種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2c1c(c(NCCN)ccc1NCCN)C(=O)c3c2c(O)ccc3O |
InChI | InChI | 1.03 | InChI=1S/C18H20N4O4/c19-5-7-21-9-1-2-10(22-8-6-20)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,21-24H,5-8,19-20H2 |
InChIKey | InChI | 1.03 | CLVFWRBVFBUDQU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NCCNc1ccc(NCCN)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 |
SMILES | CACTVS | 3.385 | NCCNc1ccc(NCCN)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O)NCCN |
SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O)NCCN |