種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Brc1cc(c(O)cc1)C(=O)N\N=C(\c3nc2ccccc2n3)C |
InChI | InChI | 1.03 | InChI=1S/C16H13BrN4O2/c1-9(15-18-12-4-2-3-5-13(12)19-15)20-21-16(23)11-8-10(17)6-7-14(11)22/h2-8,22H,1H3,(H,18,19)(H,21,23)/b20-9+ |
InChIKey | InChI | 1.03 | QYPYMNJXDLGLRD-AWQFTUOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C\C(=N/NC(=O)c1cc(Br)ccc1O)c2[nH]c3ccccc3n2 |
SMILES | CACTVS | 3.370 | CC(=NNC(=O)c1cc(Br)ccc1O)c2[nH]c3ccccc3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C/C(=N\NC(=O)c1cc(ccc1O)Br)/c2[nH]c3ccccc3n2 |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(=NNC(=O)c1cc(ccc1O)Br)c2[nH]c3ccccc3n2 |