種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1cc4c(c(c1)c3c2ccnc2ccc3)cc(n4)C(O)=O |
InChI | InChI | 1.03 | InChI=1S/C17H12N2O2/c20-17(21)16-9-13-11(4-2-6-15(13)19-16)10-3-1-5-14-12(10)7-8-18-14/h1-9,18-19H,(H,20,21) |
InChIKey | InChI | 1.03 | PXFRZQUQSWYJFD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1 |
SMILES | CACTVS | 3.385 | OC(=O)c1[nH]c2cccc(c3cccc4[nH]ccc34)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c2cc[nH]c2c1)c3cccc4c3cc([nH]4)C(=O)O |