種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n2c(Nc1ccc(OC)c(OC)c1)cc(nc2N3CCOCC3)c4cnc(nc4)N |
InChI | InChI | 1.03 | InChI=1S/C20H23N7O3/c1-28-16-4-3-14(9-17(16)29-2)24-18-10-15(13-11-22-19(21)23-12-13)25-20(26-18)27-5-7-30-8-6-27/h3-4,9-12H,5-8H2,1-2H3,(H2,21,22,23)(H,24,25,26) |
InChIKey | InChI | 1.03 | AAKJGXGPYVKGQA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(Nc2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4)cc1OC |
SMILES | CACTVS | 3.370 | COc1ccc(Nc2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4)cc1OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1OC)Nc2cc(nc(n2)N3CCOCC3)c4cnc(nc4)N |
SMILES | OpenEye OEToolkits | 1.7.2 | COc1ccc(cc1OC)Nc2cc(nc(n2)N3CCOCC3)c4cnc(nc4)N |