cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.22002/m78xf-y9x22
title: pLE7_1mM_IPTG

description: These cells are highly overexpressing YFP-MreB from the pLE7 plasmid. These cells were a gift from Larry Rothfield.
description: <strong>Tilt Series Date:</strong> 2011-11-18</p>
<strong>Data Taken By:</strong> Matt Swulius</p>
<strong>Species / Specimen:</strong> Escherichia coli</p>
<strong>Strain:</strong> </p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-64.0°, 64.0°), step: 1°, constant angular increment, dosage: 200.0 eV/Å²,  defocus: -10.0 μm,  magnification: 22500x. </p>
<strong>Acquisition Software:</strong> UCSFTomo</p>
<strong>Upload Method:</strong> uploadraptor</p>
<strong>Processing Software Used:</strong> Raptor</p>
<strong>Purification / Growth Conditions / Treatment:</strong> LB 37 Degrees</p>
<strong>Sample Preparation:</strong> Induced at an OD of .2 and grew for 2 hours (~OD of .8)</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/mst2011-11-18-13/rawdata/</p>20111118_ple7_1mMiptg0021.mrc,  Tilt Series (Pixel Size 0.95 nm), 1.1 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/mst2011-11-18-13/rawdata/20111118_ple7_1mMiptg0021.mrc"
        > <i class="download icon"></i> Download </a></p>

        20111118_ple7_1mMiptg0021_full.rec,  Reconstruction (Pixel Size 1.9 nm), 1.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/mst2011-11-18-13/3dimage_15787/20111118_ple7_1mMiptg0021_full.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/jbcf9-4k135
title: C65_HuvecspNL24h_11122012

description: Whole cells were grown on Au finder grids and infected with pNLGFP. Sample frozen 24h post infection
description: <strong>Tilt Series Date:</strong> 2011-11-13</p>
<strong>Data Taken By:</strong> Cora Woodward</p>
<strong>Species / Specimen:</strong> HUVECs</p>
<strong>Strain:</strong> </p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: 1.0°, constant angular increment, dosage: 150.0 eV/Å²,  defocus: None μm,  magnification: 22500x. </p>
<strong>Acquisition Software:</strong> UCSFTomo</p>
<strong>Upload Method:</strong> pipeline</p>
<strong>Processing Software Used:</strong> UCSFTomo</p>
<strong>Collaborators and Roles:</strong> pNLGFP proviral construct provided by Irvin Chen UCLA</p>
<strong>Sample Preparation:</strong> manual blotting</p>
description: Files available via S3 at ttps://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/cwl2011-11-13-11/rawdata/</p>12nov10_C65_HuvecspNL24h_AT4BT1_0011.mrc,  Tilt Series (Pixel Size 0.45 nm), 3.4 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/cwl2011-11-13-11/rawdata/12nov10_C65_HuvecspNL24h_AT4BT1_0011.mrc"
        > <i class="download icon"></i> Download </a></p>

        12nov10_C65_HuvecspNL24h_AT4BT1_0011_full.rec,  Reconstruction (Pixel Size 1.8 nm), 530.0 MB  
        
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DOI: 10.22002/9he4a-mcm50
title: MP C1 27.5KX

description: Mycoplasma pneumonia C1 mutant
description: <strong>Tilt Series Date:</strong> 2010-01-01</p>
<strong>Data Taken By:</strong> Jian Shi</p>
<strong>Species / Specimen:</strong> Mycoplasma pneumoniae</p>
<strong>Strain:</strong> None</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: 1°, constant angular increment, dosage: 150.0 eV/Å²,  defocus: -12.0 μm,  magnification: 0x. </p>
<strong>Acquisition Software:</strong> Leginon</p>
<strong>Upload Method:</strong> rundir</p>
<strong>Processing Software Used:</strong> raptor</p>
<strong>Collaborators and Roles:</strong> data collected by Jian; processed by Jian</p>
<strong>Sample Preparation:</strong> QF grid, 10nm gold, 100% humidity...</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2010-01-01-11/rawdata/</p>10jan01b_B945b_013.mrc,  Tilt Series (Pixel Size 0.774 nm), 1.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2010-01-01-11/rawdata/10jan01b_B945b_013.mrc"
        > <i class="download icon"></i> Download </a></p>

        10jan01b_B945b_013_full.rec,  Reconstruction (Pixel Size 1.548 nm), 419.4 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/jsa2010-01-01-11/3dimage_16427/10jan01b_B945b_013_full.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/kqsa7-ywq06
title: Vibrio cholerae

description: 11apr16a_
description: <strong>Tilt Series Date:</strong> 2011-04-16</p>
<strong>Data Taken By:</strong> Martin Pilhofer</p>
<strong>Species / Specimen:</strong> Vibrio cholerae</p>
<strong>Strain:</strong> 2740-80</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (0.0°, 0.0°), step: °, constant angular increment, dosage: 0.0 eV/Å²,  defocus: 0.0 μm,  magnification: 0x. </p>
<strong>Acquisition Software:</strong> UCSF Tomo</p>
<strong>Upload Method:</strong> rundir</p>
<strong>Processing Software Used:</strong> </p>
<strong>Collaborators and Roles:</strong> Mekalanos</p>
  mpa2011-04-16-21_slicer6600.jpg: Pilli
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/mpa2011-04-16-21/rawdata/</p>11apr16a_VC9_027.mrc,  Tilt Series (Pixel Size 0.0 nm), 1.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/mpa2011-04-16-21/rawdata/11apr16a_VC9_027.mrc"
        > <i class="download icon"></i> Download </a></p>

