種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1c(c2c(nc1)n(nc2c4cc3ccc(OC)cc3cc4)CC5CCNCC5)N |
InChI | InChI | 1.03 | InChI=1S/C22H24N6O/c1-29-18-5-4-15-10-17(3-2-16(15)11-18)20-19-21(23)25-13-26-22(19)28(27-20)12-14-6-8-24-9-7-14/h2-5,10-11,13-14,24H,6-9,12H2,1H3,(H2,23,25,26) |
InChIKey | InChI | 1.03 | MBHHJCMRPHUOAD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35 |
SMILES | CACTVS | 3.370 | COc1ccc2cc(ccc2c1)c3nn(CC4CCNCC4)c5ncnc(N)c35 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N |
SMILES | OpenEye OEToolkits | 1.7.2 | COc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N |