種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n4c(c1cnc2c(c1)cccc2)c(c3ccncc3)nc4C(C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C21H20N4/c1-21(2,3)20-24-18(14-8-10-22-11-9-14)19(25-20)16-12-15-6-4-5-7-17(15)23-13-16/h4-13H,1-3H3,(H,24,25) |
InChIKey | InChI | 1.03 | WOMTUQORZZQBPJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3 |
SMILES | CACTVS | 3.385 | CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4 |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4 |