種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)CC5CCNCC5)N |
SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12 |
SMILES | CACTVS | 3.370 | Nc1ncnc2n(CC3CCNCC3)nc(Cc4cccc5ccccc45)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N |
SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2c(c1)cccc2Cc3c4c(ncnc4n(n3)CC5CCNCC5)N |
InChI | InChI | 1.03 | InChI=1S/C22H24N6/c23-21-20-19(12-17-6-3-5-16-4-1-2-7-18(16)17)27-28(22(20)26-14-25-21)13-15-8-10-24-11-9-15/h1-7,14-15,24H,8-13H2,(H2,23,25,26) |
InChIKey | InChI | 1.03 | MMRLNUFECMEMSQ-UHFFFAOYSA-N |