https://scidata.unf.edu/facet/00007475
generated at: 2022-12-10 12:00:45.449367
version: 2

SciData JSON-LD chemical twin file for 5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-2-carboxamide
type: scidataFramework
uid: chalklab_chemtwin_DTTCWHFSSJMYLJ-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/DTTCWHFSSJMYLJ-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_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: 5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-2-carboxamide
iupacname: 5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-2-carboxamide
formula: C26H20N6O
molweight: 432.5
monoisotopicmass: 432.17
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C26H20N6O/c27-24(33)22-13-12-18(15-29-22)25-31-21-11-6-10-20(17-7-2-1-3-8-17)23(21)26(32-25)30-16-19-9-4-5-14-28-19/h1-15H,16H2,(H2,27,33)(H,30,31,32)
inchikey: DTTCWHFSSJMYLJ-UHFFFAOYSA-N
ismiles: NC(=O)c1ccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)cn1
pubchem: 68204942

descriptor
type: CHEMINF_000123
heavy atom: 33
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 6
h bond donor: 2
rotatable bond: 6
covalent unit: 1
tautomers: -1
aromatic rings: 5
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0001346
chemont: CHEMONTID:0000075
chemont: CHEMONTID:0000342
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0000347
chemont: CHEMONTID:0001262
chemont: CHEMONTID:0001326
chemont: CHEMONTID:0001662
chemont: CHEMONTID:0002279
chemont: CHEMONTID:0002314
chemont: CHEMONTID:0002458
chemont: CHEMONTID:0003886
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557
chemont: CHEMONTID:0004708
chemont: CHEMONTID:0004817

1
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

2
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

3
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

4
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 10.9359
ycoord: 2.3270
zcoord: 0.0000
doublebonds: 1

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type: CHEBI_33250
element: element/2/
xcoord: 6.2398
ycoord: -1.5389
zcoord: 0.0000
singlebonds: 3

3
type: CHEBI_33250
element: element/2/
xcoord: 6.6058
ycoord: -0.1729
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 5.7398
ycoord: 1.3270
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

5
type: CHEBI_33250
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ycoord: -2.4050
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

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zcoord: 0.0000
singlebonds: 1
doublebonds: 1

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element: element/2/
xcoord: 10.0699
ycoord: 3.8270
zcoord: 0.0000
singlebonds: 3

8
type: CHEBI_33250
element: element/3/
xcoord: 4.8737
ycoord: -0.1729
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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doublebonds: 1

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singlebonds: 2
doublebonds: 1

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singlebonds: 2
doublebonds: 1

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ycoord: 0.8479
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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xcoord: 7.2398
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zcoord: 0.0000
singlebonds: 4

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singlebonds: 2
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doublebonds: 1

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singlebonds: 2
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doublebonds: 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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xcoord: 2.5380
ycoord: -0.5058
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/4/
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ycoord: -2.0759
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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ycoord: 1.9817
zcoord: 0.0000
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type: CHEBI_33250
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ycoord: 1.1599
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/4/
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type: CHEBI_33250
element: element/4/
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zcoord: 0.0000
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41
type: CHEBI_33250
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zcoord: 0.0000
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42
type: CHEBI_33250
element: element/4/
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zcoord: 0.0000
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type: CHEBI_33250
element: element/4/
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 6.9349
ycoord: 2.6370
zcoord: 0.0000
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type: CHEBI_33250
element: element/4/
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zcoord: 0.0000
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singlebonds: 1

1
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/33/

2
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order: 1
atoms: atom/3/
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8
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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/