cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.7270/q2mp5648
title: BindingDB Entry 50004604: Pyrazolopyridine inhibitors of B-Raf(V600E). Part 3: an increase in aqueous solubility via the disruption of crystal packing.

description: Small molecule binding data for protein BRAF/CRAF, Uniprot P15056
DOI: 10.7270/q2c82d5r
title: BindingDB Entry 50004606: Synthesis and antiviral activity of 2'-deoxy-2'-fluoro-2'-C-methyl-7-deazapurine nucleosides, their phosphoramidate prodrugs and 5'-triphosphates.

description: Small molecule binding data for protein RNA-directed RNA polymerase, Uniprot O39930
DOI: 10.7270/q2h134vm
title: BindingDB Entry 50004605: Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors.

description: Small molecule binding data for protein BRAF/CRAF, Uniprot P15056
DOI: 10.7270/q27h1nf1
title: BindingDB Entry 50004607: Design and synthesis of 6,6-fused heterocyclic amides as raf kinase inhibitors.

description: Small molecule binding data for protein BRAF/CRAF, Cereblon/BCR/ABL, Macrophage colony stimulating factor receptor, Tyrosine-protein kinase receptor FLT3, and Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2), Uniprot A0A024R8E2, P00519, P07333, P15056, P35968, and P36888
DOI: 10.7270/q23r0wq9
title: BindingDB Entry 50004608: Fluorinated ΔF508-CFTR correctors and potentiators for PET imaging.

description: Small molecule binding data for protein Cystic fibrosis transmembrane conductance regulator, Uniprot A0A024R730 and P13569
DOI: 10.7270/q20004xc
title: BindingDB Entry 50004609: Design, synthesis and biological evaluation of novel (E)-α-benzylsulfonyl chalcone derivatives as potential BRAF inhibitors.

description: Small molecule binding data for protein BRAF/CRAF, Uniprot P15056
DOI: 10.7270/q2v69nd3
title: BindingDB Entry 50004610: Synthesis and biological evaluation of novel amprenavir-based P1-substituted bi-aryl derivatives as ultra-potent HIV-1 protease inhibitors.

description: Small molecule binding data for protein Protease, Uniprot Q9YQ12
DOI: 10.7270/q2ks6vdt
title: BindingDB Entry 50004612: Synthesis and in vitro study of novel neuraminidase inhibitors against avian influenza virus.

description: Small molecule binding data for protein Neuraminidase
DOI: 10.7270/q2qf8wqt
title: BindingDB Entry 50004611: Inhibitors of human histone deacetylase with potent activity against the African trypanosome Trypanosoma brucei.

description: Small molecule binding data for protein Histone deacetylase, Uniprot A0A024QZ26, O15379, P56524, Q13547, Q6IT96, Q8WUI4, Q92769, Q969S8, Q96DB2, Q9BY41, Q9UBN7, Q9UKV0, and Q9UQL6
DOI: 10.7270/q2g163q7
title: BindingDB Entry 50004613: Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach.

description: Small molecule binding data for protein Reverse Transcriptase and Reverse transcriptase, Uniprot Q9WJQ2 and Q9WKE8
DOI: 10.7270/q2b85c0x
title: BindingDB Entry 50004614: Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors.

description: Small molecule binding data for protein Protease, Uniprot Q9YQ12
DOI: 10.7270/q26h4m86
title: BindingDB Entry 50004615: Synthesis and antidiabetic performance of β-amino ketone containing nabumetone moiety.

description: Small molecule binding data for protein Peroxisome proliferator-activated receptor, Uniprot A0A024RCW6, F1D8S4, P37231, Q03181, and Q07869
DOI: 10.7270/q22r3vh1
title: BindingDB Entry 50004616: Synthesis and biological evaluation of piperidine-substituted triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors.

description: Small molecule binding data for protein Reverse transcriptase, Uniprot Q9WKE8
DOI: 10.7270/q2z03c00
title: BindingDB Entry 50004617: Structure-Activity Relationship Studies of HIV-1 Integrase Oligonucleotide Inhibitors.

description: Small molecule binding data for protein Integrase, Uniprot F2WR39,F2WR52,Q76353
DOI: 10.7270/q2t72m9q
title: BindingDB Entry 50004618: Adamantyl N-benzylbenzamide: new series of depigmentation agents with tyrosinase inhibitory activity.

description: Small molecule binding data for protein Tyrosinase, Uniprot O42713
DOI: 10.7270/q2pk0k0q
title: BindingDB Entry 50004619: Depigmenting activity of new kojic acid derivative obtained as a side product in the synthesis of cinnamate of kojic acid.

