cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccw9117
title: CCDC 813038: Experimental Crystal Structure Determination

description: Related Article: S.Nayak, H.P.Nayek, C.Pietzonka, G.Novitchi, S.Dehnen|2011|J.Mol.Struct.|1004|82|doi:10.1016/j.molstruc.2011.07.032
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwm9b3
title: CCDC 822905: Experimental Crystal Structure Determination

description: Related Article: S.Khan, K.Bhar, N.N.Adarsh, P.Mitra, J.Ribas, B.K.Ghosh|2011|J.Mol.Struct.|1004|138|doi:10.1016/j.molstruc.2011.07.053
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwj6h2
title: CCDC 819934: Experimental Crystal Structure Determination

description: Related Article: N.T.Tran, Taewoo Min, A.K.Franz|2011|Chem.-Eur.J.|17|9897|doi:10.1002/chem.201101492
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccwm9c4
title: CCDC 822906: Experimental Crystal Structure Determination

description: Related Article: S.Khan, K.Bhar, N.N.Adarsh, P.Mitra, J.Ribas, B.K.Ghosh|2011|J.Mol.Struct.|1004|138|doi:10.1016/j.molstruc.2011.07.053
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.4qsrd2
title: Occurrence Download

description: A dataset containing 2257 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is one of (Africa, Asia)",
 "Geometry POLYGON((44.18347 36.46898,27.26117 26.79909,45.54329 2.17108,105.67793 -2.81493,119.12512 17.28029,108.56786 17.28377,107.96887 19.48006,126.93689 20.75791,160.84519 47.99147,120.59099 45.39669,52.34584 43.24055,44.18347 36.46898))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Sageretia thea"
 ]
}

 The dataset includes 2257 records from 67 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047188-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.17632/5g5dzpx2sy.1
title: FEF_MSDM

description: We examined the role of frontal eye field (FEF) in a decision-making task when macaques were trained to play a mixed-strategic game – Matching Pennies – against a computer opponent. Neuronal activities were examined by neurophysiological recording, and sub-threshold electrical micro-stimulation was applied in FEF to probe causal link in separate experimental blocks. Such, data consist from two parts – recording and stimulation, while an ID.mat logged identities of all neurophysiological sites. Codes are gathered by their uses. Since we have provided almost of the integrated data organized in experimental trials, one can also recreate your own code for analyses.
DOI: 10.17632/5g5dzpx2sy.2
title: FEF_MSDM

description: We examined the role of frontal eye field (FEF) in a decision-making task when macaques were trained to play a mixed-strategic game – Matching Pennies – against a computer opponent. Neuronal activities were examined by neurophysiological recording, and sub-threshold electrical micro-stimulation was applied in FEF to probe causal link in separate experimental blocks. Such, data consist from two parts – recording and stimulation, while an ID.mat logged identities of all neurophysiological sites. Codes are gathered by their uses. Since we have provided almost of the integrated data organized in experimental trials, one can also recreate your own code for analyses.
DOI: 10.17632/5g5dzpx2sy.3
title: FEF_MSDM

description: We examined the role of frontal eye field (FEF) in a decision-making task when macaques were trained to play a mixed-strategic game – Matching Pennies – against a computer opponent. Neuronal activities were examined by neurophysiological recording, and sub-threshold electrical micro-stimulation was applied in FEF to probe causal link in separate experimental blocks. Such, data consist from two parts – recording and stimulation, while an ID.mat logged identities of all neurophysiological sites. Codes are gathered by their uses. Since we have provided almost of the integrated data organized in experimental trials, one can also recreate your own code for analyses.
DOI: 10.57967/hf/4491
title: ILPRL_KU_Nep_DS
DOI: 10.57967/hf/4561
title: ILPRL_KU_Nep_DS
DOI: 10.17632/b759k5xr77.1
title: Pressure Offloading with Hitlon Sheets: An innovative, cost-effective solution for managing painful foot lesions.

