https://scidata.unf.edu/facet/00010057
generated at: 2022-12-10 23:56:56.060636
version: 2

SciData JSON-LD chemical twin file for 4-[4-[3-(2-methylpyrrolidin-1-yl)cyclobutyl]phenyl]benzonitrile
type: scidataFramework
uid: chalklab_chemtwin_DQUUMUHVZGIZNI-NPFVIJTESA-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/DQUUMUHVZGIZNI-NPFVIJTESA-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_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: 4-[4-[3-(2-methylpyrrolidin-1-yl)cyclobutyl]phenyl]benzonitrile
iupacname: 4-[4-[3-(2-methylpyrrolidin-1-yl)cyclobutyl]phenyl]benzonitrile
formula: C22H24N2
molweight: 316.4
monoisotopicmass: 316.194
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C22H24N2/c1-16-3-2-12-24(16)22-13-21(14-22)20-10-8-19(9-11-20)18-6-4-17(15-23)5-7-18/h4-11,16,21-22H,2-3,12-14H2,1H3/t16-,21-,22-/m1/s1
inchikey: DQUUMUHVZGIZNI-NPFVIJTESA-N
pubchem: 16666734

descriptor
type: CHEMINF_000123
heavy atom: 24
atom chiral: 1
bond chiral: 0
isotope atom: 0
h bond acceptor: 2
h bond donor: 0
rotatable bond: 3
covalent unit: 1
tautomers: -1
aromatic rings: 2

1
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

2
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

3
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 2.8660
ycoord: -5.9765
zcoord: 0.0000
singlebonds: 3

2
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: 3.4377
zcoord: 0.0000
triplebonds: 1

3
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: 2.0235
zcoord: 0.0000
singlebonds: 4

4
type: CHEBI_33250
element: element/2/
xcoord: 2.1589
ycoord: 2.7306
zcoord: 0.0000
singlebonds: 4

5
type: CHEBI_33250
element: element/2/
xcoord: 3.5731
ycoord: 2.7306
zcoord: 0.0000
singlebonds: 4

6
type: CHEBI_33250
element: element/2/
xcoord: 2.0570
ycoord: 5.0255
zcoord: 0.0000
singlebonds: 4

7
type: CHEBI_33250
element: element/2/
xcoord: 3.3660
ycoord: 5.9765
zcoord: 0.0000
singlebonds: 4

8
type: CHEBI_33250
element: element/2/
xcoord: 2.3660
ycoord: 5.9765
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: 1.0235
zcoord: 0.0000
singlebonds: 4

10
type: CHEBI_33250
element: element/2/
xcoord: 4.6261
ycoord: 4.7164
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
element: element/2/
xcoord: 3.7320
ycoord: 0.5235
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
xcoord: 2.0000
ycoord: 0.5235
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
element: element/2/
xcoord: 3.7320
ycoord: -0.4765
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
xcoord: 2.0000
ycoord: -0.4765
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: -0.9765
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: -1.9765
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
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ycoord: -2.4765
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
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xcoord: 3.7320
ycoord: -2.4765
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
xcoord: 3.7320
ycoord: -3.4765
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
xcoord: 2.8660
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/2/
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ycoord: -4.9765
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

23
type: CHEBI_33250
element: element/3/
xcoord: 3.4388
ycoord: 3.6750
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

24
type: CHEBI_33250
element: element/3/
xcoord: 3.4388
ycoord: 1.7862
zcoord: 0.0000
singlebonds: 1
triplebonds: 1

25
type: CHEBI_33250
element: element/3/
xcoord: 1.7205
ycoord: 3.1690
zcoord: 0.0000
singlebonds: 1

26
type: CHEBI_33250
element: element/3/
xcoord: 1.7205
ycoord: 2.2922
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 4.0115
ycoord: 2.2922
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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xcoord: 4.0115
ycoord: 3.1690
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 3.7720
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zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/3/
xcoord: 1.4906
ycoord: 5.2777
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/3/
xcoord: 1.7470
ycoord: 4.4885
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/3/
xcoord: 3.9725
ycoord: 6.1054
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/3/
xcoord: 3.3012
ycoord: 6.5931
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
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zcoord: 0.0000
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type: CHEBI_33250
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zcoord: 0.0000
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type: CHEBI_33250
element: element/3/
xcoord: 4.4345
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
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ycoord: 4.5249
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
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zcoord: 0.0000
singlebonds: 1

41
type: CHEBI_33250
element: element/3/
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
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ycoord: -2.1665
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 4.2690
ycoord: -2.1665
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 1.4631
ycoord: -3.7865
zcoord: 0.0000
singlebonds: 1

46
type: CHEBI_33250
element: element/3/
xcoord: 4.2690
ycoord: -3.7865
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/3/

2
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order: 1
atoms: atom/1/
atoms: atom/7/

3
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order: 1
atoms: atom/1/
atoms: atom/8/

4
type: SIO_011118
order: 3
atoms: atom/2/
atoms: atom/24/

5
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/5/

6
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/6/

7
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/25/

8
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/5/

9
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order: 1
atoms: atom/4/
atoms: atom/6/

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order: 1
atoms: atom/4/
atoms: atom/11/

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type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/26/

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type: SIO_011118
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atoms: atom/5/
atoms: atom/27/

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order: 1
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atoms: atom/28/

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order: 1
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atoms: atom/9/

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atoms: atom/32/

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41
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51
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order: 1
atoms: atom/23/
atoms: atom/24/

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/