種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 11.02 | n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C(C)(C)C)N |
SMILES_CANONICAL | CACTVS | 3.352 | CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14 |
SMILES | CACTVS | 3.352 | CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N |
InChI | InChI | 1.03 | InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,1-3H3,(H2,20,21,22) |
InChIKey | InChI | 1.03 | ILKDWZKZLIHMFM-UHFFFAOYSA-N |