccc(cc4)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32) |
InChIKey | InChI | 1.03 | VUTBCSIBPMXNCZ-UHFFFAOYSA-N |