https://scidata.unf.edu/facet/00003719
generated at: 2022-12-11 12:17:50.559757
version: 2

SciData JSON-LD chemical twin file for N-[1-(4-ethoxycyclohexyl)azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
type: scidataFramework
uid: chalklab_chemtwin_CVZMFXLZFUQQCZ-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/CVZMFXLZFUQQCZ-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: N-[1-(4-ethoxycyclohexyl)azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
iupacname: N-[1-(4-ethoxycyclohexyl)azetidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide
formula: C21H28F3N5O2
molweight: 439.5
monoisotopicmass: 439.22
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C21H28F3N5O2/c1-2-31-16-6-4-15(5-7-16)29-11-14(12-29)26-19(30)10-25-20-17-9-13(21(22,23)24)3-8-18(17)27-28-20/h3,8-9,14-16H,2,4-7,10-12H2,1H3,(H,26,30)(H2,25,27,28)/t15-,16+
inchikey: CVZMFXLZFUQQCZ-UHFFFAOYSA-N
pubchem: 56675301

descriptor
type: CHEMINF_000123
heavy atom: 31
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 8
h bond donor: 3
rotatable bond: 7
covalent unit: 1
tautomers: -1
aromatic rings: 2
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000264
chemont: CHEMONTID:0000265
chemont: CHEMONTID:0000013
chemont: CHEMONTID:0000060
chemont: CHEMONTID:0000347
chemont: CHEMONTID:0002309
chemont: CHEMONTID:0000080
chemont: CHEMONTID:0000087
chemont: CHEMONTID:0000102
chemont: CHEMONTID:0001027
chemont: CHEMONTID:0001167
chemont: CHEMONTID:0001517
chemont: CHEMONTID:0001663
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0002239
chemont: CHEMONTID:0002448
chemont: CHEMONTID:0002458
chemont: CHEMONTID:0002674
chemont: CHEMONTID:0003886
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150

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: 3.3660
ycoord: -2.6228
zcoord: 0.0000
singlebonds: 1

2
type: CHEBI_33250
element: element/1/
xcoord: 2.0000
ycoord: -2.9889
zcoord: 0.0000
singlebonds: 1

3
type: CHEBI_33250
element: element/1/
xcoord: 2.3660
ycoord: -4.3549
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 10.9813
ycoord: 4.7262
zcoord: 0.0000
singlebonds: 2

5
type: CHEBI_33250
element: element/2/
xcoord: 7.3423
ycoord: -0.8326
zcoord: 0.0000
doublebonds: 1

6
type: CHEBI_33250
element: element/3/
xcoord: 9.7387
ycoord: 0.9241
zcoord: 0.0000
singlebonds: 3

7
type: CHEBI_33250
element: element/3/
xcoord: 8.9887
ycoord: -1.3707
zcoord: 0.0000
singlebonds: 3

8
type: CHEBI_33250
element: element/3/
xcoord: 6.7210
ycoord: -2.7336
zcoord: 0.0000
singlebonds: 3

9
type: CHEBI_33250
element: element/3/
xcoord: 6.9939
ycoord: -4.4889
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 6.4103
ycoord: -5.2936
zcoord: 0.0000
singlebonds: 3

11
type: CHEBI_33250
element: element/4/
xcoord: 10.0493
ycoord: 1.8746
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/4/
xcoord: 9.2993
ycoord: -0.4201
zcoord: 0.0000
singlebonds: 4

13
type: CHEBI_33250
element: element/4/
xcoord: 8.8469
ycoord: 0.4717
zcoord: 0.0000
singlebonds: 4

14
type: CHEBI_33250
element: element/4/
xcoord: 10.1911
ycoord: 0.0323
zcoord: 0.0000
singlebonds: 4

15
type: CHEBI_33250
element: element/4/
xcoord: 11.0278
ycoord: 2.0808
zcoord: 0.0000
singlebonds: 4

16
type: CHEBI_33250
element: element/4/
xcoord: 9.3815
ycoord: 2.6189
zcoord: 0.0000
singlebonds: 4

17
type: CHEBI_33250
element: element/4/
xcoord: 11.3385
ycoord: 3.0314
zcoord: 0.0000
singlebonds: 4

18
type: CHEBI_33250
element: element/4/
xcoord: 9.6921
ycoord: 3.5694
zcoord: 0.0000
singlebonds: 4

19
type: CHEBI_33250
element: element/4/
xcoord: 10.6706
ycoord: 3.7757
zcoord: 0.0000
singlebonds: 4

20
type: CHEBI_33250
element: element/4/
xcoord: 8.0102
ycoord: -1.5769
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

21
type: CHEBI_33250
element: element/4/
xcoord: 11.9598
ycoord: 4.9324
zcoord: 0.0000
singlebonds: 4

22
type: CHEBI_33250
element: element/4/
xcoord: 7.6995
ycoord: -2.5274
zcoord: 0.0000
singlebonds: 4

