cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n.1
title: methyl 4-(1-(4-cyano-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

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/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1nnn(c1)c1n[nH]cc1C#N, 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-22860

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 200.4 - 241.9 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.5281/zenodo.10649626
title: LCDM_3x2pt
DOI: 10.5281/zenodo.10649627
title: LCDM_3x2pt
DOI: 10.6084/m9.figshare.20145659.v1
title: Additional file 13 of CircRNAs in Xiang pig ovaries among diestrus and estrus stages

description: Additional file 13. Table S13. Interaction of DEC-miRNA-DEG associated with reproduction pathways.
DOI: 10.6084/m9.figshare.8093342
title: Additional file 3: of An extracted tetraploid wheat harbouring the BBAA component of common wheat shows anomalous shikimate and sucrose metabolism

description: Table S1. Differences in growth and biochemical traits among ETW, its common wheat donor (line TAA10, genome BBAADD), Ae. tauschii (line TQ18), an extant tetraploid wheat line (line ALTAR81, genome BBAA), and a resynthesized allohexaploid wheat (XX329, genome BBAADD) obtained by crossing ETW (maternal parent) and TQ18 (paternal parent). E: transpiration rate, GDH: glutamate dehydrogenase, gs: stomatal conductance, GO: glycolate oxidase, GS: glutamine synthetase, NR: nitrate reductase, PN: net photosynthetic rate. (XLSX 19 kb)
DOI: 10.6084/m9.figshare.8093342.v1
title: Additional file 3: of An extracted tetraploid wheat harbouring the BBAA component of common wheat shows anomalous shikimate and sucrose metabolism

description: Table S1. Differences in growth and biochemical traits among ETW, its common wheat donor (line TAA10, genome BBAADD), Ae. tauschii (line TQ18), an extant tetraploid wheat line (line ALTAR81, genome BBAA), and a resynthesized allohexaploid wheat (XX329, genome BBAADD) obtained by crossing ETW (maternal parent) and TQ18 (paternal parent). E: transpiration rate, GDH: glutamate dehydrogenase, gs: stomatal conductance, GO: glycolate oxidase, GS: glutamine synthetase, NR: nitrate reductase, PN: net photosynthetic rate. (XLSX 19 kb)
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 14.31 (br, s, 1H), 9.37 (s, 1H), 8.87 (s, 1H), 8.16 (d, J = 8.4 Hz, 2H), 8.07 (d, J = 8.3 Hz, 2H), 3.88 (s, 3H).
DOI: 10.6084/m9.figshare.20145665.v1
title: Additional file 15 of CircRNAs in Xiang pig ovaries among diestrus and estrus stages

description: Additional file 15. Table S15. The information of verified 7 circRNAs.
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.22630755.v1
title: Identification and mechanistic exploration of structural and conformational dynamics of NF-kB inhibitors: rationale insights from <i>in silico</i> and <i>in vitro</i> studies

description: Increased expression of target genes that code for proinflammatory chemical mediators results from a series of intracellular cascades triggered by activation of dysregulated NF-κB signaling pathway. Dysfunctional NF-kB signaling amplifies and perpetuates autoimmune responses in inflammatory diseases, including psoriasis. This study aimed to identify therapeutically relevant NF-kB inhibitors and elucidate the mechanistic aspects behind NF-kB inhibition. After virtual screening and molecular docking, five hit NF-kB inhibitors opted, and their therapeutic efficacy was examined using cell-based assays in TNF-α stimulated human keratinocyte cells. To investigate the conformational changes of target protein and inhibitor-protein interaction mechanisms, molecular dynamics (MD) simulations, binding free energy calculations together with principal component (PC) analysis, dynamics cross-correlation matrix analysis (DCCM), free energy landscape (FEL) analysis and quantum mechanical calculations were carried out. Among identified NF-kB inhibitors, myricetin and hesperidin significantly scavenged intracellular ROS and inhibited NF-kB activation. Analysis of the MD simulation trajectories of ligand–protein complexes revealed that myricetin and hesperidin formed energetically stabilized complexes with the target protein and were able to lock NF-kB in a closed conformation. Myricetin and hesperidin binding to the target protein significantly impacted conformational changes and internal dynamics of amino acid residues in protein domains. Tyr57, Glu60, Lys144 and Asp239 residues majorly contributed to locking the NF-kB in a closed conformation. The combinatorial approach employing <i>in silico</i> tools integrated with cell-based approaches substantiated the binding mechanism and NF-kB active site inhibition by the lead molecule myricetin, which can be explored as a viable antipsoriatic drug candidate associated with dysregulated NF-kB. Communicated by Ramaswamy H. Sarma
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.7654361
title: Additional file 2: of Comparison of splenocyte microRNA expression profiles of pigs during acute and chronic toxoplasmosis

description: Table S2. DEMs between SI-10 and SC-10 samples. (XLSX 14 kb)
DOI: 10.6084/m9.figshare.8092760.v1
title: Prophylactic central neck dissection and local recurrence in papillary thyroid microcarcinoma: a meta-analysis,

