cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.28324235
title: Oncobox Breast Cancer TPM Expression Summary: Processed Transcriptomic Data

description: This dataset contains TPM (Transcripts Per Million) expression values from the Oncobox database, specifically focusing on breast cancer samples. The data have been processed and curated to exclude MSTRG (unannotated) entries.
DOI: 10.14272/hrpsroguyinecb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2,3-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-10(4-2)14-12-8-6-5-7-11(12)13-9/h1-2,5-8H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/hrpsroguyinecb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2,3-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-10(4-2)14-12-8-6-5-7-11(12)13-9/h1-2,5-8H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hrpsroguyinecb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2,3-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-10(4-2)14-12-8-6-5-7-11(12)13-9/h1-2,5-8H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hrpsroguyinecb-uhfffaoysa-n.1
title: 2,3-diethynylquinoxaline
title: InChI=1S/C12H6N2/c1-3-9-10(4-2)14-12-8-6-5-7-11(12)13-9/h1-2,5-8H

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/C12H6N2/c1-3-9-10(4-2)14-12-8-6-5-7-11(12)13-9/h1-2,5-8H, and canonical SMILES descriptor[cheminf_000007]: C#Cc1nc2ccccc2nc1C#C, and by the IUPAC name[cheminf_000107]: 2,3-diethynylquinoxaline.
 
 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-21970

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 133.1 - 139.2 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/hrpsroguyinecb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2,3-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-10(4-2)14-12-8-6-5-7-11(12)13-9/h1-2,5-8H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/hrpsroguyinecb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2,3-diethynylquinoxaline)
title: InChI=1S/C12H6N2/c1-3-9-10(4-2)14-12-8-6-5-7-11(12)13-9/h1-2,5-8H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bmhzndoqswqshe-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H21N5O/c1-2-3-4-5-6-9-12-22-16-15-18-19-20-21(15)14-11-8-7-10-13(14)17-16/h7-8,10-11H,2-6,9,12H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/bmhzndoqswqshe-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H21N5O/c1-2-3-4-5-6-9-12-22-16-15-18-19-20-21(15)14-11-8-7-10-13(14)17-16/h7-8,10-11H,2-6,9,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bmhzndoqswqshe-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H21N5O/c1-2-3-4-5-6-9-12-22-16-15-18-19-20-21(15)14-11-8-7-10-13(14)17-16/h7-8,10-11H,2-6,9,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bmhzndoqswqshe-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H21N5O/c1-2-3-4-5-6-9-12-22-16-15-18-19-20-21(15)14-11-8-7-10-13(14)17-16/h7-8,10-11H,2-6,9,12H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bmhzndoqswqshe-uhfffaoysa-n.1
title: 4-(octyloxy)tetrazolo[1,5-a]quinoxaline
title: InChI=1S/C16H21N5O/c1-2-3-4-5-6-9-12-22-16-15-18-19-20-21(15)14-11-8-7-10-13(14)17-16/h7-8,10-11H,2-6,9,12H2,1H3

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/C16H21N5O/c1-2-3-4-5-6-9-12-22-16-15-18-19-20-21(15)14-11-8-7-10-13(14)17-16/h7-8,10-11H,2-6,9,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCCCOc1nc2ccccc2n2c1nnn2, 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-27662

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 62.0 - 71.7 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/bmhzndoqswqshe-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H21N5O/c1-2-3-4-5-6-9-12-22-16-15-18-19-20-21(15)14-11-8-7-10-13(14)17-16/h7-8,10-11H,2-6,9,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.5157/neps:sc4:7.0.0
title: Scientific Use File of  NEPS Starting Cohort 4: Grade 9
title: Scientific Use File der NEPS-Startkohorte 4: Klasse 9

