cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/yqvkucoklyvzcf-uhfffaoysa-n.1
title: 2-chloro-3-hydrazineyl-6,7-diphenylquinoxaline
title: InChI=1S/C20H15ClN4/c21-19-20(25-22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H,22H2,(H,24,25)

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/C20H15ClN4/c21-19-20(25-22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H,22H2,(H,24,25), and canonical SMILES descriptor[cheminf_000007]: NNc1nc2cc(c3ccccc3)c(cc2nc1Cl)c1ccccc1, 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-30019

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 171.6 - 215.6 (°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/yqvkucoklyvzcf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H15ClN4/c21-19-20(25-22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H,22H2,(H,24,25)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/yqvkucoklyvzcf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H15ClN4/c21-19-20(25-22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H,22H2,(H,24,25)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yqvkucoklyvzcf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H15ClN4/c21-19-20(25-22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H,22H2,(H,24,25)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yqvkucoklyvzcf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H15ClN4/c21-19-20(25-22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H,22H2,(H,24,25)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/yqvkucoklyvzcf-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H15ClN4/c21-19-20(25-22)24-18-12-16(14-9-5-2-6-10-14)15(11-17(18)23-19)13-7-3-1-4-8-13/h1-12H,22H2,(H,24,25)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.15468/dl.6259fj
title: Occurrence Download

description: A dataset containing 11 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "Geometry POLYGON((-116.2 43.97,-104.79 43.97,-104.79 45.16,-116.2 45.16,-116.2 43.97))",
 "License is one of (CC0 1.0, CC-BY 4.0, CC-BY-NC 4.0)",
 "OccurrenceStatus is Present",
 "TaxonKey is Ochrophyta"
 ]
}

 The dataset includes 11 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011162-250310093411724/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/bjwwwfivlmnxkl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C58H62N4/c1-55(2,3)37-17-25-51-45(29-37)46-30-38(56(4,5)6)18-26-52(46)61(51)41-21-13-35(14-22-41)43-33-49(59)50(60)34-44(43)36-15-23-42(24-16-36)62-53-27-19-39(57(7,8)9)31-47(53)48-32-40(58(10,11)12)20-28-54(48)62/h13-34H,59-60H2,1-12H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bjwwwfivlmnxkl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C58H62N4/c1-55(2,3)37-17-25-51-45(29-37)46-30-38(56(4,5)6)18-26-52(46)61(51)41-21-13-35(14-22-41)43-33-49(59)50(60)34-44(43)36-15-23-42(24-16-36)62-53-27-19-39(57(7,8)9)31-47(53)48-32-40(58(10,11)12)20-28-54(48)62/h13-34H,59-60H2,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bjwwwfivlmnxkl-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C58H62N4/c1-55(2,3)37-17-25-51-45(29-37)46-30-38(56(4,5)6)18-26-52(46)61(51)41-21-13-35(14-22-41)43-33-49(59)50(60)34-44(43)36-15-23-42(24-16-36)62-53-27-19-39(57(7,8)9)31-47(53)48-32-40(58(10,11)12)20-28-54(48)62/h13-34H,59-60H2,1-12H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bjwwwfivlmnxkl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C58H62N4/c1-55(2,3)37-17-25-51-45(29-37)46-30-38(56(4,5)6)18-26-52(46)61(51)41-21-13-35(14-22-41)43-33-49(59)50(60)34-44(43)36-15-23-42(24-16-36)62-53-27-19-39(57(7,8)9)31-47(53)48-32-40(58(10,11)12)20-28-54(48)62/h13-34H,59-60H2,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bjwwwfivlmnxkl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C58H62N4/c1-55(2,3)37-17-25-51-45(29-37)46-30-38(56(4,5)6)18-26-52(46)61(51)41-21-13-35(14-22-41)43-33-49(59)50(60)34-44(43)36-15-23-42(24-16-36)62-53-27-19-39(57(7,8)9)31-47(53)48-32-40(58(10,11)12)20-28-54(48)62/h13-34H,59-60H2,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bjwwwfivlmnxkl-uhfffaoysa-n.1
title: 4,4''-bis(3,6-di-tert-butyl-9H-carbazol-9-yl)-[1,1':2',1''-terphenyl]-4',5'-diamine
title: InChI=1S/C58H62N4/c1-55(2,3)37-17-25-51-45(29-37)46-30-38(56(4,5)6)18-26-52(46)61(51)41-21-13-35(14-22-41)43-33-49(59)50(60)34-44(43)36-15-23-42(24-16-36)62-53-27-19-39(57(7,8)9)31-47(53)48-32-40(58(10,11)12)20-28-54(48)62/h13-34H,59-60H2,1-12H3

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/C58H62N4/c1-55(2,3)37-17-25-51-45(29-37)46-30-38(56(4,5)6)18-26-52(46)61(51)41-21-13-35(14-22-41)43-33-49(59)50(60)34-44(43)36-15-23-42(24-16-36)62-53-27-19-39(57(7,8)9)31-47(53)48-32-40(58(10,11)12)20-28-54(48)62/h13-34H,59-60H2,1-12H3, and canonical SMILES descriptor[cheminf_000007]: Nc1cc(c2ccc(cc2)n2c3ccc(cc3c3c2ccc(c3)C(C)(C)C)C(C)(C)C)c(cc1N)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(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-33219

