種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)CNc1ncnc2oc(c(c12)c3ccccc3)c4ccccc4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12 |
SMILES | CACTVS | 3.341 | OC(=O)CNc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23) |
InChIKey | InChI | 1.03 | VXTCEUDVOCLEJG-UHFFFAOYSA-N |