        11apr16a_VC9_027_full.rec,  Reconstruction (Pixel Size 0.0 nm), 1.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/mpa2011-04-16-21/3dimage_34790/11apr16a_VC9_027_full.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/0hp7h-v6r40
title: C65_HuvecspNL24h_11122012

description: Whole cells were grown on Au finder grids and infected with pNLGFP. Sample frozen 24h post infection
description: <strong>Tilt Series Date:</strong> 2011-11-12</p>
<strong>Data Taken By:</strong> Cora Woodward</p>
<strong>Species / Specimen:</strong> HUVECs</p>
<strong>Strain:</strong> </p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: 1.0°, constant angular increment, dosage: 150.0 eV/Å²,  defocus: None μm,  magnification: 22500x. </p>
<strong>Acquisition Software:</strong> UCSFTomo</p>
<strong>Upload Method:</strong> pipeline</p>
<strong>Processing Software Used:</strong> UCSFTomo</p>
<strong>Collaborators and Roles:</strong> pNLGFP proviral construct provided by Irvin Chen UCLA</p>
<strong>Sample Preparation:</strong> manual blotting</p>
description: Files available via S3 at ttps://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/cwl2011-11-12-8/rawdata/</p>12nov10_C65_HuvecspNL24h_AT1BT2_0008.mrc,  Tilt Series (Pixel Size 0.45 nm), 3.4 GB  
        
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        > <i class="download icon"></i> Download </a></p>

        12nov10_C65_HuvecspNL24h_AT1BT2_0008_full.rec,  Reconstruction (Pixel Size 1.8 nm), 530.0 MB  
        
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        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/3ewaa-vks50
title: sporulating Alongum purified sacculi

description: Alongum purified sacculi
description: <strong>Tilt Series Date:</strong> 2010-12-17</p>
<strong>Data Taken By:</strong> Elitza Tocheva</p>
<strong>Species / Specimen:</strong> Acetonema longum</p>
<strong>Strain:</strong> None</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: 1°, constant angular increment, dosage: 200.0 eV/Å²,  defocus: -10.0 μm,  magnification: 22500x. </p>
<strong>Acquisition Software:</strong> Leginon</p>
<strong>Upload Method:</strong> uploadraptor</p>
<strong>Processing Software Used:</strong> Raptor</p>
<strong>Purification / Growth Conditions / Treatment:</strong> sporulation medium</p>
<strong>Sample Preparation:</strong> quantifoil grid R2/2, 20nm gold, 100% humidity</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2010-12-17-13/rawdata/</p>10dec17a_pos2_006.mrc,  Tilt Series (Pixel Size 0.95 nm), 662.7 MB  
        
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        6_full.rec,  Reconstruction (Pixel Size 1.9 nm), 323.0 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2010-12-17-13/3dimage_25935/6_full.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/qfa5r-m9g75
title: CB15N, 10mM Galactose,high salt

description: Raw data files of CB15N, 10mM Galactose,high salt
description: <strong>Tilt Series Date:</strong> 2009-10-08</p>
<strong>Data Taken By:</strong> Ariane Briegel</p>
<strong>Species / Specimen:</strong> Caulobacter crescentus</p>
<strong>Strain:</strong> NA1000</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: °, constant angular increment, dosage: 200.0 eV/Å²,  defocus: -12.0 μm,  magnification: 27500x. </p>
<strong>Acquisition Software:</strong> Leginon</p>
<strong>Upload Method:</strong> webload</p>
<strong>Processing Software Used:</strong> IMOD</p>
<strong>Purification / Growth Conditions / Treatment:</strong> synchronized in 20x M2 salts, 10mM Galactose</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/aba2009-10-08-21/rawdata/</p>09oct08b_CB15NGalactose_031.st,  Tilt Series (Pixel Size 0.774 nm), 1.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/aba2009-10-08-21/rawdata/09oct08b_CB15NGalactose_031.st"
        > <i class="download icon"></i> Download </a></p>

        09oct08b_CB15NGalactose_031.rec,  Reconstruction (Pixel Size 1.548 nm), 139.5 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/aba2009-10-08-21/3dimage_8916/09oct08b_CB15NGalactose_031.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.14272/aqcbnucxbucinr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline)
title: InChI=1S/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/aqcbnucxbucinr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline)
title: InChI=1S/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aqcbnucxbucinr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline)
title: InChI=1S/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aqcbnucxbucinr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline)
title: InChI=1S/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/aqcbnucxbucinr-uhfffaoysa-n/chmo0000736
title: electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS) (N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline)
title: InChI=1S/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,1H3

description: dataset for electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)
DOI: 10.14272/aqcbnucxbucinr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline)
title: InChI=1S/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/aqcbnucxbucinr-uhfffaoysa-n.1
title: (4-methoxyphenyl)-bis(4-thieno[3,2-b]thiophen-5-ylphenyl)amine
title: InChI=1S/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,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/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)c1cc2c(s1)ccs2)c1ccc(cc1)c1cc2c(s1)ccs2, and by the IUPAC name[cheminf_000107]: N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline.
 
