種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)c4ccc(c2c1cc(cnc1nc2)c3ccccc3)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4 |
SMILES | CACTVS | 3.341 | OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc4)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc4)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24) |
InChIKey | InChI | 1.03 | KSFDVNIKNYXUIP-UHFFFAOYSA-N |