description: Innovative cost effective method of pressure offloading for managing painful foot lesions.
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000591
title: nuclear magnetic resonance spectroscopy (NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000591.1
title: nuclear magnetic resonance spectroscopy (NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000591.2
title: nuclear magnetic resonance spectroscopy (NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for nuclear magnetic resonance spectroscopy (NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000592
title: one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000498
title: high-resolution mass spectrometry (HRMS)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/hpogsyxbtknoto-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C15H22N2O4/c1-11(2)20-14(18)16-17(15(19)21-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,16,18)

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/hpogsyxbtknoto-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H22N2O4/c1-11(2)20-14(18)16-17(15(19)21-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,16,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hpogsyxbtknoto-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H22N2O4/c1-11(2)20-14(18)16-17(15(19)21-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,16,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hpogsyxbtknoto-uhfffaoysa-n.1
title: diisopropyl 1-benzylhydrazine-1,2-dicarboxylate
title: InChI=1S/C15H22N2O4/c1-11(2)20-14(18)16-17(15(19)21-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,16,18)

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/C15H22N2O4/c1-11(2)20-14(18)16-17(15(19)21-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,16,18), and canonical SMILES descriptor[cheminf_000007]: CC(OC(=O)N(Cc1ccccc1)NC(=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-50491

 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: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/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000592.1
title: one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for one-dimensional nuclear magnetic resonance spectroscopy (1D NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sa-fuhff-uhfffadpsc-yydkqvhwqj-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR)
title: reaction/SA-FUHFF-UHFFFADPSC-YYDKQVHWQJ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/uqsmygjwbylmfm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H24N2O5/c1-7-17-10(6)14(12(16)19-9(4)5)13-11(15)18-8(2)3/h8-10H,7H2,1-6H3,(H,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/uqsmygjwbylmfm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H24N2O5/c1-7-17-10(6)14(12(16)19-9(4)5)13-11(15)18-8(2)3/h8-10H,7H2,1-6H3,(H,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/uqsmygjwbylmfm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C12H24N2O5/c1-7-17-10(6)14(12(16)19-9(4)5)13-11(15)18-8(2)3/h8-10H,7H2,1-6H3,(H,13,15)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/uqsmygjwbylmfm-uhfffaoysa-n.1
title: diisopropyl 1-(1-ethoxyethyl)hydrazine-1,2-dicarboxylate
title: InChI=1S/C12H24N2O5/c1-7-17-10(6)14(12(16)19-9(4)5)13-11(15)18-8(2)3/h8-10H,7H2,1-6H3,(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/C12H24N2O5/c1-7-17-10(6)14(12(16)19-9(4)5)13-11(15)18-8(2)3/h8-10H,7H2,1-6H3,(H,13,15), and canonical SMILES descriptor[cheminf_000007]: CCOC(N(C(=O)OC(C)C)NC(=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-50476

 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/uqsmygjwbylmfm-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C12H24N2O5/c1-7-17-10(6)14(12(16)19-9(4)5)13-11(15)18-8(2)3/h8-10H,7H2,1-6H3,(H,13,15)

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vhgatyatbugtfc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (propan-2-yl N-(oxolan-2-yl)-N-(propan-2-yloxycarbonylamino)carbamate)
title: InChI=1S/C12H22N2O5/c1-8(2)18-11(15)13-14(10-6-5-7-17-10)12(16)19-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.tbj4v2
title: Occurrence Download

description: A dataset containing 13357 species occurrences available in GBIF matching the query:
{
 "and" : [
 "GadmGid is BRA.4_1",
 "TaxonKey is Melastomataceae"
 ]
}

 The dataset includes 13357 records from 104 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002013-250218110819086/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/vhgatyatbugtfc-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (propan-2-yl N-(oxolan-2-yl)-N-(propan-2-yloxycarbonylamino)carbamate)
title: InChI=1S/C12H22N2O5/c1-8(2)18-11(15)13-14(10-6-5-7-17-10)12(16)19-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,15)

