種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(c2ccc(Oc1ccccc1)cc2)NCC(c3nc4nc(nc(c4cc3)N)N)(C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3 |
SMILES | CACTVS | 3.341 | CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N |
InChI | InChI | 1.03 | InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30) |
InChIKey | InChI | 1.03 | FDJWFDQRPKKBFA-UHFFFAOYSA-N |