種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC(C)N(C)c1nc(C2CCCC2)c(C)c(c1c1nnn[NH]1)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C22H28N6/c1-14(2)28(4)22-19(21-24-26-27-25-21)18(16-10-6-5-7-11-16)15(3)20(23-22)17-12-8-9-13-17/h5-7,10-11,14,17H,8-9,12-13H2,1-4H3,(H,24,25,26,27) |
InChIKey | InChI | 1.06 | MCQOBJKNIOQORB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c4[nH]nnn4 |
SMILES | CACTVS | 3.385 | CC(C)N(C)c1nc(C2CCCC2)c(C)c(c3ccccc3)c1c4[nH]nnn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(nc1C2CCCC2)N(C)C(C)C)c3[nH]nnn3)c4ccccc4 |