description: Abstract Introduction: For papillary thyroid microcarcinoma patients, the reported incidence of lymph node metastasis is as high as 40%, and these occur mainly in the central compartment of the neck. Because these metastases are difficult to detect using ultrasonography preoperatively, some authors advocate routine central neck dissection in papillary thyroid microcarcinoma patients at the time of initial thyroidectomy. Objective: To evaluate whether prophylactic central neck dissection can decrease the local recurrence rate of papillary thyroid microcarcinoma after thyroidectomy. Methods: The publicly available literature published from January 1990 to December 2017 concerning thyroidectomy plus prophylactic central neck dissection versus thyroidectomy for papillary thyroid microcarcinoma was retrieved by searching the national and international online databases. A meta-analysis was performed after the data extraction process. Results: Four studies were finally included with a total of 727 patients, of whom, 366 cases underwent thyroidectomy plus prophylactic central neck dissection and 361 cases received thyroidectomy only. As shown by the meta-analysis results, the recurrence rates in cases of thyroidectomy plus prophylactic central neck dissection were approximately 1.91% and were significantly lower than those with thyroidectomy only (OR = 0.24, 95% CI [0.10, 0.56], p = 0.0009). Conclusion: For patients with papillary thyroid microcarcinoma, thyroidectomy plus prophylactic central neck dissection is a safe and efficient procedure and it results in lower recurrence rate. Since the evidences are of low quality (non-randomized studies), further randomized trials are needed.
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 295 (33) [M]+1, 289 (12), 219 (11), 191 (12), 159 (12), 154 (100), 147 (17), 137 (63), 136 (76), 131 (13), 128 (11), 124 (10), 119 (15), 115 (14), 107 (27), 95 (10), 91 (32). The higher masses are impurities from the device.HRMS–FAB (C14H11O2N6) (m/z): [M + H]+ Calcd 295.0938; Found 295.0937.
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3112 (w), 3080 (w), 3024 (w), 2945 (w), 2912 (w), 2897 (w), 2849 (w), 2798 (w), 2706 (w), 2664 (w), 2649 (w), 2234 (m), 1711 (vs), 1615 (w), 1560 (w), 1543 (vs), 1516 (w), 1490 (w), 1439 (m), 1421 (w), 1405 (w), 1312 (w), 1279 (vs), 1237 (s), 1215 (m), 1194 (m), 1173 (m), 1113 (s), 1089 (m), 1040 (s), 1020 (vs), 994 (vs), 963 (s), 931 (s), 856 (vs), 824 (vs), 773 (vs), 720 (m), 710 (s), 700 (vs), 657 (w), 629 (m), 613 (w), 595 (m), 507 (s), 476 (w), 453 (w) cm–1.
DOI: 10.14272/fxiyglhlkloxqb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H10N6O2/c1-22-14(21)10-4-2-9(3-5-10)12-8-20(19-17-12)13-11(6-15)7-16-18-13/h2-5,7-8H,1H3,(H,16,18)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 165.8 (Cq), 146.0 (Cq), 145.7 (Cq), 138.5 (CH), 134.1 (Cq), 129.9 (CH, 2C), 129.3 (Cq), 125.8 (CH, 2C), 121.1 (CH), 112.4 (Cq), 83.7 (Cq), 52.2 (CH3).
DOI: 10.6084/m9.figshare.20145647
title: Additional file 10 of CircRNAs in Xiang pig ovaries among diestrus and estrus stages

description: Additional file 10. Table S10. The DEGs between diestrus and estrus ovaries.
DOI: 10.6084/m9.figshare.20145686
title: Additional file 1 of CircRNAs in Xiang pig ovaries among diestrus and estrus stages

description: Additional file 1. Table S1. Overview of RNA-Seq data.
DOI: 10.6084/m9.figshare.20145686.v1
title: Additional file 1 of CircRNAs in Xiang pig ovaries among diestrus and estrus stages

description: Additional file 1. Table S1. Overview of RNA-Seq data.
DOI: 10.6084/m9.figshare.8093354
title: Additional file 5: of An extracted tetraploid wheat harbouring the BBAA component of common wheat shows anomalous shikimate and sucrose metabolism

description: Table S3. Expression levels and statistical information on the genes involved in shikimate and sucrose metabolism of ETW, its common wheat donor (line TAA10, genome BBAADD), Ae. tauschii (line TQ18), an extant tetraploid wheat line (line ALTAR81, genome BBAA), and a resynthesized allohexaploid wheat (XX329, genome BBAADD) obtained by crossing ETW (maternal parent) and TQ18 (paternal parent). (XLSX 15 kb)
DOI: 10.6084/m9.figshare.8093450.v1
title: Additional file 5: of Hierarchical cooperation of transcription factors from integration analysis of DNA sequences, ChIP-Seq and ChIA-PET data

description: The biclustering results of cliques and genes. We adopt the 51 cliques and 1223 regulated genes of K562 as an example and apply the biclustering method fabia to group cliques and genes into 10 classes. The specific clique and gene list for each superclique (Si, represented by a blue square) and gene group (Gi, represented by a gray circle) are listed. (XLSX 22 kb)
DOI: 10.6084/m9.figshare.20145662
title: Additional file 14 of CircRNAs in Xiang pig ovaries among diestrus and estrus stages

