Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1(nc3ccccn3c1Nc2cc(C(O)=O)c(C(O)=O)cc2)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C21H15N3O4/c25-20(26)15-10-9-14(12-16(15)21(27)28)22-19-18(13-6-2-1-3-7-13)23-17-8-4-5-11-24(17)19/h1-12,22H,(H,25,26)(H,27,28) |
InChIKey | InChI | 1.03 | RSBAGHOCQVUFFP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4)cc1C(O)=O |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4)cc1C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c(n3ccccc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2c(n3ccccc3n2)Nc4ccc(c(c4)C(=O)O)C(=O)O |