cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.23150642
title: Source Excitation-Emission Matrices (EEMs)

description: This dataset contains data from 202 excitation-emission matrices measured from 8 different types of land-use and one Reference profile using fluorescence spectroscopy. Column names indicate the land-use source category. <br> Each column corresponds to a vector of the normalized fluorescence intensities of a single EEM. EEMs were of dimension 151 x 43 before they were vectorized (the 43 columns, each of length 151, were concatenated to form a single vector).
DOI: 10.6084/m9.figshare.23150642.v2
title: Source Excitation-Emission Matrices (EEMs)

description: This dataset contains data from 202 excitation-emission matrices measured from 8 different types of land-use and one Reference profile using fluorescence spectroscopy. Column names indicate the land-use source category. <br> Each column corresponds to a vector of the normalized fluorescence intensities of a single EEM. EEMs were of dimension 151 x 43 before they were vectorized (the 43 columns, each of length 151, were concatenated to form a single vector).
DOI: 10.14272/yrynfvosqujgmt-uhfffaoysa-n.1
title: 1,5-bis(5-chloro-2-methylthiophen-3-yl)pentane-1,5-dione
title: InChI=1S/C15H14Cl2O2S2/c1-8-10(6-14(16)20-8)12(18)4-3-5-13(19)11-7-15(17)21-9(11)2/h6-7H,3-5H2,1-2H3

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/C15H14Cl2O2S2/c1-8-10(6-14(16)20-8)12(18)4-3-5-13(19)11-7-15(17)21-9(11)2/h6-7H,3-5H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: O=C(c1cc(sc1C)Cl)CCCC(=O)c1cc(sc1C)Cl, and by the IUPAC name[cheminf_000107]: 1,5-bis(5-chloro-2-methylthiophen-3-yl)pentane-1,5-dione. 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-29767 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:0000480 | electron ionisation mass spectrometry (EI-MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-20042 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/yrynfvosqujgmt-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (1,5-bis(5-chloro-2-methylthiophen-3-yl)pentane-1,5-dione)
title: InChI=1S/C15H14Cl2O2S2/c1-8-10(6-14(16)20-8)12(18)4-3-5-13(19)11-7-15(17)21-9(11)2/h6-7H,3-5H2,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI) m/z = 364 (4) (37Cl37Cl), 362 (15) [M(37Cl35Cl)+], 360 (23) [M(35Cl35Cl)+], 174 (17), 161 (37) [CH3C4H2S37Cl-C=O+], 159 (100) [CH3C4H2S35Cl-C=O+], 131 (17), 87 (16).
DOI: 10.14272/yrynfvosqujgmt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1,5-bis(5-chloro-2-methylthiophen-3-yl)pentane-1,5-dione)
title: InChI=1S/C15H14Cl2O2S2/c1-8-10(6-14(16)20-8)12(18)4-3-5-13(19)11-7-15(17)21-9(11)2/h6-7H,3-5H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (CDCl3, 500 MHz, ppm) δ = 7.18 (s, 2H, CqHAr), 2.86 (t, 4H, J = 7.0 Hz, CH2CH2CH2), 2.66 (s, 6H, ArCH3), 2.05 (t, 2H, J = 7.0 Hz, CH2CH2CH2).
DOI: 10.14272/yrynfvosqujgmt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,5-bis(5-chloro-2-methylthiophen-3-yl)pentane-1,5-dione)
title: InChI=1S/C15H14Cl2O2S2/c1-8-10(6-14(16)20-8)12(18)4-3-5-13(19)11-7-15(17)21-9(11)2/h6-7H,3-5H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (CDCl3, 125 MHz, ppm) δ = 195.1 (2C, ArCCOCH2), 147.9 (2C, C3Ar-CO), 135.0 (2C, C2Ar-CH3), 127.0 (2C, C4HAr), 125.5 (2C, C5Ar-Cl), 40.7 (2C, CH2CH2CH2), 18.3 (CH2CH2CH2), 16.2 (2C, ArCH3).
DOI: 10.14272/dgzqnpcsqdroih-uhfffaoysa-n.1
title: 5-chloro-3-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-2-methylthiophene
title: InChI=1S/C15H14Cl2S2/c1-8-12(6-14(16)18-8)10-4-3-5-11(10)13-7-15(17)19-9(13)2/h6-7H,3-5H2,1-2H3

