This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI desc

DataCite Commons2024-02-10 更新50

Compound 526962: ortho,ortho'-alpha-Hydroxydinitrodiphenylacetic acid, methyl ester

化学信息学

小分子化合物

Chemical compound data from PubChem database. IUPAC Name: methyl 2-hydroxy-2,2-bis(2-nitrophenyl)acetate. Molecular Formula: C15H12N2O7. Molecular Weight: 332.26....

data.gov30

SpectrumWorld/multimodal-spectroscopic-seed-datasets-1000

分子光谱学

化学信息学

这是一个包含分子相关数据的化学数据集，其中包括分子索引、SMILES字符串、分子式以及红外光谱图、质量光谱图、氢核磁共振图像、碳核磁共振图像和HSQC图像等特征。数据集分为训练集，共有1000个示例。

Hugging Face2025-07-31 更新80

4-Bromo-5-nitro-1H-isoindole-1,3(2H)-dione

化学信息学

物质结构分析

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI desc

DataCite Commons2025-03-07 更新50

Cheminformatics workflows using mobile apps

资源简介：

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