種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n1cc(ccc1Nc4nc3n(c2c(ccnc2)c3cn4)C5CCCC5)N6CCNCC6 |
InChI | InChI | 1.03 | InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29) |
InChIKey | InChI | 1.03 | MCPPMOSBWNMSOA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24 |
SMILES | CACTVS | 3.385 | C1CCC(C1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ncc1N2CCNCC2)Nc3ncc4c5ccncc5n(c4n3)C6CCCC6 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ncc1N2CCNCC2)Nc3ncc4c5ccncc5n(c4n3)C6CCCC6 |