種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n4ccc(c3cccc(NC(c1c2nncc2ccc1)=O)c3)n4 |
InChI | InChI | 1.03 | InChI=1S/C17H13N5O/c23-17(14-6-2-4-12-10-19-22-16(12)14)20-13-5-1-3-11(9-13)15-7-8-18-21-15/h1-10H,(H,18,21)(H,19,22)(H,20,23) |
InChIKey | InChI | 1.03 | HELOGTPQLUDSEC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O=C(Nc1cccc(c1)c2cc[nH]n2)c3cccc4cn[nH]c34 |
SMILES | CACTVS | 3.385 | O=C(Nc1cccc(c1)c2cc[nH]n2)c3cccc4cn[nH]c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)c2cccc3c2[nH]nc3)c4cc[nH]n4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)c2cccc3c2[nH]nc3)c4cc[nH]n4 |