種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2c1ccccc1C=5N2CCCC=5c4nc3ccncc3n4 |
SMILES_CANONICAL | CACTVS | 3.370 | O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5n4 |
SMILES | CACTVS | 3.370 | O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4 |
SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4 |
InChI | InChI | 1.03 | InChI=1S/C18H14N4O/c23-18-12-5-2-1-4-11(12)16-13(6-3-9-22(16)18)17-20-14-7-8-19-10-15(14)21-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21) |
InChIKey | InChI | 1.03 | OBSCRMJWHBYWSE-UHFFFAOYSA-N |