https://scidata.unf.edu/facet/00005805
generated at: 2022-12-10 01:58:31.517092
version: 2

SciData JSON-LD chemical twin file for 7-fluoro-1-[2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one
type: scidataFramework
uid: chalklab_chemtwin_HKZHDSLUFGVTQW-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/HKZHDSLUFGVTQW-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_24061
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: 7-fluoro-1-[2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one
iupacname: 7-fluoro-1-[2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one
formula: C22H20F4N6O
molweight: 460.4
monoisotopicmass: 460.163
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C22H20F4N6O/c23-15-12-19-17(27-13-15)3-4-20(33)32(19)10-7-30-5-8-31(9-6-30)21-28-16-2-1-14(22(24,25)26)11-18(16)29-21/h1-4,11-13H,5-10H2,(H,28,29)
inchikey: HKZHDSLUFGVTQW-UHFFFAOYSA-N
pubchem: 118709264

descriptor
type: CHEMINF_000123
heavy atom: 33
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 9
h bond donor: 1
rotatable bond: 4
covalent unit: 1
tautomers: -1
aromatic rings: 4
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0002389
chemont: CHEMONTID:0000189
chemont: CHEMONTID:0003359
chemont: CHEMONTID:0000160
chemont: CHEMONTID:0000294
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0001027
chemont: CHEMONTID:0001031
chemont: CHEMONTID:0001160
chemont: CHEMONTID:0001225
chemont: CHEMONTID:0001517
chemont: CHEMONTID:0001857
chemont: CHEMONTID:0002239
chemont: CHEMONTID:0002448
chemont: CHEMONTID:0003357
chemont: CHEMONTID:0003901
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557

1
type: NCIT C1940
name: Fluorine
element: obo:CHEBI_24061

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: 8.2622
ycoord: 4.2055
zcoord: 0.0000
singlebonds: 1

2
type: CHEBI_33250
element: element/1/
xcoord: 2.3660
ycoord: -6.2643
zcoord: 0.0000
singlebonds: 1

3
type: CHEBI_33250
element: element/1/
xcoord: 3.7320
ycoord: -5.8983
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/1/
xcoord: 2.0000
ycoord: -4.8983
zcoord: 0.0000
singlebonds: 1

5
type: CHEBI_33250
element: element/2/
xcoord: 3.0000
ycoord: 4.2296
zcoord: 0.0000
doublebonds: 1

6
type: CHEBI_33250
element: element/3/
xcoord: 3.8660
ycoord: 1.7296
zcoord: 0.0000
singlebonds: 3

7
type: CHEBI_33250
element: element/3/
xcoord: 3.8660
ycoord: -0.2704
zcoord: 0.0000
singlebonds: 3

8
type: CHEBI_33250
element: element/3/
xcoord: 4.7320
ycoord: 4.2296
zcoord: 0.0000
singlebonds: 3

9
type: CHEBI_33250
element: element/3/
xcoord: 3.0613
ycoord: -1.8540
zcoord: 0.0000
singlebonds: 3

10
type: CHEBI_33250
element: element/3/
xcoord: 4.6708
ycoord: -1.8540
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 6.4920
ycoord: 6.2643
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

12
type: CHEBI_33250
element: element/4/
xcoord: 3.0000
ycoord: 1.2296
zcoord: 0.0000
singlebonds: 4

13
type: CHEBI_33250
element: element/4/
xcoord: 4.7320
ycoord: 1.2296
zcoord: 0.0000
singlebonds: 4

14
type: CHEBI_33250
element: element/4/
xcoord: 3.0000
ycoord: 0.2296
zcoord: 0.0000
singlebonds: 4

15
type: CHEBI_33250
element: element/4/
xcoord: 4.7320
ycoord: 0.2296
zcoord: 0.0000
singlebonds: 4

16
type: CHEBI_33250
element: element/4/
xcoord: 3.8660
ycoord: 2.7296
zcoord: 0.0000
singlebonds: 4

17
type: CHEBI_33250
element: element/4/
xcoord: 4.7320
ycoord: 3.2296
zcoord: 0.0000
singlebonds: 4

18
type: CHEBI_33250
element: element/4/
xcoord: 3.8660
ycoord: -1.2704
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

19
type: CHEBI_33250
element: element/4/
xcoord: 3.3660
ycoord: -2.8002
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

