cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n.1
title: N-((1S,2S,3S)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)-4-fluorobenzamide
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

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/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1ccc(cc1)F)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]:
 
 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-46149

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 230.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000779 | polarimetry (optical rotation measurement)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000159 | single crystal X-ray diffraction (single-crystal X-ray diffraction)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI 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: 

 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/awmsqawtiornkd-luwntxdtsa-n/chmo0000159
title: single crystal X-ray diffraction (single-crystal X-ray diffraction) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for single crystal X-ray diffraction (single-crystal X-ray diffraction)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/awmsqawtiornkd-luwntxdtsa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C26H23FN2O4/c1-14-23(28-24(30)15-8-10-16(27)11-9-15)22-20(12-17(32-2)13-21(22)33-3)26(14)19-7-5-4-6-18(19)25(31)29-26/h4-14,23H,1-3H3,(H,28,30)(H,29,31)/t14-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0000779
title: polarimetry (optical rotation measurement) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for polarimetry (optical rotation measurement)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n.1
title: N-((1S,2S,3S)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)-4-(trifluoromethyl)benzamide
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

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/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1ccc(cc1)C(F)(F)F)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]:
 
 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-46162

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 230.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000779 | polarimetry (optical rotation measurement)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
 
 CHMO:0001007 | thin-layer chromatography (TLC)
 
 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/xhjbczzfsltltn-luwntxdtsa-n/chmo0001007
title: thin-layer chromatography (TLC) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for thin-layer chromatography (TLC)
DOI: 10.14272/xhjbczzfsltltn-luwntxdtsa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H23F3N2O4/c1-14-23(31-24(33)15-8-10-16(11-9-15)27(28,29)30)22-20(12-17(35-2)13-21(22)36-3)26(14)19-7-5-4-6-18(19)25(34)32-26/h4-14,23H,1-3H3,(H,31,33)(H,32,34)/t14-,23-,26+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n/chmo0000779
title: polarimetry (optical rotation measurement) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for polarimetry (optical rotation measurement)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/affmhbkgiimtpe-ohxaejizsa-n.1
title: 4-cyano-N-((1S,2S,3S)-4,6-dimethoxy-2-methyl-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)benzamide
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

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/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1ccc(cc1)C#N)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]:
 
 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-46581

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 230.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000779 | polarimetry (optical rotation measurement)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI 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: 

 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/affmhbkgiimtpe-ohxaejizsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C27H23N3O4/c1-15-24(29-25(31)17-10-8-16(14-28)9-11-17)23-21(12-18(33-2)13-22(23)34-3)27(15)20-7-5-4-6-19(20)26(32)30-27/h4-13,15,24H,1-3H3,(H,29,31)(H,30,32)/t15-,24-,27+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.15468/dl.qx2ggq
title: Occurrence Download

description: A dataset containing 943 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Seasonal fluctuation of the meiobenthos community in Avicennia marina mangrove sediments at Gazi Bay (Kenya) between 1992 and 1993"
 ]
}

 The dataset includes 943 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012490-241107131044228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n/chmo0000779
title: polarimetry (optical rotation measurement) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for polarimetry (optical rotation measurement)
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/gdlziocmgmixmq-kyeghigrsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C24H22N2O4S/c1-13-21(25-23(28)19-9-6-10-31-19)20-17(11-14(29-2)12-18(20)30-3)24(13)16-8-5-4-7-15(16)22(27)26-24/h4-13,21H,1-3H3,(H,25,28)(H,26,27)/t13-,21-,24+/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS)