cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/cqsngnnylibubz-uhfffaoysa-n.1
title: C20H14BF2KS2
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+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/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1, and canonical SMILES descriptor[cheminf_000007]: Fc1ccccc1[B-](c1ccccc1F)(c1cccs1)c1cccs1.[K+], 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]:
 
 CC(O)=O
 
 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-58837

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0002332 | 19F solid-state nuclear magnetic resonance spectroscopy (19F solid-state NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/cqsngnnylibubz-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/cqsngnnylibubz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cqsngnnylibubz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cqsngnnylibubz-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/cqsngnnylibubz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cqsngnnylibubz-uhfffaoysa-n/chmo0002332
title: 19F solid-state nuclear magnetic resonance spectroscopy (19F solid-state NMR) ()
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1

description: dataset for 19F solid-state nuclear magnetic resonance spectroscopy (19F solid-state NMR)
DOI: 10.14272/cqsngnnylibubz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cqsngnnylibubz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H14BF2S2.K/c22-17-9-3-1-7-15(17)21(19-11-5-13-24-19,20-12-6-14-25-20)16-8-2-4-10-18(16)23;/h1-14H;/q-1;+1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/avwrttofvzgily-uhfffaoysa-n.1
title: C38H18I4O2S9
title: InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,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/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1cc(c(s1)c1ccc(s1)c1cc(c(s1)c1ccc(s1)I)c1ccc(s1)I)c1ccc(s1)c1cc(c(s1)c1ccc(s1)I)c1ccc(s1)I, 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]:
 
 CC(O)=O
 
 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-58845

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/avwrttofvzgily-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/avwrttofvzgily-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/avwrttofvzgily-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/avwrttofvzgily-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/avwrttofvzgily-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/avwrttofvzgily-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/avwrttofvzgily-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C38H18I4O2S9/c1-44-38(43)30-16-19(20-2-3-23(45-20)28-14-17(21-6-10-31(39)47-21)36(51-28)26-8-12-33(41)49-26)35(53-30)25-5-4-24(46-25)29-15-18(22-7-11-32(40)48-22)37(52-29)27-9-13-34(42)50-27/h2-16H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hxmgawqwwgpjeo-uhfffaoysa-n.1
title: C85H44O2S21
title: InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)

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/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87), and canonical SMILES descriptor[cheminf_000007]: OC(=O)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1, 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]:
 
 CC(O)=O
 
 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-58853

 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/hxmgawqwwgpjeo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hxmgawqwwgpjeo-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hxmgawqwwgpjeo-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hxmgawqwwgpjeo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hxmgawqwwgpjeo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/hxmgawqwwgpjeo-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/hxmgawqwwgpjeo-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C85H44O2S21/c86-85(87)77-43-50(57-19-22-60(98-57)75-41-48(55-17-20-58(96-55)71-37-44(51-9-1-29-88-51)78(102-71)64-13-5-33-92-64)82(106-75)68-26-23-61(99-68)73-39-46(53-11-3-31-90-53)80(104-73)66-15-7-35-94-66)84(108-77)70-28-25-63(101-70)76-42-49(56-18-21-59(97-56)72-38-45(52-10-2-30-89-52)79(103-72)65-14-6-34-93-65)83(107-76)69-27-24-62(100-69)74-40-47(54-12-4-32-91-54)81(105-74)67-16-8-36-95-67/h1-43H,(H,86,87)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fukixzsfnfacmz-uhfffaoysa-n.1
title: 2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione
title: InChI=1S/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3

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/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCCCC(n1c2cc(sc2c2c1cc(s2)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)c1cc2c(s1)C(=O)N(C2=O)CCCCCCCC)CCCCCCCC, and by the IUPAC name[cheminf_000107]: 2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 CC(O)=O
 
 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-58861

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/fukixzsfnfacmz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione)
title: InChI=1S/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fukixzsfnfacmz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione)
title: InChI=1S/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fukixzsfnfacmz-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione)
title: InChI=1S/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fukixzsfnfacmz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione)
title: InChI=1S/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fukixzsfnfacmz-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-[7-heptadecan-9-yl-10-(5-octyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-octylthieno[2,3-c]pyrrole-4,6-dione)
title: InChI=1S/C53H73N3O4S4/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)56-40-35-44(42-33-38-46(61-42)52(59)54(50(38)57)31-27-23-19-15-11-7-3)63-48(40)49-41(56)36-45(64-49)43-34-39-47(62-43)53(60)55(51(39)58)32-28-24-20-16-12-8-4/h33-37H,5-32H2,1-4H3

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