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/C15H14Cl2S2/c1-8-12(6-14(16)18-8)10-4-3-5-11(10)13-7-15(17)19-9(13)2/h6-7H,3-5H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Clc1sc(c(c1)C1=C(CCC1)c1cc(sc1C)Cl)C, and by the IUPAC name[cheminf_000107]: 5-chloro-3-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-2-methylthiophene. 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-29773 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:0000480 | electron ionisation mass spectrometry (EI-MS) CHMO:0000498 | high-resolution mass spectrometry (HRMS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-20041 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/dgzqnpcsqdroih-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (5-chloro-3-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-2-methylthiophene)
title: InChI=1S/C15H14Cl2S2/c1-8-12(6-14(16)18-8)10-4-3-5-11(10)13-7-15(17)19-9(13)2/h6-7H,3-5H2,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI) m/z = 332 (14) [M(37Cl37Cl)+], 330 (59) [M(37Cl35Cl)+], 328 (82) [M(35Cl35Cl)+], 293 (18), 266 (24), 265 (23), 264 (78) – 262 (78) [M+-C5H6], 229 (49), 227 (100), 192 (25), 144 (40), 131 (24) [CH3C4HSCl+].
DOI: 10.14272/dgzqnpcsqdroih-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (5-chloro-3-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-2-methylthiophene)
title: InChI=1S/C15H14Cl2S2/c1-8-12(6-14(16)18-8)10-4-3-5-11(10)13-7-15(17)19-9(13)2/h6-7H,3-5H2,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (EI) Found: 327.9909 / Calc.: 327.9914.
DOI: 10.14272/dgzqnpcsqdroih-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-chloro-3-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-2-methylthiophene)
title: InChI=1S/C15H14Cl2S2/c1-8-12(6-14(16)18-8)10-4-3-5-11(10)13-7-15(17)19-9(13)2/h6-7H,3-5H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (CDCl3, 500 MHz, ppm) δ = 6.57 (s, 2H, C4HAr), 2.71 (t, 4H, J = 7.5 Hz, CH2CH2CH2), 2.03 (q, 2H, J = 7.5 Hz, CH2CH2CH2), 1.88 (s, 6H, ArCH3).After purification, the sample still contained some minor impurities.
DOI: 10.14272/dgzqnpcsqdroih-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-chloro-3-[2-(5-chloro-2-methylthiophen-3-yl)cyclopenten-1-yl]-2-methylthiophene)
title: InChI=1S/C15H14Cl2S2/c1-8-12(6-14(16)18-8)10-4-3-5-11(10)13-7-15(17)19-9(13)2/h6-7H,3-5H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (CDCl3, 125 MHz, ppm) δ = 135.0 (2C, Cq), 134.6 (2C, Cq), 133.4 (2C, Cq), 126.8 (2C, C4HAr), 125.3 (2C, C5ArCl), 38.5 (2C, CH2CH2CH2), 23.0 (CH2CH2CH2), 14.3 (2C, ArCH3).
DOI: 10.6073/pasta/5f7259b4ce88c68c8888032bf7a4db2f
title: Biogeochemical data collected from Northeast Shark River Slough, Everglades National Park, Florida, USA, 2006 - ongoing

description: This project was established in 2006 to document the pattern of abundance of key ecological indicators (e.g., surface water, soil, floc, periphyton and sawgrass) across the NESRS landscape (Gaiser et al. 2009). A total of 30 sites were established and monitored in 2006, 2007 and 2008 .After the completion of 1-mile bridge in 2012, additional 10 new sites were established to observe the ecological impact of 1-mile bridge ( Known as Bridge & Census sites). In 2015, additional 40 sites were established along eight transects (T1-T8, known as near canal sites) in ENP marshes starting at, and roughly perpendicular to the L-29 canal. The purpose of these sites was to monitor the potential effects of Modified Water Deliveries (MWD) operations on changing nutrient concentrations and ratios in key ecological compartments due to increased downstream discharges from the L-29 canal beneath the 1-mile and 2.6-mile bridges and culverts along Tamiami Trail. This project was established in 2006 to document the pattern of abundance of key ecological indicators (e.g., surface water, soil, floc, periphyton and sawgrass) across the NESRS landscape (Gaiser et al. 2009). A total of 30 sites were established and monitored in 2006, 2007 and 2008 .After the completion of 1-mile bridge in 2012, additional 10 new sites were established to observe the ecological impact of 1-mile bridge ( Known as Bridge & Census sites). In 2015, additional 40 sites were established along eight transects (T1-T8, known as near canal sites) in ENP marshes starting at, and roughly perpendicular to the L-29 canal. The purpose of these sites was to monitor the potential effects of Modified Water Deliveries (MWD) operations on changing nutrient concentrations and ratios in key ecological compartments due to increased downstream discharges from the L-29 canal beneath the 1-mile and 2.6-mile bridges and culverts along Tamiami Trail.
DOI: 10.18112/openneuro.ds004576.v1.0.0
title: Simon-conflict Task.
DOI: 10.14272/llqaidhaaxvytf-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) (4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-Vis (λ, nm) (MeOH) 228, 287, 325.
DOI: 10.14272/llqaidhaaxvytf-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI) m/z = 416 (13), 415 (30), 414 (100) [M+], 399 (31), 385 (35), 384 (13), 294 (13), 278 (28), 277 (43), 183 (16), 69 (15).
DOI: 10.14272/llqaidhaaxvytf-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (EI) Found: 414.1226 / Calc.: 414.1224.
DOI: 10.14272/llqaidhaaxvytf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (CDCl3, 125 MHz, ppm) δ = 149.8 (4C, CHPy), 141.2 (2C, CIV), 137.9 (2C, CIV), 137.3 (2C, CIV), 136.6 (2C, CIV), 135.0 (2C, CIV), 126.7 (2C, C3HAr), 119.5 (4C, CHPy), 38.6 (2C, CH2CH2CH2), 23.1 (CH2CH2CH2), 14.8 (2C, ArCH3).
DOI: 10.14272/llqaidhaaxvytf-uhfffaoysa-n.1
title: 4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine
title: InChI=1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3

