cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/jfqssxfwqblafl-uhfffaoysa-n.1
title: 4-(1-(3-methoxyquinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)-N,N-dimethylaniline
title: InChI=1S/C19H18N6O/c1-24(2)14-10-8-13(9-11-14)17-12-25(23-22-17)18-19(26-3)21-16-7-5-4-6-15(16)20-18/h4-12H,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/C19H18N6O/c1-24(2)14-10-8-13(9-11-14)17-12-25(23-22-17)18-19(26-3)21-16-7-5-4-6-15(16)20-18/h4-12H,1-3H3, and canonical SMILES descriptor[cheminf_000007]: COc1nc2ccccc2nc1n1nnc(c1)c1ccc(cc1)N(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-32652

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/jfqssxfwqblafl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H18N6O/c1-24(2)14-10-8-13(9-11-14)17-12-25(23-22-17)18-19(26-3)21-16-7-5-4-6-15(16)20-18/h4-12H,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jfqssxfwqblafl-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C19H18N6O/c1-24(2)14-10-8-13(9-11-14)17-12-25(23-22-17)18-19(26-3)21-16-7-5-4-6-15(16)20-18/h4-12H,1-3H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/hwjvrfmezdapdv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-methoxyquinoxalin-2-amine)
title: InChI=1S/C9H9N3O/c1-13-9-8(10)11-6-4-2-3-5-7(6)12-9/h2-5H,1H3,(H2,10,11)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/hwjvrfmezdapdv-uhfffaoysa-n.1
title: 3-methoxyquinoxalin-2-amine
title: InChI=1S/C9H9N3O/c1-13-9-8(10)11-6-4-2-3-5-7(6)12-9/h2-5H,1H3,(H2,10,11)

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/C9H9N3O/c1-13-9-8(10)11-6-4-2-3-5-7(6)12-9/h2-5H,1H3,(H2,10,11), and canonical SMILES descriptor[cheminf_000007]: COc1nc2ccccc2nc1N, and by the IUPAC name[cheminf_000107]: 3-methoxyquinoxalin-2-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-32658

 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: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/hwjvrfmezdapdv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (3-methoxyquinoxalin-2-amine)
title: InChI=1S/C9H9N3O/c1-13-9-8(10)11-6-4-2-3-5-7(6)12-9/h2-5H,1H3,(H2,10,11)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.6084/m9.figshare.28603712
title: Table + Figure.docx

description: <b>THE DIFFERENCE OF ESTROGEN RECEPTOR EXPRESSION IN PROSTATIC ADENOCARCINOMA AND BENIGN PROSTATIC HYPERPLASIA</b>
DOI: 10.14272/rpbypzxqkqqvgg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,7-bis(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazole)
title: InChI=1S/C42H26N4S/c1-5-13-37-33(9-1)34-10-2-6-14-38(34)45(37)29-21-17-27(18-22-29)31-25-26-32(42-41(31)43-47-44-42)28-19-23-30(24-20-28)46-39-15-7-3-11-35(39)36-12-4-8-16-40(36)46/h1-26H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/rpbypzxqkqqvgg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4,7-bis(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazole)
title: InChI=1S/C42H26N4S/c1-5-13-37-33(9-1)34-10-2-6-14-38(34)45(37)29-21-17-27(18-22-29)31-25-26-32(42-41(31)43-47-44-42)28-19-23-30(24-20-28)46-39-15-7-3-11-35(39)36-12-4-8-16-40(36)46/h1-26H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/rpbypzxqkqqvgg-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (4,7-bis(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazole)
title: InChI=1S/C42H26N4S/c1-5-13-37-33(9-1)34-10-2-6-14-38(34)45(37)29-21-17-27(18-22-29)31-25-26-32(42-41(31)43-47-44-42)28-19-23-30(24-20-28)46-39-15-7-3-11-35(39)36-12-4-8-16-40(36)46/h1-26H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/rpbypzxqkqqvgg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,7-bis(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazole)
title: InChI=1S/C42H26N4S/c1-5-13-37-33(9-1)34-10-2-6-14-38(34)45(37)29-21-17-27(18-22-29)31-25-26-32(42-41(31)43-47-44-42)28-19-23-30(24-20-28)46-39-15-7-3-11-35(39)36-12-4-8-16-40(36)46/h1-26H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rpbypzxqkqqvgg-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4,7-bis(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazole)
title: InChI=1S/C42H26N4S/c1-5-13-37-33(9-1)34-10-2-6-14-38(34)45(37)29-21-17-27(18-22-29)31-25-26-32(42-41(31)43-47-44-42)28-19-23-30(24-20-28)46-39-15-7-3-11-35(39)36-12-4-8-16-40(36)46/h1-26H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rpbypzxqkqqvgg-uhfffaoysa-n.1
title: 4,7-bis(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazole
title: InChI=1S/C42H26N4S/c1-5-13-37-33(9-1)34-10-2-6-14-38(34)45(37)29-21-17-27(18-22-29)31-25-26-32(42-41(31)43-47-44-42)28-19-23-30(24-20-28)46-39-15-7-3-11-35(39)36-12-4-8-16-40(36)46/h1-26H

