cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fukixzsfnfacmz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H 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 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fukixzsfnfacmz-uhfffaoysa-n/chmo0000596
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/oqpkpubollrdpv-uhfffaoysa-n.1
title: C20H14BCl2KS2
title: InChI=1S/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/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/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/h1-14H;/q-1;+1, and canonical SMILES descriptor[cheminf_000007]: Clc1cccc(c1)[B-](c1cccs1)(c1cccs1)c1cccc(c1)Cl.[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-58869

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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)
 
 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/oqpkpubollrdpv-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/h1-14H;/q-1;+1

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/oqpkpubollrdpv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/h1-14H;/q-1;+1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/oqpkpubollrdpv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/h1-14H;/q-1;+1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oqpkpubollrdpv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/h1-14H;/q-1;+1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/oqpkpubollrdpv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/h1-14H;/q-1;+1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/oqpkpubollrdpv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/h1-14H;/q-1;+1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oqpkpubollrdpv-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C20H14BCl2S2.K/c22-17-7-1-5-15(13-17)21(19-9-3-11-24-19,20-10-4-12-25-20)16-6-2-8-18(23)14-16;/h1-14H;/q-1;+1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.15468/dl.t242pj
title: Occurrence Download

description: A dataset containing 229 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((107.06932 -8.00180,110.56342 -8.00180,110.56342 -6.60476,107.06932 -6.60476,107.06932 -8.00180))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Nisaetus bartelsi"
 ]
}

 The dataset includes 229 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046515-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/dggmkofhaxdtdg-uhfffaoysa-n.1
title: C72H60N2O12
title: InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3

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/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3, and canonical SMILES descriptor[cheminf_000007]: Oc1ccc(cc1)OC1=CC2C(=O)N(c3c(cccc3C(C)C)C(C)C)C(=O)c3c2c2c1c1C(=CC4c5c1c(c2c(c3)Oc1ccc(cc1)O)c(Oc1ccc(cc1)O)cc5C(=O)N(C4=O)c1c(cccc1C(C)C)C(C)C)Oc1ccc(cc1)O, 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-58877

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/dggmkofhaxdtdg-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/dggmkofhaxdtdg-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/dggmkofhaxdtdg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dggmkofhaxdtdg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dggmkofhaxdtdg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/dggmkofhaxdtdg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dggmkofhaxdtdg-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C72H60N2O12/c1-35(2)47-11-9-12-48(36(3)4)67(47)73-69(79)51-31-55(83-43-23-15-39(75)16-24-43)61-63-57(85-45-27-19-41(77)20-28-45)33-53-60-54(72(82)74(71(53)81)68-49(37(5)6)13-10-14-50(68)38(7)8)34-58(86-46-29-21-42(78)22-30-46)64(66(60)63)62-56(84-44-25-17-40(76)18-26-44)32-52(70(73)80)59(51)65(61)62/h9-38,51,53,75-78H,1-8H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/iuhmcmoapixmpk-uhfffaoysa-n.1
title: C80H38S18
title: InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H

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/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)c1sc(cc1c1cccs1)C#Cc1ccc(s1)c1cc(sc1c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1)c1sc(c(c1)c1ccc(s1)C#Cc1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)C#Cc1sc(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-58885

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/iuhmcmoapixmpk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/iuhmcmoapixmpk-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/iuhmcmoapixmpk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/iuhmcmoapixmpk-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/iuhmcmoapixmpk-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/iuhmcmoapixmpk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/iuhmcmoapixmpk-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C80H38S18/c1-9-61(81-33-1)55-41-51(93-75(55)67-13-5-37-85-67)21-17-47-25-29-65(89-47)59-45-73(97-79(59)71-31-27-49(91-71)19-23-53-43-57(63-11-3-35-83-63)77(95-53)69-15-7-39-87-69)74-46-60(66-30-26-48(90-66)18-22-52-42-56(62-10-2-34-82-62)76(94-52)68-14-6-38-86-68)80(98-74)72-32-28-50(92-72)20-24-54-44-58(64-12-4-36-84-64)78(96-54)70-16-8-40-88-70/h1-16,25-46H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.21227/12xq-3n79
title: "Social Dataset for Information Diffusion Prediction"

description: "The dataset in `.\/data` contains the Twitter, Weibo, Zhihu and Douban datasets that we used in the experiments for evaluation."
DOI: 10.14272/ozpddcvcnnsfqr-uhfffaoysa-n.1
title: C53H55NS9Si4
title: InChI=1S/C53H55NS9Si4/c1-64(2,3)47-21-17-37(57-47)34-30-45(62-52(34)42-19-23-49(59-42)66(7,8)9)39-14-13-36(55-39)33-29-44(32-25-27-54-28-26-32)61-51(33)41-16-15-40(56-41)46-31-35(38-18-22-48(58-38)65(4,5)6)53(63-46)43-20-24-50(60-43)67(10,11)12/h13-31H,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/C53H55NS9Si4/c1-64(2,3)47-21-17-37(57-47)34-30-45(62-52(34)42-19-23-49(59-42)66(7,8)9)39-14-13-36(55-39)33-29-44(32-25-27-54-28-26-32)61-51(33)41-16-15-40(56-41)46-31-35(38-18-22-48(58-38)65(4,5)6)53(63-46)43-20-24-50(60-43)67(10,11)12/h13-31H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: C[Si](c1ccc(s1)c1sc(cc1c1ccc(s1)[Si](C)(C)C)c1ccc(s1)c1cc(sc1c1ccc(s1)c1sc(c(c1)c1ccc(s1)[Si](C)(C)C)c1ccc(s1)[Si](C)(C)C)c1ccncc1)(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]:
 
 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-58893

 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: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: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)
 
 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/ozpddcvcnnsfqr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C53H55NS9Si4/c1-64(2,3)47-21-17-37(57-47)34-30-45(62-52(34)42-19-23-49(59-42)66(7,8)9)39-14-13-36(55-39)33-29-44(32-25-27-54-28-26-32)61-51(33)41-16-15-40(56-41)46-31-35(38-18-22-48(58-38)65(4,5)6)53(63-46)43-20-24-50(60-43)67(10,11)12/h13-31H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ozpddcvcnnsfqr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C53H55NS9Si4/c1-64(2,3)47-21-17-37(57-47)34-30-45(62-52(34)42-19-23-49(59-42)66(7,8)9)39-14-13-36(55-39)33-29-44(32-25-27-54-28-26-32)61-51(33)41-16-15-40(56-41)46-31-35(38-18-22-48(58-38)65(4,5)6)53(63-46)43-20-24-50(60-43)67(10,11)12/h13-31H,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)