cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/yzthitmfrxmzhv-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (2-[(2-methylpropan-2-yl)oxy]ethoxybenzene)
title: InChI=1S/C12H18O2/c1-12(2,3)14-10-9-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/yzthitmfrxmzhv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[(2-methylpropan-2-yl)oxy]ethoxybenzene)
title: InChI=1S/C12H18O2/c1-12(2,3)14-10-9-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yzthitmfrxmzhv-uhfffaoysa-n.1
title: 2-[(2-methylpropan-2-yl)oxy]ethoxybenzene
title: InChI=1S/C12H18O2/c1-12(2,3)14-10-9-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

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/C12H18O2/c1-12(2,3)14-10-9-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(OCCOc1ccccc1)(C)C, and by the IUPAC name[cheminf_000107]: 2-[(2-methylpropan-2-yl)oxy]ethoxybenzene.
 
 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-49926

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/yzthitmfrxmzhv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-[(2-methylpropan-2-yl)oxy]ethoxybenzene)
title: InChI=1S/C12H18O2/c1-12(2,3)14-10-9-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gpxqmvplpialkx-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (2-[(2-methylpropan-2-yl)oxy]ethyl 4-methylbenzenesulfonate)
title: InChI=1S/C13H20O4S/c1-11-5-7-12(8-6-11)18(14,15)17-10-9-16-13(2,3)4/h5-8H,9-10H2,1-4H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gpxqmvplpialkx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[(2-methylpropan-2-yl)oxy]ethyl 4-methylbenzenesulfonate)
title: InChI=1S/C13H20O4S/c1-11-5-7-12(8-6-11)18(14,15)17-10-9-16-13(2,3)4/h5-8H,9-10H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gpxqmvplpialkx-uhfffaoysa-n.1
title: 2-tert-butoxyethyl 4-methylbenzenesulfonate
title: InChI=1S/C13H20O4S/c1-11-5-7-12(8-6-11)18(14,15)17-10-9-16-13(2,3)4/h5-8H,9-10H2,1-4H3

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/C13H20O4S/c1-11-5-7-12(8-6-11)18(14,15)17-10-9-16-13(2,3)4/h5-8H,9-10H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)S(=O)(=O)OCCOC(C)(C)C, and by the IUPAC name[cheminf_000107]: 2-[(2-methylpropan-2-yl)oxy]ethyl 4-methylbenzenesulfonate.
 
 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-49921

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/gpxqmvplpialkx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-[(2-methylpropan-2-yl)oxy]ethyl 4-methylbenzenesulfonate)
title: InChI=1S/C13H20O4S/c1-11-5-7-12(8-6-11)18(14,15)17-10-9-16-13(2,3)4/h5-8H,9-10H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kmqvcyopbmkrkh-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (2,4-dimethyl-1-oxidopyridin-1-ium)
title: InChI=1S/C7H9NO/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/kmqvcyopbmkrkh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2,4-dimethyl-1-oxidopyridin-1-ium)
title: InChI=1S/C7H9NO/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kmqvcyopbmkrkh-uhfffaoysa-n.1
title: 2,4-dimethyl-1-oxido-pyridin-1-ium
title: InChI=1S/C7H9NO/c1-6-3-4-8(9)7(2)5-6/h3-5H,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/C7H9NO/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc[n+](c(c1)C)[O-], and by the IUPAC name[cheminf_000107]: 2,4-dimethyl-1-oxidopyridin-1-ium.
 
 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-49832

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/kmqvcyopbmkrkh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2,4-dimethyl-1-oxidopyridin-1-ium)
title: InChI=1S/C7H9NO/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ryhatdjwlaolin-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C12H22N2O6/c1-8(2)19-11(15)13-14(12(16)20-9(3)4)10-7-17-5-6-18-10/h8-10H,5-7H2,1-4H3,(H,13,15)

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/ryhatdjwlaolin-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H22N2O6/c1-8(2)19-11(15)13-14(12(16)20-9(3)4)10-7-17-5-6-18-10/h8-10H,5-7H2,1-4H3,(H,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ryhatdjwlaolin-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H22N2O6/c1-8(2)19-11(15)13-14(12(16)20-9(3)4)10-7-17-5-6-18-10/h8-10H,5-7H2,1-4H3,(H,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ryhatdjwlaolin-uhfffaoysa-n.1
title: diisopropyl 1-(1,4-dioxan-2-yl)hydrazine-1,2-dicarboxylate
title: InChI=1S/C12H22N2O6/c1-8(2)19-11(15)13-14(12(16)20-9(3)4)10-7-17-5-6-18-10/h8-10H,5-7H2,1-4H3,(H,13,15)

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/C12H22N2O6/c1-8(2)19-11(15)13-14(12(16)20-9(3)4)10-7-17-5-6-18-10/h8-10H,5-7H2,1-4H3,(H,13,15), and canonical SMILES descriptor[cheminf_000007]: CC(OC(=O)NN(C1OCCOC1)C(=O)OC(C)C)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-49932

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/ryhatdjwlaolin-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H22N2O6/c1-8(2)19-11(15)13-14(12(16)20-9(3)4)10-7-17-5-6-18-10/h8-10H,5-7H2,1-4H3,(H,13,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wzmnqoychmgcss-uhfffaoysa-n.1
title: N,N-dimethyl-1-oxidopyridin-1-ium-4-amine
title: InChI=1S/C7H10N2O/c1-8(2)7-3-5-9(10)6-4-7/h3-6H,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/C7H10N2O/c1-8(2)7-3-5-9(10)6-4-7/h3-6H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CN(c1cc[n+](cc1)[O-])C, and by the IUPAC name[cheminf_000107]: N,N-dimethyl-1-oxidopyridin-1-ium-4-amine.
 
