cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25549/webster-c100-89087
title: Operations valley bureau, staff meeting mintues, 1991-03/1992-06

description: Operations valley bureau, staff meeting minutes, 1991 March - 1992 June. PART OF SERIES: The series includes records pertaining to the Webster Commission's Discovery Request, which solicited documents related to the internal operations of the Los Angeles Police Department immediately before and during the Rodney King riots. Materials fall into four categories of documents requested by the Commission for this purpose: activity reports, meeting agendas and minutes, itineraries of Department-led training sessions, and roll call deployment period reports from these training sessions. PART OF SUBSERIES: Materials related to the Valley Bureau of the Los Angeles Police Department's Office of Operations between March, 1991 and June, 1992. Included are activities reports and intradepartmental correspondence, as well as minutes from the Commanding Officers' staff meetings. The series also contains records specific to each of the Bureau's constituent areas, including agendas and minutes from area supervisor meetings, supporting materials from these meetings, and materials pertaining to training sessions conducted within each area.
DOI: 10.25549/webster-c100-84278
title: web-box37-26
DOI: 10.25549/webster-c100-83101
title: Harbor area, activities reports, 1991-10-07/1992-06-17

description: Los Angeles Police Department, Harbor area, activities reports, 1991 October 7 - 1992 June 17. PART OF SERIES: The series contains records related to the Webster Commission's Discovery Request, which aimed to delve into the internal activities and operations of the Los Angeles Police Department in the months before and during the Rodney King riots. Materials within this series generally fall into one of four categories of records requested by the Commission: activities reports; meeting agendas and minutes; itineraries of Department-led training sessions; and roll call deployment period reports from these sessions. PART OF SUBSERIES: Items related to the activities of each geographic area with the LAPD Office of operation's South Bureau between February, 1991 and June, 1992. Included are activities reports; agendas and minutes from staff meetings and supervisor meetings; and materials related to training sessions held in each Area, including itineraries and roll call deployment worksheets.
DOI: 10.25549/webster-c100-84283
title: web-box37-26
DOI: 10.25549/webster-c100-84327
title: web-box37-26
DOI: 10.14272/yiwvxufwxsuzkw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H8Br2FN5/c17-11-5-13-14(6-12(11)18)21-16(7-20-13)24-8-15(22-23-24)9-1-3-10(19)4-2-9/h1-8H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/yiwvxufwxsuzkw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H8Br2FN5/c17-11-5-13-14(6-12(11)18)21-16(7-20-13)24-8-15(22-23-24)9-1-3-10(19)4-2-9/h1-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.6084/m9.figshare.28596839
title: Dataset for "<b>Reasoning Language Model as Rule Finder: A Case Study on Iron-Catalyzed C–H Bond Activation using 2D Metal-Organic Frameworks</b>"

description: Unraveling structure-activity relationship in catalysis requires interpretable models that can extract governing principles from complex datasets. In this study, we investigate the role of reasoning large language models (LLMs) as rule finders in predicting the outcomes of C(sp<sup>3</sup>)–H bond activation. The reaction was catalyzed using two-dimensional metal-organic frameworks (MOFs) with Fe centers anchored on terpyridine ligands. Surface modifications with molecular additives systematically modulate the catalytic microenvironment, influencing reaction selectivity and efficiency. However, finding the relationship between the modifier structure and activity is a challenge. While traditional descriptors offer high predictive accuracy, LLM-derived rules provide interpretable insights tailored to the dataset. By integrating LLM reasoning with experimental features such as Fe-loading and modifier ratios, we identify dominant factors governing catalytic performance. This study highlights the potential of LLMs as tools for deriving chemically meaningful rules, bridging data-driven predictions with mechanistic understanding in catalyst design. This dataset only includes the experimental data of this paper. All the codes and conversions of LLMs are stored at https://github.com/Wang-Group/Reasoning-Language-Model-as-Rule-Finder
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yiwvxufwxsuzkw-uhfffaoysa-n.1
title: 6,7-dibromo-2-(4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl)quinoxaline
title: InChI=1S/C16H8Br2FN5/c17-11-5-13-14(6-12(11)18)21-16(7-20-13)24-8-15(22-23-24)9-1-3-10(19)4-2-9/h1-8H

description: 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/C16H8Br2FN5/c17-11-5-13-14(6-12(11)18)21-16(7-20-13)24-8-15(22-23-24)9-1-3-10(19)4-2-9/h1-8H, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc(cc1)c1nnn(c1)c1cnc2c(n1)cc(c(c2)Br)Br, 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]:
 
