cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ylgnuzyllnkcpd-uhfffaoysa-n.1
title: 5-bromo-6-nitroisoindole-1,3-dione
title: InChI=1S/C8H3BrN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

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/C8H3BrN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13), and canonical SMILES descriptor[cheminf_000007]: O=C1NC(=O)c2c1cc([N+](=O)[O-])c(c2)Br, and by the IUPAC name[cheminf_000107]: 5-bromo-6-nitroisoindole-1,3-dione.
 
 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-29077

 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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000156 | X-ray diffraction (XRD)
 
 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/ylgnuzyllnkcpd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5-bromo-6-nitroisoindole-1,3-dione)
title: InChI=1S/C8H3BrN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ylgnuzyllnkcpd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-bromo-6-nitroisoindole-1,3-dione)
title: InChI=1S/C8H3BrN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pmtbsnynwznybp-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/pmtbsnynwznybp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/pmtbsnynwznybp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/pmtbsnynwznybp-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.5281/zenodo.14983034
title: University of Leicester IASI Atmospheric Carbonyl Sulfide (OCS) - Version 1 [2018, MetOp-A & B, water only]

description: This satellite product consists of total column OCS for the year 2018 over water from MetOp-A and MetOp-B measurement spectra. Considered Version 1, these data will be expanded on temporally and to include land in future versions. Further, an expansion on the available variables will be made available later in 2025 via the CEDA archive. This release is to accompany a publication in ACP.

The outputs of our retrieval include total column OCS and associated error, as well as Skin temperature and associated error.

We also include a range of geomtry parameters, relevant to the individual pixel and auxiliary parameter outputs from the retrieval process, such as Chi2, degrees of freedom, and various flags.

Total number of pixels in the entire dataset is approximately 160 million.
DOI: 10.5281/zenodo.14983035
title: University of Leicester IASI Atmospheric Carbonyl Sulfide (OCS) - Version 1 [2018, MetOp-A & B, water only]

description: This satellite product consists of total column OCS for the year 2018 over water from MetOp-A and MetOp-B measurement spectra. Considered Version 1, these data will be expanded on temporally and to include land in future versions. Further, an expansion on the available variables will be made available later in 2025 via the CEDA archive. This release is to accompany a publication in ACP.

The outputs of our retrieval include total column OCS and associated error, as well as Skin temperature and associated error.

We also include a range of geomtry parameters, relevant to the individual pixel and auxiliary parameter outputs from the retrieval process, such as Chi2, degrees of freedom, and various flags.

Total number of pixels in the entire dataset is approximately 160 million.
DOI: 10.14272/pmtbsnynwznybp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pmtbsnynwznybp-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/pmtbsnynwznybp-uhfffaoysa-n.1
title: C68H32F24N8O4Zn
title: InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2

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/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2, and canonical SMILES descriptor[cheminf_000007]: COc1cc2C3=N/C(=N\c4c5c(ccc(c5c5n4[Zn]n4/c(=N\3)/c3c(ccc(c3/c/4=N/C3=N/C(=N\5)/c4c3cc(OC)c(c4)OC)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)/c2cc1OC, 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-29167

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/pmtbsnynwznybp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C68H32F24N8O4.Zn/c1-101-45-21-41-42(22-46(45)102-2)54-93-53(41)95-57-49-37(25-9-29(61(69,70)71)17-30(10-25)62(72,73)74)5-6-38(26-11-31(63(75,76)77)18-32(12-26)64(78,79)80)50(49)59(99-57)97-55-43-23-47(103-3)48(104-4)24-44(43)56(94-55)98-60-52-40(28-15-35(67(87,88)89)20-36(16-28)68(90,91)92)8-7-39(51(52)58(96-54)100-60)27-13-33(65(81,82)83)19-34(14-27)66(84,85)86;/h5-24H,1-4H3;/q-2;+2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bnjundlzpdyjhs-uhfffaoysa-n.1
title: 4-bromo-5-nitrobenzene-1,2-dicarboxamide
title: InChI=1S/C8H6BrN3O4/c9-5-1-3(7(10)13)4(8(11)14)2-6(5)12(15)16/h1-2H,(H2,10,13)(H2,11,14)

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/C8H6BrN3O4/c9-5-1-3(7(10)13)4(8(11)14)2-6(5)12(15)16/h1-2H,(H2,10,13)(H2,11,14), and canonical SMILES descriptor[cheminf_000007]: NC(=O)c1cc([N+](=O)[O-])c(cc1C(=O)N)Br, and by the IUPAC name[cheminf_000107]: 4-bromo-5-nitrobenzene-1,2-dicarboxamide.
 
