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

Encoding molecular structures in quantum machine learning

量子分子表示学习

分子性质预测

Dataset for quantum molecular structure encoding (QMSE), divided into three parts: Runs 1-4: Comparison between fingerprint and QMSE for variational quantum classifier (VQC) of alkane subdataset Run

Zenodo2025-07-28 更新20

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

Compound 528540: Hexadecane, 7-propyl

化学信息学

化合物数据

Chemical compound data from PubChem database. IUPAC Name: 7-propylhexadecane. Molecular Formula: C19H40. Molecular Weight: 268.5. This dataset contains comprehensive...

data.gov20

Gauche datasets used in MolDAIS

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