 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-42090

 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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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
DOI: 10.14272/yiwvxufwxsuzkw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H8Br2FN5/c17-11-5-13-14(6-12(11)18)21-16(7-20-13)24-8-15(22-23-24)9-1-3-10(19)4-2-9/h1-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n.1
title: 1-(4-fluorophenyl)-4-(trifluoromethyl)imidazo[1,2-a]quinoxaline
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: 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/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc(cc1)c1cnc2n1c1ccccc1nc2C(F)(F)F, 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]:
 
 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-39010

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 162.7 - 178.3 (°C)
 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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
DOI: 10.14272/qrcgotoqyuxbih-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H9F4N3/c18-11-7-5-10(6-8-11)14-9-22-16-15(17(19,20)21)23-12-3-1-2-4-13(12)24(14)16/h1-9H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid)
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid)
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid)
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid)
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid)
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid)
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid)
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n.1
title: 2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: 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/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18), and canonical SMILES descriptor[cheminf_000007]: OC(=O)c1ccc2c(c1)nc(c(=O)[nH]2)C(F)(F)F, and by the IUPAC name[cheminf_000107]: 2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 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-39036

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 317.4 - 329.2 (°C)
 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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
DOI: 10.14272/qcoiwebiqvdgkj-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-oxo-3-(trifluoromethyl)-1H-quinoxaline-6-carboxylic acid)
title: InChI=1S/C10H5F3N2O3/c11-10(12,13)7-8(16)15-5-2-1-4(9(17)18)3-6(5)14-7/h1-3H,(H,15,16)(H,17,18)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bhexwvnddwqkfm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/bhexwvnddwqkfm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bhexwvnddwqkfm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bhexwvnddwqkfm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bhexwvnddwqkfm-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bhexwvnddwqkfm-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bhexwvnddwqkfm-uhfffaoysa-n.1
title: 4-isopropyl-1-phenylimidazo[1,2-a]quinoxaline
title: InChI=1S/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3

description: 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/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1nc2ccccc2n2c1ncc2c1ccccc1)C, 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]:
 
 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-39043

 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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
DOI: 10.14272/bhexwvnddwqkfm-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H17N3/c1-13(2)18-19-20-12-17(14-8-4-3-5-9-14)22(19)16-11-7-6-10-15(16)21-18/h3-13H,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/rgffldstqtwvhz-uhfffaoysa-n.1
title: 1-(3-methoxyphenyl)-4-(trifluoromethyl)imidazo[1,2-a]quinoxaline
title: InChI=1S/C18H12F3N3O/c1-25-12-6-4-5-11(9-12)15-10-22-17-16(18(19,20)21)23-13-7-2-3-8-14(13)24(15)17/h2-10H,1H3

description: 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/C18H12F3N3O/c1-25-12-6-4-5-11(9-12)15-10-22-17-16(18(19,20)21)23-13-7-2-3-8-14(13)24(15)17/h2-10H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1cccc(c1)c1cnc2n1c1ccccc1nc2C(F)(F)F, 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]:
 
 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-40033

 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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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
DOI: 10.14272/rgffldstqtwvhz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H12F3N3O/c1-25-12-6-4-5-11(9-12)15-10-22-17-16(18(19,20)21)23-13-7-2-3-8-14(13)24(15)17/h2-10H,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/rgffldstqtwvhz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H12F3N3O/c1-25-12-6-4-5-11(9-12)15-10-22-17-16(18(19,20)21)23-13-7-2-3-8-14(13)24(15)17/h2-10H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)