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/vhgatyatbugtfc-uhfffaoysa-n.1
title: diisopropyl 1-(tetrahydrofuran-2-yl)hydrazine-1,2-dicarboxylate
title: InChI=1S/C12H22N2O5/c1-8(2)18-11(15)13-14(10-6-5-7-17-10)12(16)19-9(3)4/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/C12H22N2O5/c1-8(2)18-11(15)13-14(10-6-5-7-17-10)12(16)19-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,15), and canonical SMILES descriptor[cheminf_000007]: CC(OC(=O)NN(C1CCCO1)C(=O)OC(C)C)C, and by the IUPAC name[cheminf_000107]: propan-2-yl N-(oxolan-2-yl)-N-(propan-2-yloxycarbonylamino)carbamate.
 
 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-49942

 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/vhgatyatbugtfc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (propan-2-yl N-(oxolan-2-yl)-N-(propan-2-yloxycarbonylamino)carbamate)
title: InChI=1S/C12H22N2O5/c1-8(2)18-11(15)13-14(10-6-5-7-17-10)12(16)19-9(3)4/h8-10H,5-7H2,1-4H3,(H,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qrmqvpzfkymloz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H24N2O5/c1-9(2)19-12(16)14-15(13(17)20-10(3)4)11-7-5-6-8-18-11/h9-11H,5-8H2,1-4H3,(H,14,16)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qrmqvpzfkymloz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H24N2O5/c1-9(2)19-12(16)14-15(13(17)20-10(3)4)11-7-5-6-8-18-11/h9-11H,5-8H2,1-4H3,(H,14,16)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qrmqvpzfkymloz-uhfffaoysa-n.1
title: diisopropyl 1-(tetrahydro-2H-pyran-2-yl)hydrazine-1,2-dicarboxylate
title: InChI=1S/C13H24N2O5/c1-9(2)19-12(16)14-15(13(17)20-10(3)4)11-7-5-6-8-18-11/h9-11H,5-8H2,1-4H3,(H,14,16)

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/C13H24N2O5/c1-9(2)19-12(16)14-15(13(17)20-10(3)4)11-7-5-6-8-18-11/h9-11H,5-8H2,1-4H3,(H,14,16), and canonical SMILES descriptor[cheminf_000007]: CC(OC(=O)NN(C1CCCCO1)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-49937

 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/qrmqvpzfkymloz-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C13H24N2O5/c1-9(2)19-12(16)14-15(13(17)20-10(3)4)11-7-5-6-8-18-11/h9-11H,5-8H2,1-4H3,(H,14,16)

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/qizsmxwvudfdms-uhfffaoysa-n.1
title: 1-oxido-2-(trifluoromethyl)pyridin-1-ium
title: InChI=1S/C6H4F3NO/c7-6(8,9)5-3-1-2-4-10(5)11/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/C6H4F3NO/c7-6(8,9)5-3-1-2-4-10(5)11/h1-4H, and canonical SMILES descriptor[cheminf_000007]: [O-][n+]1ccccc1C(F)(F)F, and by the IUPAC name[cheminf_000107]: 1-oxido-2-(trifluoromethyl)pyridin-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-49902

 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/qizsmxwvudfdms-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (1-oxido-2-(trifluoromethyl)pyridin-1-ium)
title: InChI=1S/C6H4F3NO/c7-6(8,9)5-3-1-2-4-10(5)11/h1-4H

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/qizsmxwvudfdms-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-oxido-2-(trifluoromethyl)pyridin-1-ium)
title: InChI=1S/C6H4F3NO/c7-6(8,9)5-3-1-2-4-10(5)11/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qizsmxwvudfdms-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-oxido-2-(trifluoromethyl)pyridin-1-ium)
title: InChI=1S/C6H4F3NO/c7-6(8,9)5-3-1-2-4-10(5)11/h1-4H

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