種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C23H21N5O4/c29-20-12-21(27-7-9-32-10-8-27)24-22-17(5-2-6-18(20)22)19-14-28(26-25-19)13-15-3-1-4-16(11-15)23(30)31/h1-6,11,14H,7-10,12-13H2,(H,30,31) |
InChIKey | InChI | 1.03 | PJYOPNLTNBDQPR-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1 |
SMILES | CACTVS | 3.385 | OC(=O)c1cccc(Cn2cc(nn2)c3cccc4C(=O)CC(=Nc34)N5CCOCC5)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5 |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)C(=O)O)Cn2cc(nn2)c3cccc4c3N=C(CC4=O)N5CCOCC5 |