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/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1sc(cc1C1=C(CCC1)c1cc(sc1C)c1ccncc1)c1ccncc1, and by the IUPAC name[cheminf_000107]: 4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine. 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-29781 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:0000480 | electron ionisation mass spectrometry (EI-MS) CHMO:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR) CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-20040 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/llqaidhaaxvytf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (CDCl3, 500 MHz, ppm) δ = 8.52 (dd, J = 1.6 Hz, J = 4.7 Hz, 4H, CHPy), 7.36 (dd, J = 1.6 Hz, J = 4.7 Hz, 4H, CHPy), 7.23 (s, 2H, CHAr), 2.85 (t, 4H, J = 7.5 Hz, CH2CH2CH2), 2.11 (quint, 2H, J = 7.5 Hz, CH2CH2CH2), 2.02 (s, 6H, ArCH3).
DOI: 10.14272/llqaidhaaxvytf-uhfffaoysa-n/chmo0000636
title: Fourier transform infrared spectroscopy (FTIR) (4-[5-methyl-4-[2-(2-methyl-5-pyridin-4-ylthiophen-3-yl)cyclopenten-1-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C25H22N2S2/c1-16-22(14-24(28-16)18-6-10-26-11-7-18)20-4-3-5-21(20)23-15-25(29-17(23)2)19-8-12-27-13-9-19/h6-15H,3-5H2,1-2H3

description: dataset for Fourier transform infrared spectroscopy (FTIR) IR (ATR, ṽ) = 3046, 2949, 2912, 2845, 1696, 1632, 1594, 1539, 1497, 1434, 1410, 1311, 1217, 1176, 1029, 990, 960, 917, 871, 810, 757, 712, 664, 599, 571, 542, 470 cm–1.
DOI: 10.6084/m9.figshare.23151010
title: Colour_Results.csv;Isopods_R.pfd;Path_Results.csv;Path_Shadow.csv;path_Speed.csv from Artificial light at night causes conflicting behavioural and morphological defence responses in a marine isopod

description: Sea-slater calibrated photography measurements, taken before and after each trial, converted to bluetit cone catch quanta;R markdown script showing the full statistical analysis;Measurements of the sea-slaters' movement;Data showing the proportion of time sea-slaters spent in each zone;Data of the sea-slaters' speed and intermittent movement
DOI: 10.6084/m9.figshare.23151010.v1
title: Colour_Results.csv;Isopods_R.pfd;Path_Results.csv;Path_Shadow.csv;path_Speed.csv from Artificial light at night causes conflicting behavioural and morphological defence responses in a marine isopod

description: Sea-slater calibrated photography measurements, taken before and after each trial, converted to bluetit cone catch quanta;R markdown script showing the full statistical analysis;Measurements of the sea-slaters' movement;Data showing the proportion of time sea-slaters spent in each zone;Data of the sea-slaters' speed and intermittent movement
DOI: 10.21994/loar8564
title: Historisk lærebogssamling 20230523

