種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(c(n1ccncc1n2)Nc3cc(C(O)=O)c(C(O)=O)cc3)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C20H14N4O4/c25-19(26)14-7-6-13(10-15(14)20(27)28)22-18-17(12-4-2-1-3-5-12)23-16-11-21-8-9-24(16)18/h1-11,22H,(H,25,26)(H,27,28) |
InChIKey | InChI | 1.03 | DQITWSHGMZMNEP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(Nc2n3ccncc3nc2c4ccccc4)cc1C(O)=O |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(Nc2n3ccncc3nc2c4ccccc4)cc1C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O |