Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O)c4c(cccc4)O |
InChI | InChI | 1.03 | InChI=1S/C21H15N3O5/c25-16-6-2-1-5-14(16)18-19(24-10-4-3-7-17(24)23-18)22-12-8-9-13(20(26)27)15(11-12)21(28)29/h1-11,22,25H,(H,26,27)(H,28,29) |
InChIKey | InChI | 1.03 | CJHAGMMEDJVYBA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4O)cc1C(O)=O |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4O)cc1C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2c(n3ccccc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2c(n3ccccc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O)O |