C22H18Cl2N4O2

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 descriptor[cheminf_000113]: InChI=1S/C22H18Cl2N4O2/c23-15-5-7-25-17(11-15)13-27(14-18-12-16(24)6-8-26-18)9-10-28-21(29)19-3-1-2-4-20(19)22(28)30/h1-8,11-12H,9-10,13-14H2, and canonical SMILES descriptor[cheminf_000007]: Clc1ccnc(c1)CN(Cc1nccc(c1)Cl)CCN1C(=O)c2c(C1=O)cccc2, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: CC(O)=O The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-23973 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0002541 | high-resolution electrospray ionisation time-of-flight mass spectrometry (HR-ESI-TOF-MS) CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations

本数据集所描述的是与分子（molecule）[CHEBI_25367]相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。该分子[CHEBI_25367]可通过以下结构描述符（structural descriptors）[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C22H18Cl2N4O2/c23-15-5-7-25-17(11-15)13-27(14-18-12-16(24)6-8-26-18)9-10-28-21(29)19-3-1-2-4-20(19)22(28)30/h1-8,11-12H,9-10,13-14H2,
标准SMILES描述符[cheminf_000007]：Clc1ccnc(c1)CN(Cc1nccc(c1)Cl)CCN1C(=O)c2c(C1=O)cccc2,
以及IUPAC名称[cheminf_000107]：无记录。
该物理化学实体[CHEBI_24431]包含一种溶剂组分（solvent component）[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征为：CC(O)=O。
该物理化学实体[CHEBI_24431]在科研数据仓储（research data repository）chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本编号（Sample ID）为：CRS-23973。
该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptors）[CHEMINF_000025]进行表征：
熔点描述符（melting point descriptor）[CHEMINF_000256]：无记录；
沸点描述符（boiling point descriptor）[CHEMINF_000257]：无记录；
折射率描述符（refractive index descriptor）[CHEMINF_000253]：无记录。
该物理化学实体[CHEBI_24431]还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000593 | 氢核磁共振波谱（1H NMR）
CHMO:0000595 | 碳十三核磁共振波谱（13C NMR）
CHMO:0002541 | 高分辨电喷雾电离飞行时间质谱（HR-ESI-TOF-MS）
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱（ATR-FTIR）
该物理化学实体[CHEBI_24431]已存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库（Molecule Archive），对应样本编号如下：所用本体包括：CHEBI（生物感兴趣化学实体本体，Chemical Entities of Biological Interest）、CHEMINF（化学信息本体，即针对化学实体的信息实体）、CHMO（化学方法本体，Chemical Methods Ontology）、OBI（生物调查本体，Ontology for Biomedical Investigations）