20
type: CHEBI_33250
element: element/4/
xcoord: 4.3660
ycoord: -2.8002
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

21
type: CHEBI_33250
element: element/4/
xcoord: 5.5981
ycoord: 4.7296
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

22
type: CHEBI_33250
element: element/4/
xcoord: 3.8660
ycoord: 4.7296
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

23
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: -3.6662
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

24
type: CHEBI_33250
element: element/4/
xcoord: 5.5981
ycoord: 5.7296
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

25
type: CHEBI_33250
element: element/4/
xcoord: 4.8660
ycoord: -3.6662
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

26
type: CHEBI_33250
element: element/4/
xcoord: 3.3660
ycoord: -4.5322
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 3.8660
ycoord: 5.7296
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

28
type: CHEBI_33250
element: element/4/
xcoord: 6.4920
ycoord: 4.1950
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

29
type: CHEBI_33250
element: element/4/
xcoord: 4.7320
ycoord: 6.2296
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

30
type: CHEBI_33250
element: element/4/
xcoord: 4.3660
ycoord: -4.5322
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

31
type: CHEBI_33250
element: element/4/
xcoord: 7.3981
ycoord: 4.7088
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

32
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: -5.3983
zcoord: 0.0000
singlebonds: 4

33
type: CHEBI_33250
element: element/4/
xcoord: 7.3981
ycoord: 5.7504
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

34
type: CHEBI_33250
element: element/5/
xcoord: 2.7880
ycoord: 1.8122
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/5/
xcoord: 2.3894
ycoord: 1.1220
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/5/
xcoord: 5.3426
ycoord: 1.1220
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/5/
xcoord: 4.9441
ycoord: 1.8122
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/5/
xcoord: 2.3894
ycoord: 0.3373
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/5/
xcoord: 2.7880
ycoord: -0.3530
zcoord: 0.0000
singlebonds: 1

40
type: CHEBI_33250
element: element/5/
xcoord: 4.9441
ycoord: -0.3530
zcoord: 0.0000
singlebonds: 1

41
type: CHEBI_33250
element: element/5/
xcoord: 5.3426
ycoord: 0.3373
zcoord: 0.0000
singlebonds: 1

42
type: CHEBI_33250
element: element/5/
xcoord: 3.6540
ycoord: 3.3122
zcoord: 0.0000
singlebonds: 1

43
type: CHEBI_33250
element: element/5/
xcoord: 3.2554
ycoord: 2.6220
zcoord: 0.0000
singlebonds: 1

44
type: CHEBI_33250
element: element/5/
xcoord: 4.9441
ycoord: 2.6470
zcoord: 0.0000
singlebonds: 1

45
type: CHEBI_33250
element: element/5/
xcoord: 5.3426
ycoord: 3.3373
zcoord: 0.0000
singlebonds: 1

46
type: CHEBI_33250
element: element/5/
xcoord: 2.4720
ycoord: -1.6614
zcoord: 0.0000
singlebonds: 1

47
type: CHEBI_33250
element: element/5/
xcoord: 2.2460
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zcoord: 0.0000
singlebonds: 1

48
type: CHEBI_33250
element: element/5/
xcoord: 5.4860
ycoord: -3.6662
zcoord: 0.0000
singlebonds: 1

49
type: CHEBI_33250
element: element/5/
xcoord: 3.3291
ycoord: 6.0396
zcoord: 0.0000
singlebonds: 1

50
type: CHEBI_33250
element: element/5/
xcoord: 6.4848
ycoord: 3.5750
zcoord: 0.0000
singlebonds: 1

51
type: CHEBI_33250
element: element/5/
xcoord: 4.7320
ycoord: 6.8496
zcoord: 0.0000
singlebonds: 1

52
type: CHEBI_33250
element: element/5/
xcoord: 4.6760
ycoord: -5.0692
zcoord: 0.0000
singlebonds: 1

53
type: CHEBI_33250
element: element/5/
xcoord: 7.9338
ycoord: 6.0625
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/31/

2
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/32/

3
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/32/

4
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/32/

5
type: SIO_011118
order: 2
atoms: atom/5/
atoms: atom/22/

6
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/12/

7
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/13/

8
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/16/

9
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order: 1
atoms: atom/7/
atoms: atom/14/

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atoms: atom/15/

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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/