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/C42H26N4S/c1-5-13-37-33(9-1)34-10-2-6-14-38(34)45(37)29-21-17-27(18-22-29)31-25-26-32(42-41(31)43-47-44-42)28-19-23-30(24-20-28)46-39-15-7-3-11-35(39)36-12-4-8-16-40(36)46/h1-26H, and canonical SMILES descriptor[cheminf_000007]: s1nc2c(n1)c(ccc2c1ccc(cc1)n1c2ccccc2c2c1cccc2)c1ccc(cc1)n1c2ccccc2c2c1cccc2, and by the IUPAC name[cheminf_000107]: 4,7-bis(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazole.
 
 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-32740

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/rpbypzxqkqqvgg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4,7-bis(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazole)
title: InChI=1S/C42H26N4S/c1-5-13-37-33(9-1)34-10-2-6-14-38(34)45(37)29-21-17-27(18-22-29)31-25-26-32(42-41(31)43-47-44-42)28-19-23-30(24-20-28)46-39-15-7-3-11-35(39)36-12-4-8-16-40(36)46/h1-26H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/pyyhjknuglatjq-uhfffaoysa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/pyyhjknuglatjq-uhfffaoysa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for mass spectrometry (MS)
DOI: 10.14272/pyyhjknuglatjq-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pyyhjknuglatjq-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/pyyhjknuglatjq-uhfffaoysa-m/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/pyyhjknuglatjq-uhfffaoysa-m/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/pyyhjknuglatjq-uhfffaoysa-m/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/pyyhjknuglatjq-uhfffaoysa-m.1
title: [2-(4-butyl-1H-1,2,3-triazol-1-yl)-3-methoxyquinoxaline]bromotricarbonylrhenium(I)
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

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/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1nc2ccccc2nc1OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].Br[Re], 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-32618

 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: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)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 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/pyyhjknuglatjq-uhfffaoysa-m/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C15H17N5O.3CO.BrH.Re/c1-3-4-7-11-10-20(19-18-11)14-15(21-2)17-13-9-6-5-8-12(13)16-14;3*1-2;;/h5-6,8-10H,3-4,7H2,1-2H3;;;;1H;/q;;;;;+1/p-1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/stzjxjbpryynen-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C10H9N5/c1-2-7-10-12-13-14-15(10)9-6-4-3-5-8(9)11-7/h3-6H,2H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/stzjxjbpryynen-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H9N5/c1-2-7-10-12-13-14-15(10)9-6-4-3-5-8(9)11-7/h3-6H,2H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/stzjxjbpryynen-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H9N5/c1-2-7-10-12-13-14-15(10)9-6-4-3-5-8(9)11-7/h3-6H,2H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/stzjxjbpryynen-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C10H9N5/c1-2-7-10-12-13-14-15(10)9-6-4-3-5-8(9)11-7/h3-6H,2H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/stzjxjbpryynen-uhfffaoysa-n.1
title: 4-ethyltetrazolo[1,5-a]quinoxaline
title: InChI=1S/C10H9N5/c1-2-7-10-12-13-14-15(10)9-6-4-3-5-8(9)11-7/h3-6H,2H2,1H3

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/C10H9N5/c1-2-7-10-12-13-14-15(10)9-6-4-3-5-8(9)11-7/h3-6H,2H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCc1nc2ccccc2n2c1nnn2, 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-23026

 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: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/stzjxjbpryynen-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H9N5/c1-2-7-10-12-13-14-15(10)9-6-4-3-5-8(9)11-7/h3-6H,2H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gyxxcdtycrbuhx-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/gyxxcdtycrbuhx-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gyxxcdtycrbuhx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gyxxcdtycrbuhx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gyxxcdtycrbuhx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gyxxcdtycrbuhx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H16N8O4/c1-11(27)29-9-13-7-25(23-21-13)17-18(20-16-6-4-3-5-15(16)19-17)26-8-14(22-24-26)10-30-12(2)28/h3-8H,9-10H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/wzegydrpgaieav-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/wzegydrpgaieav-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wzegydrpgaieav-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wzegydrpgaieav-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)