 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-28994

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 214.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/bnjundlzpdyjhs-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-bromo-5-nitrobenzene-1,2-dicarboxamide)
title: InChI=1S/C8H6BrN3O4/c9-5-1-3(7(10)13)4(8(11)14)2-6(5)12(15)16/h1-2H,(H2,10,13)(H2,11,14)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/bnjundlzpdyjhs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-bromo-5-nitrobenzene-1,2-dicarboxamide)
title: InChI=1S/C8H6BrN3O4/c9-5-1-3(7(10)13)4(8(11)14)2-6(5)12(15)16/h1-2H,(H2,10,13)(H2,11,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bnjundlzpdyjhs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-bromo-5-nitrobenzene-1,2-dicarboxamide)
title: InChI=1S/C8H6BrN3O4/c9-5-1-3(7(10)13)4(8(11)14)2-6(5)12(15)16/h1-2H,(H2,10,13)(H2,11,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bnjundlzpdyjhs-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-bromo-5-nitrobenzene-1,2-dicarboxamide)
title: InChI=1S/C8H6BrN3O4/c9-5-1-3(7(10)13)4(8(11)14)2-6(5)12(15)16/h1-2H,(H2,10,13)(H2,11,14)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/bnjundlzpdyjhs-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-bromo-5-nitrobenzene-1,2-dicarboxamide)
title: InChI=1S/C8H6BrN3O4/c9-5-1-3(7(10)13)4(8(11)14)2-6(5)12(15)16/h1-2H,(H2,10,13)(H2,11,14)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cfkzskbexbrrkd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C36H44N2/c1-33(2,3)25-15-23(16-26(19-25)34(4,5)6)29-13-14-30(32(22-38)31(29)21-37)24-17-27(35(7,8)9)20-28(18-24)36(10,11)12/h13-20H,1-12H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/cfkzskbexbrrkd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C36H44N2/c1-33(2,3)25-15-23(16-26(19-25)34(4,5)6)29-13-14-30(32(22-38)31(29)21-37)24-17-27(35(7,8)9)20-28(18-24)36(10,11)12/h13-20H,1-12H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/cfkzskbexbrrkd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C36H44N2/c1-33(2,3)25-15-23(16-26(19-25)34(4,5)6)29-13-14-30(32(22-38)31(29)21-37)24-17-27(35(7,8)9)20-28(18-24)36(10,11)12/h13-20H,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cfkzskbexbrrkd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C36H44N2/c1-33(2,3)25-15-23(16-26(19-25)34(4,5)6)29-13-14-30(32(22-38)31(29)21-37)24-17-27(35(7,8)9)20-28(18-24)36(10,11)12/h13-20H,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cfkzskbexbrrkd-uhfffaoysa-n.1
title: 3,6-bis[3,5-bis(tertbutyl)phenyl]benzene-1,2-dicarbonitrile
title: InChI=1S/C36H44N2/c1-33(2,3)25-15-23(16-26(19-25)34(4,5)6)29-13-14-30(32(22-38)31(29)21-37)24-17-27(35(7,8)9)20-28(18-24)36(10,11)12/h13-20H,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/C36H44N2/c1-33(2,3)25-15-23(16-26(19-25)34(4,5)6)29-13-14-30(32(22-38)31(29)21-37)24-17-27(35(7,8)9)20-28(18-24)36(10,11)12/h13-20H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1c(C#N)c(ccc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)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-27864

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 190.3 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/cfkzskbexbrrkd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C36H44N2/c1-33(2,3)25-15-23(16-26(19-25)34(4,5)6)29-13-14-30(32(22-38)31(29)21-37)24-17-27(35(7,8)9)20-28(18-24)36(10,11)12/h13-20H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000470.2
title: mass spectrometry (MS) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ttxgkcvkgxhpri-uhfffaoysa-n.3
title: 4,5-dibromobenzene-1,2-diamine
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

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/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2, and canonical SMILES descriptor[cheminf_000007]: Nc1cc(Br)c(cc1N)Br, and by the IUPAC name[cheminf_000107]: 4,5-dibromobenzene-1,2-diamine.
 
 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-27743

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 156.2 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/ttxgkcvkgxhpri-uhfffaoysa-n/chmo0000630.2
title: infrared absorption spectroscopy (IR) (4,5-dibromobenzene-1,2-diamine)
title: InChI=1S/C6H6Br2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.15468/dl.swdtgj
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Italy",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is one of (Festuca violacea subsp. macrathera (Hack. ex Beck) Markgr.-Dann., Festuca macrathera (Hack. ex Beck) Pignatti & Markgr.-Dann., Festuca violacea subsp. italica Foggi, Gr.Rossi & Signorini)",
 "Year 1960-2025"
 ]
}

 The dataset includes 20 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007896-250227182400228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/dxibaqpvffvwmb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H16N4O2/c1-3-8-24-18-10-16(12-22)15(11-21)9-17(18)23-19(24)13-4-6-14(7-5-13)20(25)26-2/h4-7,9-10H,3,8H2,1-2H3

description: dataset for mass spectrometry (MS)