 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-49906

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/wzmnqoychmgcss-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (N,N-dimethyl-1-oxidopyridin-1-ium-4-amine)
title: InChI=1S/C7H10N2O/c1-8(2)7-3-5-9(10)6-4-7/h3-6H,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/wzmnqoychmgcss-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N,N-dimethyl-1-oxidopyridin-1-ium-4-amine)
title: InChI=1S/C7H10N2O/c1-8(2)7-3-5-9(10)6-4-7/h3-6H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/woovsqcalyyudo-uhfffaoysa-n.1
title: 1-oxidopyridin-1-ium-3-carbonitrile
title: InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H

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/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1ccc[n+](c1)[O-], and by the IUPAC name[cheminf_000107]: 1-oxidopyridin-1-ium-3-carbonitrile.
 
 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-49911

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/woovsqcalyyudo-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (1-oxidopyridin-1-ium-3-carbonitrile)
title: InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/woovsqcalyyudo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-oxidopyridin-1-ium-3-carbonitrile)
title: InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/woovsqcalyyudo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-oxidopyridin-1-ium-3-carbonitrile)
title: InChI=1S/C6H4N2O/c7-4-6-2-1-3-8(9)5-6/h1-3,5H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.17632/k38fpdt345.1
title: Unemployment data - India with projections for 2026

description: The code analyzes unemployment rates across Indian states and union territories, providing both current data and future projections6. Here's a breakdown:

Data Source: The primary data, sourced from the Periodic Labour Force Survey (PLFS) conducted by the Ministry of Statistics and Programme Implementation (MoSPI), reflects unemployment rates for individuals aged 15 years and above16. The survey period spans from June 2022 to July 20236.

2022-23 Unemployment Rates: The unemployment rate in India was 3.2%6. The data reveals variations across regions, with some states exhibiting significantly higher rates than others56. For example, in December 2023, Haryana had the highest unemployment rate, while Odisha reported one of the lowest5.

Recent Trends: Several reports indicate a decreasing trend in India's unemployment rate67. The unemployment rate for individuals aged 15 years and above has decreased to 3.1% in 20233. This decline is observed in both males and females, as well as in urban and rural areas1.

Pandemic Recovery: The improvement in the employment situation is attributed to the recovery from the COVID-19 pandemic, with increased economic activity following the easing of lockdown restrictions13.

Future Projections: The code estimates unemployment rates for 2026, projecting a rise based on an assumed annual growth rate4. However, these projections should be interpreted cautiously, considering other forecasts suggest varying trends4.

Data Interpretation Considerations: Data from the Centre for Monitoring Indian Economy (CMIE) indicates different unemployment rates and trends compared to the PLFS data45. It's important to consider the source and methodology when interpreting unemployment statistics6.

State-wise Analysis: State-specific data provides valuable insights into regional disparities in employment56. Factors such as economic policies, industrial development, and demographic characteristics can influence unemployment rates in different states5.
DOI: 10.14272/xxdjxmmivucdgp-uhfffaoysa-n.1
title: 1-oxidopyridin-1-ium-2-carbonitrile
title: InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/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/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cccc[n+]1[O-], and by the IUPAC name[cheminf_000107]: 1-oxidopyridin-1-ium-2-carbonitrile.
 
 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-49916

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/xxdjxmmivucdgp-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (1-oxidopyridin-1-ium-2-carbonitrile)
title: InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/xxdjxmmivucdgp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-oxidopyridin-1-ium-2-carbonitrile)
title: InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xxdjxmmivucdgp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-oxidopyridin-1-ium-2-carbonitrile)
title: InChI=1S/C6H4N2O/c7-5-6-3-1-2-4-8(6)9/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-rhwglizhjk-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000498
title: high-resolution mass spectrometry (HRMS)
title: reaction/SA-FUHFF-UHFFFADPSC-RHWGLIZHJK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/lajsknlwvakbqd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H25N3O5/c1-9(2)21-13(19)15-17(14(20)22-10(3)4)12-7-6-8-16(12)11(5)18/h9-10,12H,6-8H2,1-5H3,(H,15,19)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lajsknlwvakbqd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H25N3O5/c1-9(2)21-13(19)15-17(14(20)22-10(3)4)12-7-6-8-16(12)11(5)18/h9-10,12H,6-8H2,1-5H3,(H,15,19)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/lajsknlwvakbqd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H25N3O5/c1-9(2)21-13(19)15-17(14(20)22-10(3)4)12-7-6-8-16(12)11(5)18/h9-10,12H,6-8H2,1-5H3,(H,15,19)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)