description: "Historisk lærebogssamling 20230523" Datasættet er skabt den 23. maj 2023 og indeholder OCR -tekster inkl. bibliografiske oplysninger fra ældre danske skolebøger
DOI: 10.18112/openneuro.ds004575.v1.0.1
title: Interval Timing Task
DOI: 10.14272/lklaqsqliwjric-uhfffaoysa-n/chmo0000470.2
title: mass spectrometry (MS) ()
title: InChI=1S/C16H15NO3S/c1-10-3-8-13-14(9-10)21-16(17-13,15(19)20-2)11-4-6-12(18)7-5-11/h3-9,17-18H,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 110 °C) m/z (%): 301 [M]+ (2), 243 (18), 242 (100), 181 (16), 131 (17), 121 (21), 84 (50), 69 (36), 66 (60). HRMS (C16H15O3NS): ber.: 301.0773; gef.: 301.0773.
DOI: 10.14272/lklaqsqliwjric-uhfffaoysa-n/chmo0000596.4
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H15NO3S/c1-10-3-8-13-14(9-10)21-16(17-13,15(19)20-2)11-4-6-12(18)7-5-11/h3-9,17-18H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 109.6, 115.5, 121.9, 126.5, 127.9.
DOI: 10.14272/lklaqsqliwjric-uhfffaoysa-n/chmo0000630.2
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H15NO3S/c1-10-3-8-13-14(9-10)21-16(17-13,15(19)20-2)11-4-6-12(18)7-5-11/h3-9,17-18H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3152 (w), 3023 (w), 2955 (w), 2813 (w), 2676 (w), 2623 (w), 2255 (w), 2130 (w), 1731 (vs), 1592 (m), 1510 (s), 1487 (vs), 1435 (s), 1381 (m), 1235 (vs), 1173 (vs), 1094 (s), 1047 (vs), 1023 (vs), 1000 (vs), 878 (m), 817 (vs), 759 (vs), 691 (s), 635 (s) cm–1.
DOI: 10.14272/lklaqsqliwjric-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H15NO3S/c1-10-3-8-13-14(9-10)21-16(17-13,15(19)20-2)11-4-6-12(18)7-5-11/h3-9,17-18H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H‑NMR (400 MHz, DMSO‑d6, ppm) δ = 2.13 (s, 3H, CH3), 3.69 (s, 3H, OCH3), 6.57‒6.51 (m, 1H, CHAr), 6.67‒6.72 (m, 1H, CHAr), 6.74‒6.77 (m, 2H, 2xCHAr), 6.83 (s, 1H, CHAr), 7.44–7.31 (m, 3H, 2xCHAr + NH), 9.63 (s, 1H, OH).
DOI: 10.14272/lklaqsqliwjric-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H15NO3S/c1-10-3-8-13-14(9-10)21-16(17-13,15(19)20-2)11-4-6-12(18)7-5-11/h3-9,17-18H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C‑NMR (101 MHz, DMSO‑d6, ppm) δ = 20.3 (+, CH3, 1C, CH3‑Ar), 53.1 (+, CH3, 1C, OCH3), 81.2 (Cq, 1C, C‑NH), 109.1 (+, CH, 1C, CHAr), 115.0 (+, CH, 2C, 2xCHAr), 121.4 (+, CH, 1C, CHAr), 123.3 (Cq, 1C, CAr), 126.0 (+, CH, 1C, CHAr), 127.4 (+, CH, 2C, 2xCHAr), 127.8 (Cq, 1C, CAr‑CH3), 130.8 (Cq, 1C, CAr‑S), 143.8 (Cq, 1C, CAr‑NH), 157.5 (Cq, 1C, CAr‑OH), 172.2 (Cq, 1C, CO‑COCH3).
DOI: 10.14272/lklaqsqliwjric-uhfffaoysa-n/chmo0000596.5
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H15NO3S/c1-10-3-8-13-14(9-10)21-16(17-13,15(19)20-2)11-4-6-12(18)7-5-11/h3-9,17-18H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, DMSO-d6, ppm) δ = 20.8, 53.6, 109.6, 115.5, 121.9, 126.5, 127.9.
DOI: 10.26207/5z17-7t68
title: Data from - Drawing in a Circle Therapeutic benefits on anxiety in high and low stress conditions
DOI: 10.14272/lklaqsqliwjric-uhfffaoysa-n.3
title: C16H15NO3S
title: InChI=1S/C16H15NO3S/c1-10-3-8-13-14(9-10)21-16(17-13,15(19)20-2)11-4-6-12(18)7-5-11/h3-9,17-18H,1-2H3

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/C16H15NO3S/c1-10-3-8-13-14(9-10)21-16(17-13,15(19)20-2)11-4-6-12(18)7-5-11/h3-9,17-18H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)C1(Nc2c(S1)cc(cc2)C)c1ccc(cc1)O, and by the IUPAC name[cheminf_000107]: methyl 2-(4-hydroxyphenyl)-6-methyl-3H-1,3-benzothiazole-2-carboxylate. 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-9562 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:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) 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: ComP-10004 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