https://scidata.unf.edu/facet/00001323
generated at: 2022-12-11 10:55:06.903552
version: 2

SciData JSON-LD chemical twin file for 1-(3-chlorophenyl)-3-[2-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl-methylamino]ethyl]imidazolidin-2-one
type: scidataFramework
uid: chalklab_chemtwin_GFQWAFBXHVCNHP-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/GFQWAFBXHVCNHP-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_23116
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: 1-(3-chlorophenyl)-3-[2-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl-methylamino]ethyl]imidazolidin-2-one
iupacname: 1-(3-chlorophenyl)-3-[2-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methyl-methylamino]ethyl]imidazolidin-2-one
formula: C22H32ClN3O
molweight: 390.0
monoisotopicmass: 389.223
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C22H32ClN3O/c1-21(2)17-7-9-22(21,10-8-17)16-24(3)11-12-25-13-14-26(20(25)27)19-6-4-5-18(23)15-19/h4-6,15,17H,7-14,16H2,1-3H3/t17-,22+
inchikey: GFQWAFBXHVCNHP-UHFFFAOYSA-N
pubchem: 45272634

descriptor
type: CHEMINF_000123
heavy atom: 27
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 2
h bond donor: 0
rotatable bond: 6
covalent unit: 1
tautomers: -1
aromatic rings: 1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0002491
chemont: CHEMONTID:0000250
chemont: CHEMONTID:0002547
chemont: CHEMONTID:0000051
chemont: CHEMONTID:0000517
chemont: CHEMONTID:0001030
chemont: CHEMONTID:0001099
chemont: CHEMONTID:0001149
chemont: CHEMONTID:0001516
chemont: CHEMONTID:0001564
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0002239
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004150

1
type: NCIT C1940
name: Chlorine
element: obo:CHEBI_23116

2
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

3
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

4
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

5
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 3.8953
ycoord: -6.1462
zcoord: 0.0000
singlebonds: 1

2
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element: element/2/
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ycoord: -1.8337
zcoord: 0.0000
doublebonds: 1

3
type: CHEBI_33250
element: element/3/
xcoord: 4.3525
ycoord: -1.1089
zcoord: 0.0000
singlebonds: 3

4
type: CHEBI_33250
element: element/3/
xcoord: 4.4372
ycoord: -2.7247
zcoord: 0.0000
singlebonds: 3

5
type: CHEBI_33250
element: element/4/
xcoord: 3.7147
ycoord: 3.2031
zcoord: 0.0000
singlebonds: 3

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singlebonds: 4

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singlebonds: 4

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xcoord: 2.3420
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singlebonds: 4

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xcoord: 5.1137
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singlebonds: 4

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type: CHEBI_33250
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singlebonds: 4

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singlebonds: 4

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singlebonds: 2
doublebonds: 1

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doublebonds: 1

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singlebonds: 1

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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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zcoord: 0.0000
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singlebonds: 1

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singlebonds: 1

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singlebonds: 1

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/25/

2
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atoms: atom/20/

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Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/