23
type: CHEBI_33250
element: element/4/
xcoord: 12.2705
ycoord: 5.8829
zcoord: 0.0000
singlebonds: 4

24
type: CHEBI_33250
element: element/4/
xcoord: 6.4103
ycoord: -3.6841
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

25
type: CHEBI_33250
element: element/4/
xcoord: 5.4641
ycoord: -3.9889
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

26
type: CHEBI_33250
element: element/4/
xcoord: 5.4641
ycoord: -4.9889
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

27
type: CHEBI_33250
element: element/4/
xcoord: 4.5981
ycoord: -3.4889
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 3.7320
ycoord: -3.9889
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

29
type: CHEBI_33250
element: element/4/
xcoord: 4.5981
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

30
type: CHEBI_33250
element: element/4/
xcoord: 3.7320
ycoord: -4.9889
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

31
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: -3.4889
zcoord: 0.0000
singlebonds: 4

32
type: CHEBI_33250
element: element/5/
xcoord: 9.4426
ycoord: 1.7468
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/5/
xcoord: 9.7701
ycoord: -0.8236
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/5/
xcoord: 8.5664
ycoord: 1.0246
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/5/
xcoord: 8.2940
ycoord: 0.1911
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/5/
xcoord: 10.4716
ycoord: -0.5206
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/5/
xcoord: 10.7440
ycoord: 0.3128
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/5/
xcoord: 11.0484
ycoord: 1.4612
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/5/
xcoord: 11.6416
ycoord: 1.9935
zcoord: 0.0000
singlebonds: 1

40
type: CHEBI_33250
element: element/5/
xcoord: 8.8346
ycoord: 2.9109
zcoord: 0.0000
singlebonds: 1

41
type: CHEBI_33250
element: element/5/
xcoord: 8.9989
ycoord: 2.1310
zcoord: 0.0000
singlebonds: 1

42
type: CHEBI_33250
element: element/5/
xcoord: 11.8854
ycoord: 2.7393
zcoord: 0.0000
singlebonds: 1

43
type: CHEBI_33250
element: element/5/
xcoord: 11.7210
ycoord: 3.5193
zcoord: 0.0000
singlebonds: 1

44
type: CHEBI_33250
element: element/5/
xcoord: 9.6716
ycoord: 4.1891
zcoord: 0.0000
singlebonds: 1

45
type: CHEBI_33250
element: element/5/
xcoord: 9.0783
ycoord: 3.6568
zcoord: 0.0000
singlebonds: 1

46
type: CHEBI_33250
element: element/5/
xcoord: 10.2566
ycoord: 4.2371
zcoord: 0.0000
singlebonds: 1

47
type: CHEBI_33250
element: element/5/
xcoord: 9.4027
ycoord: -1.8321
zcoord: 0.0000
singlebonds: 1

48
type: CHEBI_33250
element: element/5/
xcoord: 11.9804
ycoord: 4.3127
zcoord: 0.0000
singlebonds: 1

49
type: CHEBI_33250
element: element/5/
xcoord: 12.5736
ycoord: 4.8450
zcoord: 0.0000
singlebonds: 1

50
type: CHEBI_33250
element: element/5/
xcoord: 7.7201
ycoord: -3.1471
zcoord: 0.0000
singlebonds: 1

51
type: CHEBI_33250
element: element/5/
xcoord: 8.3133
ycoord: -2.6148
zcoord: 0.0000
singlebonds: 1

52
type: CHEBI_33250
element: element/5/
xcoord: 12.8598
ycoord: 5.6903
zcoord: 0.0000
singlebonds: 1

53
type: CHEBI_33250
element: element/5/
xcoord: 12.4631
ycoord: 6.4722
zcoord: 0.0000
singlebonds: 1

54
type: CHEBI_33250
element: element/5/
xcoord: 11.6812
ycoord: 6.0755
zcoord: 0.0000
singlebonds: 1

55
type: CHEBI_33250
element: element/5/
xcoord: 6.3069
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zcoord: 0.0000
singlebonds: 1

56
type: CHEBI_33250
element: element/5/
xcoord: 4.5981
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zcoord: 0.0000
singlebonds: 1

57
type: CHEBI_33250
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ycoord: -5.8829
zcoord: 0.0000
singlebonds: 1

58
type: CHEBI_33250
element: element/5/
xcoord: 4.5981
ycoord: -6.1089
zcoord: 0.0000
singlebonds: 1

59
type: CHEBI_33250
element: element/5/
xcoord: 3.1951
ycoord: -5.2989
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/31/

3
type: SIO_011118
order: 1
atoms: atom/3/
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4
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/19/

5
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/21/

6
type: SIO_011118
order: 2
atoms: atom/5/
atoms: atom/20/

7
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/11/

8
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/13/

9
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/14/

10
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order: 1
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atoms: atom/12/

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order: 1
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order: 1
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atoms: atom/47/

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order: 1
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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/