description: Small molecule binding data for protein Tyrosinase, Uniprot O42713
DOI: 10.7270/q2js9t9w
title: BindingDB Entry 50004620: Structure based design of an in vivo active hydroxamic acid inhibitor of P. aeruginosa LpxC.

description: Small molecule binding data for protein UDP-3-O-acyl-GlcNAc deacetylase and UDP-3-O-acyl-GlcNAc deacetylase (LpxC), Uniprot A0A6D2XJB8, P0A725, and P47205
DOI: 10.7270/q2f192kv
title: BindingDB Entry 50004621: Progresses in the pursuit of aldose reductase inhibitors: the structure-based lead optimization step.

description: Small molecule binding data for protein Aldose reductase, Uniprot P07943
DOI: 10.7270/q29889v4
title: BindingDB Entry 50004622: A Novel (18)F-Labeled Imidazo[2,1-b]benzothiazole (IBT) for High-Contrast PET Imaging of β-Amyloid Plaques.

description: Small molecule binding data for protein Beta amyloid A4 protein, Uniprot A0A140VJC8 and P05067
DOI: 10.7270/q21r6tb6
title: BindingDB Entry 50004624: Design, synthesis, and biological evaluation of new diaminoquinazolines as β-catenin/Tcf4 pathway inhibitors.

description: Small molecule binding data for protein Transcription factor 7-like 2, Uniprot Q9NQB0
DOI: 10.7270/q25h7k3c
title: BindingDB Entry 50004623: Structure-activity relationships of cyanoquinolines with corrector-potentiator activity in ΔF508 cystic fibrosis transmembrane conductance regulator protein.

description: Small molecule binding data for protein Cystic fibrosis transmembrane conductance regulator, Uniprot A0A024R730 and P13569
DOI: 10.7270/q2sb48kn
title: BindingDB Entry 50004626: Development of clickable active site-directed photoaffinity probes for γ-secretase.

description: Small molecule binding data for protein Presenilin-1, Uniprot A0A024R6A3 and P49768
DOI: 10.7270/q2x069wn
title: BindingDB Entry 50004625: Synthesis and biological evaluation of novel small non-peptidic HIV-1 PIs: the benzothiophene ring as an effective moiety.

description: Small molecule binding data for protein Protease, Uniprot Q9YQ12
DOI: 10.7270/q2nk3hwc
title: BindingDB Entry 50004627: Synthesis and SAR studies of novel heteroaryl fused tetracyclic indole-diamide compounds: potent allosteric inhibitors of the hepatitis C virus NS5B polymerase.

description: Small molecule binding data for protein RNA-directed RNA polymerase, Uniprot O39930
DOI: 10.7270/q2ht2s6h
title: BindingDB Entry 50004628: Discovery of small molecule HIV-1 integrase dimerization inhibitors.

description: Small molecule binding data for protein Integrase, Uniprot F2WR39,F2WR52,Q76353
DOI: 10.7270/q2d221gg
title: BindingDB Entry 50004629: Lead optimization of 4,4-biaryl piperidine amides as γ-secretase inhibitors.

description: Small molecule binding data for protein Presenilin-1, Uniprot A0A024R6A3 and P49768
DOI: 10.7270/q28918q9
title: BindingDB Entry 50004630: Synthesis, biological activity and docking study of imidazol-5-one as novel non-nucleoside HIV-1 reverse transcriptase inhibitors.

description: Small molecule binding data for protein Reverse transcriptase, Uniprot Q9WKE8
DOI: 10.7270/q24j0hz4
title: BindingDB Entry 50004631: The discovery of potent and selective pyridopyrimidin-7-one based inhibitors of B-RafV600E kinase.

description: Small molecule binding data for protein BRAF/CRAF, Uniprot P15056
DOI: 10.7270/q20r9s8q
title: BindingDB Entry 50004633: Synthesis and structure-activity relationship study of antimicrotubule agents phenylahistin derivatives with a didehydropiperazine-2,5-dione structure.

description: Small molecule binding data for protein Tubulin beta chain, Uniprot P02554
DOI: 10.7270/q2w38050
title: BindingDB Entry 50004634: Pyridone methylsulfone hydroxamate LpxC inhibitors for the treatment of serious gram-negative infections.

description: Small molecule binding data for protein UDP-3-O-acyl-GlcNAc deacetylase (LpxC), Uniprot P47205
DOI: 10.7270/q2rb77gq
title: BindingDB Entry 50004635: Potent and selective pyrazolo[1,5-a]pyrimidine based inhibitors of B-Raf(V600E) kinase with favorable physicochemical and pharmacokinetic properties.

