種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N=C(N)c1ccc(cc1)N1CC(CN2CCN(CC(=O)O)CC2)OC1=O |
InChI | InChI | 1.03 | InChI=1S/C17H23N5O4/c18-16(19)12-1-3-13(4-2-12)22-10-14(26-17(22)25)9-20-5-7-21(8-6-20)11-15(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m1/s1 |
InChIKey | InChI | 1.03 | BXTGCIBGRDGLNI-CQSZACIVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)c1ccc(cc1)N2C[C@@H](CN3CCN(CC3)CC(O)=O)OC2=O |
SMILES | CACTVS | 3.385 | NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CC(O)=O)OC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\c1ccc(cc1)N2C[C@H](OC2=O)CN3CCN(CC3)CC(=O)O)/N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CC(=O)O |