https://scidata.unf.edu/facet/00004904
generated at: 2022-12-11 12:27:33.887283
version: 2

SciData JSON-LD chemical twin file for N-[2-[3-[[4-hydroxy-4-(5-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
type: scidataFramework
uid: chalklab_chemtwin_HXIUUHJTOUYZOH-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/HXIUUHJTOUYZOH-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-[2-[3-[[4-hydroxy-4-(5-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
iupacname: N-[2-[3-[[4-hydroxy-4-(5-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
formula: C26H31F3N4O3
molweight: 504.5
monoisotopicmass: 504.235
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C26H31F3N4O3/c1-17-5-6-22(30-14-17)25(36)10-7-20(8-11-25)32-21-9-12-33(16-21)23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,20-21,32,36H,7-12,15-16H2,1H3,(H,31,35)/t20-,21-,25-/m0/s1
inchikey: HXIUUHJTOUYZOH-UHFFFAOYSA-N
pubchem: 57803283

descriptor
type: CHEMINF_000123
heavy atom: 36
atom chiral: 1
bond chiral: 0
isotope atom: 0
h bond acceptor: 8
h bond donor: 3
rotatable bond: 6
covalent unit: 1
tautomers: -1
aromatic rings: 2
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0002448
chemont: CHEMONTID:0002279
chemont: CHEMONTID:0000176
chemont: CHEMONTID:0000178
chemont: CHEMONTID:0000179
chemont: CHEMONTID:0000321
chemont: CHEMONTID:0001027
chemont: CHEMONTID:0001189
chemont: CHEMONTID:0001292
chemont: CHEMONTID:0001517
chemont: CHEMONTID:0001663
chemont: CHEMONTID:0001664
chemont: CHEMONTID:0001670
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0002228
chemont: CHEMONTID:0002309
chemont: CHEMONTID:0002647
chemont: CHEMONTID:0002674
chemont: CHEMONTID:0003023
chemont: CHEMONTID:0003899
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004152
chemont: CHEMONTID:0004551
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: 4.7579
ycoord: -7.2284
zcoord: 0.0000
singlebonds: 1

2
type: CHEBI_33250
element: element/1/
xcoord: 3.3611
ycoord: -7.0072
zcoord: 0.0000
singlebonds: 1

3
type: CHEBI_33250
element: element/1/
xcoord: 4.9791
ycoord: -5.8316
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 8.0592
ycoord: 4.6303
zcoord: 0.0000
singlebonds: 2

5
type: CHEBI_33250
element: element/2/
xcoord: 6.7916
ycoord: -2.6607
zcoord: 0.0000
doublebonds: 1

6
type: CHEBI_33250
element: element/2/
xcoord: 3.2202
ycoord: -2.1652
zcoord: 0.0000
doublebonds: 1

7
type: CHEBI_33250
element: element/3/
xcoord: 8.5592
ycoord: 0.7643
zcoord: 0.0000
singlebonds: 3

8
type: CHEBI_33250
element: element/3/
xcoord: 6.6105
ycoord: -0.9381
zcoord: 0.0000
singlebonds: 3

9
type: CHEBI_33250
element: element/3/
xcoord: 8.5592
ycoord: 5.4964
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 4.8025
ycoord: -2.8697
zcoord: 0.0000
singlebonds: 3

11
type: CHEBI_33250
element: element/4/
xcoord: 8.5592
ycoord: 1.7643
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/4/
xcoord: 8.5592
ycoord: 3.7643
zcoord: 0.0000
singlebonds: 4

13
type: CHEBI_33250
element: element/4/
xcoord: 9.4252
ycoord: 2.2643
zcoord: 0.0000
singlebonds: 4

14
type: CHEBI_33250
element: element/4/
xcoord: 7.6932
ycoord: 2.2643
zcoord: 0.0000
singlebonds: 4

15
type: CHEBI_33250
element: element/4/
xcoord: 9.4252
ycoord: 3.2643
zcoord: 0.0000
singlebonds: 4

16
type: CHEBI_33250
element: element/4/
xcoord: 7.6932
ycoord: 3.2643
zcoord: 0.0000
singlebonds: 4

17
type: CHEBI_33250
element: element/4/
xcoord: 6.7796
ycoord: 0.6710
zcoord: 0.0000
singlebonds: 4

18
type: CHEBI_33250
element: element/4/
xcoord: 7.5887
ycoord: -0.7302
zcoord: 0.0000
singlebonds: 4

19
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xcoord: 6.1105
ycoord: -0.0721
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
element: element/4/
xcoord: 9.0592
ycoord: 4.6303
zcoord: 0.0000
singlebonds: 4

