種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CCn5c1c(c2c(c(n1)NCCCOC)ncn2C)cc5C(=O)N(C3CC3)C4CC4 |
InChI | InChI | 1.03 | InChI=1S/C22H30N6O2/c1-4-27-17(22(29)28(14-6-7-14)15-8-9-15)12-16-19-18(24-13-26(19)2)20(25-21(16)27)23-10-5-11-30-3/h12-15H,4-11H2,1-3H3,(H,23,25) |
InChIKey | InChI | 1.03 | LGLQLJMRIVMMGZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCn1c(cc2c1nc(NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5 |
SMILES | CACTVS | 3.385 | CCn1c(cc2c1nc(NCCCOC)c3ncn(C)c23)C(=O)N(C4CC4)C5CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCn1c(cc2c1nc(c3c2n(cn3)C)NCCCOC)C(=O)N(C4CC4)C5CC5 |
SMILES | OpenEye OEToolkits | 1.9.2 | CCn1c(cc2c1nc(c3c2n(cn3)C)NCCCOC)C(=O)N(C4CC4)C5CC5 |