 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)
 
 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/bjwwwfivlmnxkl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C58H62N4/c1-55(2,3)37-17-25-51-45(29-37)46-30-38(56(4,5)6)18-26-52(46)61(51)41-21-13-35(14-22-41)43-33-49(59)50(60)34-44(43)36-15-23-42(24-16-36)62-53-27-19-39(57(7,8)9)31-47(53)48-32-40(58(10,11)12)20-28-54(48)62/h13-34H,59-60H2,1-12H3

description: dataset for mass spectrometry (MS)
DOI: 10.5281/zenodo.15036191
title: Ciona tail regression_genotype_Ano5 (KH.C8.274)_video3 (part3)

description: Video that was collected using Ciona Tracker 2.0 as part of Liang et al 2025. Animals included in this video are Ano5 mutants used in CRISPR/Cas9 experiments addressing the role of Ano5 and Ano6 in Ciona sensory perception.
DOI: 10.5281/zenodo.15036192
title: Ciona tail regression_genotype_Ano5 (KH.C8.274)_video3 (part3)

description: Video that was collected using Ciona Tracker 2.0 as part of Liang et al 2025. Animals included in this video are Ano5 mutants used in CRISPR/Cas9 experiments addressing the role of Ano5 and Ano6 in Ciona sensory perception.
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0002522
title: excitation--emission matrix fluorescence spectroscopy (EEM) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for excitation--emission matrix fluorescence spectroscopy (EEM)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/rpmxskzsempebn-uhfffaoysa-n.1
title: 9,9'-((6-bromoquinoxaline-2,3-diyl)bis(4,1-phenylene))bis(3,6-di-tert-butyl-9H-carbazole)
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

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/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc2c(c1)nc(c(n2)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(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-32863

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 250.5 - 318.4 (°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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002522 | excitation--emission matrix fluorescence spectroscopy (EEM)
 
 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/rpmxskzsempebn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C60H59BrN4/c1-57(2,3)38-17-27-51-45(31-38)46-32-39(58(4,5)6)18-28-52(46)64(51)43-22-13-36(14-23-43)55-56(63-50-35-42(61)21-26-49(50)62-55)37-15-24-44(25-16-37)65-53-29-19-40(59(7,8)9)33-47(53)48-34-41(60(10,11)12)20-30-54(48)65/h13-35H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mjasyzuzgmxmqk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,8-dibromo-1H-quinoxalin-2-one)
title: InChI=1S/C8H4Br2N2O/c9-4-1-2-5(10)8-7(4)11-3-6(13)12-8/h1-3H,(H,12,13)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mjasyzuzgmxmqk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5,8-dibromo-1H-quinoxalin-2-one)
title: InChI=1S/C8H4Br2N2O/c9-4-1-2-5(10)8-7(4)11-3-6(13)12-8/h1-3H,(H,12,13)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/mjasyzuzgmxmqk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5,8-dibromo-1H-quinoxalin-2-one)
title: InChI=1S/C8H4Br2N2O/c9-4-1-2-5(10)8-7(4)11-3-6(13)12-8/h1-3H,(H,12,13)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/mjasyzuzgmxmqk-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5,8-dibromo-1H-quinoxalin-2-one)
title: InChI=1S/C8H4Br2N2O/c9-4-1-2-5(10)8-7(4)11-3-6(13)12-8/h1-3H,(H,12,13)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/mjasyzuzgmxmqk-uhfffaoysa-n.1
title: 5,8-dibromo-1H-quinoxalin-2-one
title: InChI=1S/C8H4Br2N2O/c9-4-1-2-5(10)8-7(4)11-3-6(13)12-8/h1-3H,(H,12,13)

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/C8H4Br2N2O/c9-4-1-2-5(10)8-7(4)11-3-6(13)12-8/h1-3H,(H,12,13), and canonical SMILES descriptor[cheminf_000007]: O=c1cnc2c([nH]1)c(Br)ccc2Br, and by the IUPAC name[cheminf_000107]: 5,8-dibromo-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-28141

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 209.4 - 223.0 (°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/mjasyzuzgmxmqk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,8-dibromo-1H-quinoxalin-2-one)
title: InChI=1S/C8H4Br2N2O/c9-4-1-2-5(10)8-7(4)11-3-6(13)12-8/h1-3H,(H,12,13)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/pziuaifvnynugs-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C65H68N4Si/c1-62(2,3)44-21-30-56-50(37-44)51-38-45(63(4,5)6)22-31-57(51)68(56)48-25-17-42(18-26-48)60-61(67-55-36-41(16-29-54(55)66-60)34-35-70(13,14)15)43-19-27-49(28-20-43)69-58-32-23-46(64(7,8)9)39-52(58)53-40-47(65(10,11)12)24-33-59(53)69/h16-33,36-40H,1-15H3

description: dataset for infrared absorption spectroscopy (IR)