description: Small molecule binding data for protein BRAF/CRAF, Uniprot P15056
DOI: 10.7270/q2mk6gr0
title: BindingDB Entry 50004636: Synthesis and biological evaluation of 1,4-diaryl-2-azetidinones as specific anticancer agents: activation of adenosine monophosphate activated protein kinase and induction of apoptosis.

description: Small molecule binding data for protein Tubulin beta chain, Uniprot P02554
DOI: 10.7270/q2gt5r1p
title: BindingDB Entry 50004637: Fluorophosphonylated nucleoside derivatives as new series of thymidine phosphorylase multisubstrate inhibitors.

description: Small molecule binding data for protein Thymidine Phosphorylase (TP), Uniprot P07650
DOI: 10.7270/q2c25086
title: BindingDB Entry 50004638: Synthesis, X-ray analysis, and biological evaluation of a new class of stereopure lactam-based HIV-1 protease inhibitors.

description: Small molecule binding data for protein Protease, Uniprot Q9YQ12
DOI: 10.7270/q27947jg
title: BindingDB Entry 50004639: Xanthones from Polygala karensium inhibit neuraminidases from influenza A viruses.

description: Small molecule binding data for protein Neuraminidase
DOI: 10.7270/q23j3gv6
title: BindingDB Entry 50004640: Depigmenting activities of kojic acid derivatives without tyrosinase inhibitory activities.

description: Small molecule binding data for protein Tyrosinase, Uniprot O42713
DOI: 10.7270/q2zw1prs
title: BindingDB Entry 50004641: Development of a series of 3-hydroxyquinolin-2(1H)-ones as selective inhibitors of HIV-1 reverse transcriptase associated RNase H activity.

description: Small molecule binding data for protein Integrase and Reverse transcriptase, Uniprot F2WR39,F2WR52,Q76353 and Q9WKE8
DOI: 10.14272/vsyupfqkdfvqcm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 220 °C), m/z (%): 236 (3) [M]+, 208 (100), 181 (20), 165 (42), 145 (39), 137 (65), 119 (16), 107 (18), 102 (13), 90 (27), 74 (40), 64 (10).HRMS–EI (C12H8N6) (m/z): [M]+ Calcd 236.0805; Found 236.0807.
DOI: 10.14272/vsyupfqkdfvqcm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3285 (w), 3150 (m), 3077 (w), 3026 (w), 2921 (w), 2894 (w), 2871 (w), 2850 (w), 2793 (w), 2653 (w), 2242 (w), 2231 (s), 1561 (s), 1541 (vs), 1509 (w), 1480 (s), 1452 (m), 1404 (w), 1356 (w), 1323 (w), 1303 (w), 1282 (w), 1235 (s), 1215 (w), 1157 (w), 1140 (w), 1091 (w), 1077 (w), 1037 (s), 1021 (vs), 994 (vs), 941 (m), 921 (s), 844 (w), 824 (s), 815 (s), 759 (vs), 693 (vs), 622 (m), 609 (s), 589 (m), 504 (s), 479 (w), 435 (m), 392 (w) cm–1.
DOI: 10.14272/vsyupfqkdfvqcm-uhfffaoysa-n.1
title: 3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16)

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/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16), and canonical SMILES descriptor[cheminf_000007]: N#Cc1c[nH]nc1n1nnc(c1)c1ccccc1, 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-18678

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 198.2 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO: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/vsyupfqkdfvqcm-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/vsyupfqkdfvqcm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 14.28 (s, 1H), 9.21 (s, 1H), 8.86 (s, 1H), 8.02–8.00 (m, 2H), 7.49 (t, J = 7.6 Hz, 2H), 7.40–7.37 (m, 1H).
DOI: 10.6084/m9.figshare.13336207.v1
title: Additional file 3 of The first familial NSD2 cases with a novel variant in a Chinese father and daughter with atypical WHS facial features and a 7.5-year follow-up of growth hormone therapy

description: Additional file 3: Table S3. Growth hormone therapy of previously repoerted Wolf-Hirschhorn syndrome cases.
DOI: 10.6084/m9.figshare.13336201
title: Additional file 1 of The first familial NSD2 cases with a novel variant in a Chinese father and daughter with atypical WHS facial features and a 7.5-year follow-up of growth hormone therapy

description: Additional file 1: Table S1. Clinical manifestation comparison in WHS patients and NSD2 truncating mutation cases.
DOI: 10.6084/m9.figshare.13336204.v1
title: Additional file 2 of The first familial NSD2 cases with a novel variant in a Chinese father and daughter with atypical WHS facial features and a 7.5-year follow-up of growth hormone therapy