description: The data from the Starting Cohort Grade 9 is available, free of charge, to individuals with a valid NEPS data usage contract via three modes of access – download, RemoteNEPS and on-site.
description: Die Daten der Startkohorte Klasse 9 stehen Personen mit einem gültigen NEPS-Datennutzungsvertrag kostenfrei über drei Zugangswege – Download, RemoteNEPS, On-site – zur Verfügung.
DOI: 10.14272/hxgardjkgrypny-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-chloro-7-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/hxgardjkgrypny-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-chloro-7-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/hxgardjkgrypny-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-chloro-7-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hxgardjkgrypny-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-chloro-7-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/hxgardjkgrypny-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-chloro-7-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/hxgardjkgrypny-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-chloro-7-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hxgardjkgrypny-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-chloro-7-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qqewxgtyyusxii-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-chloro-6-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qqewxgtyyusxii-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-chloro-6-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qqewxgtyyusxii-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-chloro-6-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/qqewxgtyyusxii-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-chloro-6-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qqewxgtyyusxii-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2-chloro-6-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qqewxgtyyusxii-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-chloro-6-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qqewxgtyyusxii-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-chloro-6-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/hxgardjkgrypny-uhfffaoysa-n.1
title: 2-chloro-7-fluoroquinoxaline
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

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/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc2c(c1)nc(cn2)Cl, and by the IUPAC name[cheminf_000107]: 2-chloro-7-fluoroquinoxaline.
 
 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-21949

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 131.1 - 133.2 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/hxgardjkgrypny-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-chloro-7-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-6-2-1-5(10)3-7(6)12-8/h1-4H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qqewxgtyyusxii-uhfffaoysa-n.1
title: 2-chloro-6-fluoroquinoxaline
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

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/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc2c(c1)ncc(n2)Cl, and by the IUPAC name[cheminf_000107]: 2-chloro-6-fluoroquinoxaline.
 
 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-21939

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 118.3 - 120.2 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/qqewxgtyyusxii-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-chloro-6-fluoroquinoxaline)
title: InChI=1S/C8H4ClFN2/c9-8-4-11-7-3-5(10)1-2-6(7)12-8/h1-4H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/sxuxoakigldvrx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6,7-difluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one)
title: InChI=1S/C9H3F5N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/sxuxoakigldvrx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6,7-difluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one)
title: InChI=1S/C9H3F5N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sxuxoakigldvrx-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (6,7-difluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one)
title: InChI=1S/C9H3F5N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/sxuxoakigldvrx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6,7-difluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one)
title: InChI=1S/C9H3F5N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sxuxoakigldvrx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6,7-difluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one)
title: InChI=1S/C9H3F5N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sxuxoakigldvrx-uhfffaoysa-n.1
title: 6,7-difluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one
title: InChI=1S/C9H3F5N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)

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/C9H3F5N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17), and canonical SMILES descriptor[cheminf_000007]: Fc1cc2[nH]c(=O)c(nc2cc1F)C(F)(F)F, and by the IUPAC name[cheminf_000107]: 6,7-difluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one.
 
 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-27960

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 171.0 - 173.3 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/sxuxoakigldvrx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6,7-difluoro-3-(trifluoromethyl)-1H-quinoxalin-2-one)
title: InChI=1S/C9H3F5N2O/c10-3-1-5-6(2-4(3)11)16-8(17)7(15-5)9(12,13)14/h1-2H,(H,16,17)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.5281/zenodo.15037927
title: Influence of Consolidation Settlement to the Bearing Capacity of Shallow Foundation on Overconsolidated Organic Soil
DOI: 10.5281/zenodo.15037928
title: Influence of Consolidation Settlement to the Bearing Capacity of Shallow Foundation on Overconsolidated Organic Soil
DOI: 10.14272/txtqhznlzkzrfr-uhfffaoysa-n.1
title: 6,7-difluoro-2-methoxy-3-(trifluoromethyl)quinoxaline
title: InChI=1S/C10H5F5N2O/c1-18-9-8(10(13,14)15)16-6-2-4(11)5(12)3-7(6)17-9/h2-3H,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/C10H5F5N2O/c1-18-9-8(10(13,14)15)16-6-2-4(11)5(12)3-7(6)17-9/h2-3H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1nc2cc(F)c(cc2nc1C(F)(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-27967

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 88.6 - 89.8 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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/txtqhznlzkzrfr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C10H5F5N2O/c1-18-9-8(10(13,14)15)16-6-2-4(11)5(12)3-7(6)17-9/h2-3H,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/txtqhznlzkzrfr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H5F5N2O/c1-18-9-8(10(13,14)15)16-6-2-4(11)5(12)3-7(6)17-9/h2-3H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/txtqhznlzkzrfr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H5F5N2O/c1-18-9-8(10(13,14)15)16-6-2-4(11)5(12)3-7(6)17-9/h2-3H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)