 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-47091

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 199.0 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000736 | electrospray ionisation time-of-flight mass spectrometry (ESI TOF 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/aqcbnucxbucinr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N-(4-methoxyphenyl)-4-thieno[3,2-b]thiophen-5-yl-N-(4-thieno[3,2-b]thiophen-5-ylphenyl)aniline)
title: InChI=1S/C31H21NOS4/c1-33-25-12-10-24(11-13-25)32(22-6-2-20(3-7-22)28-18-30-26(36-28)14-16-34-30)23-8-4-21(5-9-23)29-19-31-27(37-29)15-17-35-31/h2-19H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cpwlytqjhpssfq-uhfffaoysa-n/bfo0000015
title: process ()
title: InChI=1S/C51H35NOS4/c1-3-35-28-33-4-5-34-7-9-37(11-10-36(35)8-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h1,6-9,12-15,17-24,26-32H,4-5,10-11H2,2H3

description: dataset for process
DOI: 10.14272/cpwlytqjhpssfq-uhfffaoysa-n.1
title: InChI=1S/C51H35NOS4/c1-3-35-28-33-4-5-34-7-9-37(11-10-36(35)8-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h1,6-9,12-15,17-24,26-32H,4-5,10-11H2,2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367], while the molecule[CHEBI_25367] is only part of the composition and does not describe the chemical entity[CHEBI_24431] sufficiently.
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C51H35NOS4/c1-3-35-28-33-4-5-34-7-9-37(11-10-36(35)8-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h1,6-9,12-15,17-24,26-32H,4-5,10-11H2,2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)c1cc2c(s1)ccs2)c1ccc(cc1)c1cc2c(s1)cc(s2)C#Cc1cc2CCc3ccc(CCc1cc2)c(c3)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-47153

 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]:
 
 BFO:0000015 | process
 
 CHMO:0001011 | gel filtration chromatography (GPC)
 
 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/cpwlytqjhpssfq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C51H35NOS4/c1-3-35-28-33-4-5-34-7-9-37(11-10-36(35)8-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h1,6-9,12-15,17-24,26-32H,4-5,10-11H2,2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/cpwlytqjhpssfq-uhfffaoysa-n/chmo0001011
title: gel filtration chromatography (GPC) ()
title: InChI=1S/C51H35NOS4/c1-3-35-28-33-4-5-34-7-9-37(11-10-36(35)8-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h1,6-9,12-15,17-24,26-32H,4-5,10-11H2,2H3

description: dataset for gel filtration chromatography (GPC)
DOI: 10.14272/nburkrwkhctqft-pclikhopsa-n.1
title: C51H39NOS4
title: InChI=1S/C51H39NOS4/c1-3-35-28-33-4-8-36(35)9-5-34-7-11-37(10-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h3-4,7-8,11-32H,1,5-6,9-10H2,2H3/b25-16+

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367], while the molecule[CHEBI_25367] is only part of the composition and does not describe the chemical entity[CHEBI_24431] sufficiently.
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C51H39NOS4/c1-3-35-28-33-4-8-36(35)9-5-34-7-11-37(10-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h3-4,7-8,11-32H,1,5-6,9-10H2,2H3/b25-16+, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)c1cc2c(s1)ccs2)c1ccc(cc1)c1cc2c(s1)cc(s2)/C=C/c1cc2ccc1CCc1ccc(CC2)c(c1)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-47133

 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]:
 
 BFO:0000015 | process
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001011 | gel filtration chromatography (GPC)
 
 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/nburkrwkhctqft-pclikhopsa-n/bfo0000015
title: process ()
title: InChI=1S/C51H39NOS4/c1-3-35-28-33-4-8-36(35)9-5-34-7-11-37(10-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h3-4,7-8,11-32H,1,5-6,9-10H2,2H3/b25-16+

description: dataset for process
DOI: 10.14272/nburkrwkhctqft-pclikhopsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C51H39NOS4/c1-3-35-28-33-4-8-36(35)9-5-34-7-11-37(10-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h3-4,7-8,11-32H,1,5-6,9-10H2,2H3/b25-16+

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/nburkrwkhctqft-pclikhopsa-n/chmo0001011
title: gel filtration chromatography (GPC) ()
title: InChI=1S/C51H39NOS4/c1-3-35-28-33-4-8-36(35)9-5-34-7-11-37(10-6-33)40(29-34)16-25-45-30-50-51(55-45)32-48(57-50)39-14-19-42(20-15-39)52(43-21-23-44(53-2)24-22-43)41-17-12-38(13-18-41)47-31-49-46(56-47)26-27-54-49/h3-4,7-8,11-32H,1,5-6,9-10H2,2H3/b25-16+

description: dataset for gel filtration chromatography (GPC)