種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1(ncnc2c1c(nn2C(C)(C)C)Cc4c3c(cccc3)nc4)N |
InChI | InChI | 1.03 | InChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22) |
InChIKey | InChI | 1.03 | WCMDCDJLTSDNJF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncnc14 |
SMILES | CACTVS | 3.385 | CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncnc14 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc4)c(ncn2)N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc4)c(ncn2)N |