Dataset

30k[26]

Chemical Information

InChI	InChI=1S/C10H15NO2S/c1-3-8-11-14(12,13)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
SMILES	CCCNS(=O)(=O)C1=CC=C(C)C=C1
InChI Key	FGTLUYQJKVPUHM-UHFFFAOYSA-N
Exact Mass	213.300 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p105.s987.d4611
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4611
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Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1602 K magnetic field strength : 9.398161044985478 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 30.0366276301356 number of data points : 9 points relaxation time measurement : 0.1 seconds

Data-Source Molecule ID	Data-Source
ZINC000001742032	ZINC
J123.420J	Nikkaji
REKNOO	CCDC
2012099	eMolecules
16009279	PubChem: Thomson Pharma
1133-12-6	ACToR
SCHEMBL634316	SureChEMBL
70808	PubChem
MCULE-6490891493	Mcule
The data in this table is sourced from UniChem at EBI.