https://scidata.unf.edu/facet/00004965
generated at: 2022-12-09 19:52:21.246061
version: 2

SciData JSON-LD chemical twin file for 7-fluoro-3-(5-methoxy-4,6-dimethylpyridin-2-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
type: scidataFramework
uid: chalklab_chemtwin_DJUIWDIVXGOXBA-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/DJUIWDIVXGOXBA-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-3-(5-methoxy-4,6-dimethylpyridin-2-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
iupacname: 7-fluoro-3-(5-methoxy-4,6-dimethylpyridin-2-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
formula: C26H22FN5O
molweight: 439.5
monoisotopicmass: 439.181
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C26H22FN5O/c1-15-10-22(31-16(2)24(15)33-3)26(20-8-5-9-21(27)23(20)25(28)32-26)19-7-4-6-17(11-19)18-12-29-14-30-13-18/h4-14H,1-3H3,(H2,28,32)
inchikey: DJUIWDIVXGOXBA-UHFFFAOYSA-N
ismiles: COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)nc1C
pubchem: 46202743

descriptor
type: CHEMINF_000123
heavy atom: 33
atom chiral: 1
bond chiral: 0
isotope atom: 0
h bond acceptor: 6
h bond donor: 1
rotatable bond: 4
covalent unit: 1
tautomers: -1
aromatic rings: 4
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0001346
chemont: CHEMONTID:0000075
chemont: CHEMONTID:0002308
chemont: CHEMONTID:0000127
chemont: CHEMONTID:0000128
chemont: CHEMONTID:0001031
chemont: CHEMONTID:0001045
chemont: CHEMONTID:0001517
chemont: CHEMONTID:0002279
chemont: CHEMONTID:0002449
chemont: CHEMONTID:0003152
chemont: CHEMONTID:0003633
chemont: CHEMONTID:0003886
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004152

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: 4.7136
ycoord: -3.0358
zcoord: 0.0000
singlebonds: 1

2
type: CHEBI_33250
element: element/2/
xcoord: 10.5047
ycoord: 0.1802
zcoord: 0.0000
singlebonds: 2

3
type: CHEBI_33250
element: element/3/
xcoord: 7.1095
ycoord: -1.0358
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

4
type: CHEBI_33250
element: element/3/
xcoord: 8.1070
ycoord: -0.9383
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

5
type: CHEBI_33250
element: element/3/
xcoord: 6.8366
ycoord: -2.7910
zcoord: 0.0000
singlebonds: 3

6
type: CHEBI_33250
element: element/3/
xcoord: 2.3074
ycoord: 1.5589
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

7
type: CHEBI_33250
element: element/3/
xcoord: 2.6704
ycoord: 3.2525
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

8
type: CHEBI_33250
element: element/4/
xcoord: 5.5797
ycoord: -0.5358
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/4/
xcoord: 6.2185
ycoord: 0.7205
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 7.5206
ycoord: -0.1283
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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doublebonds: 1

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xcoord: 6.5259
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 4.7136
ycoord: -0.0358
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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element: element/4/
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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element: element/4/
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ycoord: 0.7846
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 6.8889
ycoord: 1.4625
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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element: element/4/
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ycoord: -2.0358
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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element: element/4/
xcoord: 8.9236
ycoord: 0.8874
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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zcoord: 0.0000
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doublebonds: 1

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xcoord: 3.8476
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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element: element/4/
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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element: element/4/
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singlebonds: 2
doublebonds: 1

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singlebonds: 2
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type: CHEBI_33250
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singlebonds: 2
doublebonds: 1

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element: element/4/
xcoord: 5.6038
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
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xcoord: 9.3319
ycoord: 1.8002
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 3.9556
ycoord: 2.0913
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
element: element/4/
xcoord: 9.6881
ycoord: -1.6455
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 3.2852
ycoord: 1.3493
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
element: element/4/
xcoord: 3.6482
ycoord: 3.0429
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 11.0911
ycoord: -0.6299
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

32
type: CHEBI_33250
element: element/4/
xcoord: 2.0000
ycoord: 2.5105
zcoord: 0.0000
singlebonds: 4

33
type: CHEBI_33250
element: element/5/
xcoord: 4.7136
ycoord: 0.5842
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

34
type: CHEBI_33250
element: element/5/
xcoord: 4.8251
ycoord: 0.4701
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/5/
xcoord: 7.5654
ycoord: 1.2868
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/5/
xcoord: 7.4952
ycoord: 1.3326
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/5/
xcoord: 3.3107
ycoord: -0.2258
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/5/
xcoord: 3.3107
ycoord: -1.8458
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/5/
xcoord: 6.9972
ycoord: 2.8741
zcoord: 0.0000
singlebonds: 1

40
type: CHEBI_33250
element: element/5/
xcoord: 7.4432
ycoord: -2.9189
zcoord: 0.0000
singlebonds: 1

41
type: CHEBI_33250
element: element/5/
xcoord: 6.4225
ycoord: -3.2525
zcoord: 0.0000
singlebonds: 1

42
type: CHEBI_33250
element: element/5/
xcoord: 5.4132
ycoord: 3.2137
zcoord: 0.0000
singlebonds: 1

43
type: CHEBI_33250
element: element/5/
xcoord: 9.8979
ycoord: 1.5471
zcoord: 0.0000
singlebonds: 1

44
type: CHEBI_33250
element: element/5/
xcoord: 9.5851
ycoord: 2.3662
zcoord: 0.0000
singlebonds: 1

45
type: CHEBI_33250
element: element/5/
xcoord: 8.7660
ycoord: 2.0534
zcoord: 0.0000
singlebonds: 1

46
type: CHEBI_33250
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xcoord: 9.1858
ycoord: -2.0091
zcoord: 0.0000
singlebonds: 1

47
type: CHEBI_33250
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xcoord: 10.0516
ycoord: -2.1477
zcoord: 0.0000
singlebonds: 1

48
type: CHEBI_33250
element: element/5/
xcoord: 10.1903
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zcoord: 0.0000
singlebonds: 1

49
type: CHEBI_33250
element: element/5/
xcoord: 3.4757
ycoord: 0.7594
zcoord: 0.0000
singlebonds: 1

50
type: CHEBI_33250
element: element/5/
xcoord: 4.0639
ycoord: 3.5029
zcoord: 0.0000
singlebonds: 1

51
type: CHEBI_33250
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ycoord: -0.9934
zcoord: 0.0000
singlebonds: 1

52
type: CHEBI_33250
element: element/5/
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zcoord: 0.0000
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53
type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

54
type: CHEBI_33250
element: element/5/
xcoord: 1.3938
ycoord: 2.6405
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/18/

2
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atoms: atom/2/
atoms: atom/24/

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type: SIO_011118
order: 2
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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/