description: Additional file 14. Table S14. CircRNAs were derived from the gene CHD2.
DOI: 10.6084/m9.figshare.20145722.v1
title: Additional file 6 of CircRNAs in Xiang pig ovaries among diestrus and estrus stages

description: Additional file 6. Table S6. Target genes of miRNAs sponged by DECs.
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.6084/m9.figshare.8093348
title: Additional file 4: of An extracted tetraploid wheat harbouring the BBAA component of common wheat shows anomalous shikimate and sucrose metabolism

description: Table S2. Contents and statistical information on metabolites differentially accumulated in ETW, its common wheat donor (line TAA10, genome BBAADD), Ae. tauschii (line TQ18), an extant tetraploid wheat line (line ALTAR81, genome BBAA), and a resynthesized allohexaploid wheat (XX329, genome BBAADD) obtained by crossing ETW (maternal parent) and TQ18 (paternal parent). Only those metabolites with at least twofold difference between ETW and AL are listed. (XLSX 19 kb)
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 60 °C), m/z (%): 260 (10) [M]+, 127 (100).HRMS–EI (C11H6N6F2) (m/z): [M]+ Calcd 260.0617; Found 260.0615.
DOI: 10.6084/m9.figshare.22767264.v1
title: Additional file 2 of Change in cytokine profiles released by mast cells mediated by lung cancer-derived exosome activation may contribute to cancer-associated coagulation disorders

description: Additional file 2: Supplementary Table 1.
DOI: 10.6084/m9.figshare.22767312
title: Additional file 2 of Microbial dysbiosis and the host airway epithelial response: insights into HIV-associated COPD using multi’omics profiling

description: Additional file 2. Containing DIABLO results by COPD status.
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n.1
title: 3-azido-1-(3,5-difluorobenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

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/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(cc1C#N)Cc1cc(F)cc(c1)F, 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-20635

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 95.0 - 95.6 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3126 (w), 3065 (w), 2360 (vw), 2232 (s), 2140 (vs), 2089 (m), 1623 (m), 1598 (vs), 1543 (vs), 1475 (vs), 1453 (vs), 1436 (s), 1375 (s), 1360 (m), 1313 (vs), 1248 (vs), 1160 (s), 1142 (w), 1115 (vs), 1006 (vs), 997 (s), 979 (w), 939 (m), 874 (m), 850 (vs), 742 (vs), 691 (s), 681 (vs), 653 (s), 620 (vs), 606 (m), 577 (s), 526 (m), 509 (vs), 494 (m), 398 (vs) cm–1.
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.3 (dd, J = 12.3 Hz, J = 250.5 Hz, Cq, 2C), 151.0 (Cq), 137.7 (t, J = 8.9 Hz, Cq), 135.9 (CH), 110.9 (Cq), 110.9 (dd, J = 7.7 Hz, J = 19.3 Hz, CH, 2C), 104.5 (t, J = 25.0 Hz, CH), 84.6 (Cq), 56.0 (t, J = 2.3 Hz, CH2).
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.22767267
title: Additional file 3 of Change in cytokine profiles released by mast cells mediated by lung cancer-derived exosome activation may contribute to cancer-associated coagulation disorders

description: Additional file 3: Supplementary Table 2. Thrombosis associated gene list.
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.71 (s, 1H), 6.86–6.76 (m, 3H), 5.19 (s, 2H).
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -107.61.
DOI: 10.14272/wbmurkueyyrupk-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C11H6F2N6/c12-9-1-7(2-10(13)3-9)5-19-6-8(4-14)11(17-19)16-18-15/h1-3,6H,5H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.22767318
title: Additional file 4 of Microbial dysbiosis and the host airway epithelial response: insights into HIV-associated COPD using multi’omics profiling

description: Additional file 4. Containing DIABLO results by COPD and HIV status.
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.22767336
title: Additional file 1 of Machine learning models for prediction of invasion Klebsiella pneumoniae liver abscess syndrome in diabetes mellitus: a singled centered retrospective study

description: Additional file 1: Table S1. Characteristics of patients in the training and test sets.
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 70 °C), m/z (%): 307 (8) [M]+, 179 (22), 152 (12), 127 (100).HRMS–EI (C13H11O2N5F2) (m/z): [M]+ Calcd 307.0875; Found 307.0874.
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.3 (dd, J = 12.3 Hz, J = 250.5 Hz, Cq, 2C), 161.4 (Cq), 148.8 (Cq), 138.5 (t, J = 8.9 Hz, Cq), 135.0 (CH), 110.9 (m, CH, 2C), 105.8 (Cq), 104.1 (t, J = 25.4 Hz, CH), 60.5 (CH2), 55.6 (t, J = 2.3 Hz, CH2), 14.3 (CH3).Impurities: this spectrum contains cyclohexane at 27.1 ppm.
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)