21
type: CHEBI_33250
element: element/4/
xcoord: 6.2038
ycoord: -1.8517
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

22
type: CHEBI_33250
element: element/4/
xcoord: 10.0592
ycoord: 4.6303
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 5.2092
ycoord: -1.9562
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

24
type: CHEBI_33250
element: element/4/
xcoord: 10.5592
ycoord: 5.4964
zcoord: 0.0000
singlebonds: 4

25
type: CHEBI_33250
element: element/4/
xcoord: 9.0592
ycoord: 6.3624
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 10.0592
ycoord: 6.3624
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 10.5592
ycoord: 7.2284
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
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xcoord: 3.8080
ycoord: -2.9743
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
element: element/4/
xcoord: 3.4013
ycoord: -3.8878
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

30
type: CHEBI_33250
element: element/4/
xcoord: 3.9890
ycoord: -4.6968
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 2.4067
ycoord: -3.9923
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
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xcoord: 3.5823
ycoord: -5.6104
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 2.0000
ycoord: -4.9059
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

34
type: CHEBI_33250
element: element/4/
xcoord: 2.5878
ycoord: -5.7149
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

35
type: CHEBI_33250
element: element/4/
xcoord: 4.1701
ycoord: -6.4194
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

36
type: CHEBI_33250
element: element/5/
xcoord: 8.0223
ycoord: 1.4543
zcoord: 0.0000
singlebonds: 4

37
type: CHEBI_33250
element: element/5/
xcoord: 9.6373
ycoord: 1.6817
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/5/
xcoord: 10.0358
ycoord: 2.3720
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 7.0826
ycoord: 2.3720
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 7.4811
ycoord: 1.6817
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 8.2132
ycoord: -0.0734
zcoord: 0.0000
singlebonds: 1

42
type: CHEBI_33250
element: element/5/
xcoord: 10.0358
ycoord: 3.1566
zcoord: 0.0000
singlebonds: 1

43
type: CHEBI_33250
element: element/5/
xcoord: 9.6373
ycoord: 3.8469
zcoord: 0.0000
singlebonds: 1

44
type: CHEBI_33250
element: element/5/
xcoord: 7.4811
ycoord: 3.8469
zcoord: 0.0000
singlebonds: 1

45
type: CHEBI_33250
element: element/5/
xcoord: 7.0826
ycoord: 3.1566
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 9.0962
ycoord: 0.4543
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 7.0896
ycoord: 1.2080
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 6.2780
ycoord: 1.0355
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/5/
xcoord: 7.6535
ycoord: -1.3468
zcoord: 0.0000
singlebonds: 1

50
type: CHEBI_33250
element: element/5/
xcoord: 8.2087
ycoord: -0.7302
zcoord: 0.0000
singlebonds: 1

51
type: CHEBI_33250
element: element/5/
xcoord: 5.6956
ycoord: 0.3887
zcoord: 0.0000
singlebonds: 1

52
type: CHEBI_33250
element: element/5/
xcoord: 5.6089
ycoord: -0.4365
zcoord: 0.0000
singlebonds: 1

53
type: CHEBI_33250
element: element/5/
xcoord: 7.4392
ycoord: 4.6303
zcoord: 0.0000
singlebonds: 1

54
type: CHEBI_33250
element: element/5/
xcoord: 10.3692
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zcoord: 0.0000
singlebonds: 1

55
type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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

57
type: CHEBI_33250
element: element/5/
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ycoord: 5.4964
zcoord: 0.0000
singlebonds: 1

58
type: CHEBI_33250
element: element/5/
xcoord: 8.7492
ycoord: 6.8993
zcoord: 0.0000
singlebonds: 1

59
type: CHEBI_33250
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xcoord: 5.1669
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zcoord: 0.0000
singlebonds: 1

60
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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63
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zcoord: 0.0000
singlebonds: 1

64
type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

65
type: CHEBI_33250
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ycoord: -4.9707
zcoord: 0.0000
singlebonds: 1

66
type: CHEBI_33250
element: element/5/
xcoord: 2.3356
ycoord: -6.2813
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/36/

2
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/36/

3
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4
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order: 1
atoms: atom/4/
atoms: atom/12/

5
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order: 1
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atoms: atom/54/

6
type: SIO_011118
order: 2
atoms: atom/5/
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7
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order: 2
atoms: atom/6/
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order: 1
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atoms: atom/11/

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order: 1
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atoms: atom/15/

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atoms: atom/47/

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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/