description: Additional file 2: Table S2. GH therapy outcome of the proband.
DOI: 10.6084/m9.figshare.13336207
title: Additional file 3 of The first familial NSD2 cases with a novel variant in a Chinese father and daughter with atypical WHS facial features and a 7.5-year follow-up of growth hormone therapy

description: Additional file 3: Table S3. Growth hormone therapy of previously repoerted Wolf-Hirschhorn syndrome cases.
DOI: 10.14272/syhgojncdvcrgl-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/syhgojncdvcrgl-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/syhgojncdvcrgl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 159.7, 147.4, 145.9, 129.6, 127.2 (2C), 123.1, 116.4, 114.2 (2C), 96.7, 63.6, 55.3, 33.0 (2C), 24.0 (2C).
DOI: 10.14272/syhgojncdvcrgl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/syhgojncdvcrgl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3159 (w), 3115 (w), 2999 (w), 2962 (w), 2948 (w), 2915 (w), 2871 (w), 2840 (w), 1754 (vw), 1621 (w), 1567 (s), 1547 (s), 1520 (w), 1496 (vs), 1476 (m), 1462 (m), 1452 (m), 1439 (m), 1425 (m), 1400 (w), 1385 (w), 1309 (w), 1289 (s), 1247 (vs), 1228 (vs), 1201 (w), 1171 (s), 1153 (w), 1126 (w), 1108 (w), 1091 (w), 1065 (w), 1047 (s), 1028 (vs), 997 (m), 972 (m), 950 (w), 936 (m), 909 (w), 899 (w), 884 (w), 853 (w), 826 (vs), 805 (w), 785 (vs), 771 (s), 759 (vs), 701 (w), 691 (w), 650 (w), 637 (m), 619 (s), 544 (w), 523 (vs), 507 (m), 449 (w), 421 (w), 399 (w), 385 (w) cm–1.
DOI: 10.14272/syhgojncdvcrgl-uhfffaoysa-n.1
title: 1-(1-cyclopentyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,3-triazole
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

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/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1ccn(n1)C1CCCC1, 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-19856

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

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO: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/syhgojncdvcrgl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/syhgojncdvcrgl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 130 °C), m/z (%): 309 (18) [M]+, 281 (29), 274 (14), 266 (26), 259 (12), 252 (100), 231 (88), 225 (11), 220 (10), 213 (91), 203 (38), 198 (59), 187 (10), 170 (10), 159 (13), 146 (10), 132 (16), 121 (11), 105 (14), 89 (21), 81 (12), 77 (14), 69 (18), 58 (17).HRMS–EI (C17H19ON5) (m/z): [M]+ Calcd 309.1584; Found 309.1583.
DOI: 10.14272/syhgojncdvcrgl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H19N5O/c1-23-15-8-6-13(7-9-15)16-12-22(20-18-16)17-10-11-21(19-17)14-4-2-3-5-14/h6-12,14H,2-5H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.32 (s, 1H), 7.87–7.83 (m, 2H), 7.48 (d, J = 2.3 Hz, 1H), 7.00–6.97 (m, 2H), 6.71 (d, J = 2.4 Hz, 1H), 4.65 (quint, J = 7.0 Hz, 1H), 3.85 (s, 3H), 2.24–2.15 (m, 2H), 2.11–2.02 (m, 2H), 1.95–1.86 (m, 2H), 1.79–1.71 (m, 2H).
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3139 (vw), 2958 (w), 2932 (w), 2861 (w), 2241 (m), 1748 (vs), 1557 (vs), 1543 (vs), 1463 (m), 1421 (w), 1395 (w), 1374 (s), 1353 (w), 1298 (w), 1265 (m), 1213 (vs), 1166 (vs), 1096 (m), 1034 (vs), 1024 (vs), 1010 (vs), 987 (s), 972 (m), 935 (w), 873 (m), 790 (s), 754 (m), 730 (m), 696 (s), 645 (m), 622 (m), 572 (m), 511 (m), 442 (m), 401 (m), 385 (m), 377 (m) cm–1.
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.07 (s, 1H), 7.92 (s, 1H), 4.97 (s, 2H), 4.30 (q, J = 7.1 Hz, 2H), 2.81 (t, J = 7.7 Hz, 2H), 1.76–1.68 (m, 2H), 1.42 (h, J = 7.3 Hz, 2H), 1.33 (t, J = 7.2 Hz, 3H), 0.96 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)