https://scidata.unf.edu/facet/00005406
generated at: 2022-12-09 20:32:31.271940
version: 2

SciData JSON-LD chemical twin file for 7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
type: scidataFramework
uid: chalklab_chemtwin_AXPYIOMRILIFDB-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/AXPYIOMRILIFDB-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_26833
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-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
iupacname: 7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
formula: C17H18N4S
molweight: 310.4
monoisotopicmass: 310.125
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C17H18N4S/c18-17-20-15-9-12-4-7-21(11-14-3-1-2-6-19-14)8-5-13(12)10-16(15)22-17/h1-3,6,9-10H,4-5,7-8,11H2,(H2,18,20)
inchikey: AXPYIOMRILIFDB-UHFFFAOYSA-N
ismiles: Nc1nc2cc3c(cc2s1)CCN(Cc1ccccn1)CC3
pubchem: 71541179

descriptor
type: CHEMINF_000123
heavy atom: 22
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 5
h bond donor: 1
rotatable bond: 2
covalent unit: 1
tautomers: -1
aromatic rings: 3
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0000293
chemont: CHEMONTID:0000069
chemont: CHEMONTID:0000311
chemont: CHEMONTID:0002239
chemont: CHEMONTID:0002448
chemont: CHEMONTID:0002450
chemont: CHEMONTID:0003899
chemont: CHEMONTID:0004003
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004708

1
type: NCIT C1940
name: Sulfur
element: obo:CHEBI_26833

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: 4.1087
ycoord: -2.4052
zcoord: 0.0000
singlebonds: 2

2
type: CHEBI_33250
element: element/2/
xcoord: 2.7149
ycoord: -1.6004
zcoord: 0.0000
singlebonds: 3

3
type: CHEBI_33250
element: element/2/
xcoord: 7.8262
ycoord: 3.9112
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 2.6200
ycoord: -3.3742
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

5
type: CHEBI_33250
element: element/3/
xcoord: 6.3798
ycoord: 1.3695
zcoord: 0.0000
singlebonds: 3

6
type: CHEBI_33250
element: element/3/
xcoord: 4.8483
ycoord: 2.2537
zcoord: 0.0000
singlebonds: 4

7
type: CHEBI_33250
element: element/3/
xcoord: 6.0945
ycoord: 0.4311
zcoord: 0.0000
singlebonds: 4

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element: element/3/
xcoord: 4.1783
ycoord: 1.5375
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/3/
xcoord: 5.1840
ycoord: 0.0667
zcoord: 0.0000
singlebonds: 4

10
type: CHEBI_33250
element: element/3/
xcoord: 4.3179
ycoord: 0.5667
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 6.3262
ycoord: 3.0452
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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ycoord: -0.9333
zcoord: 0.0000
singlebonds: 4

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xcoord: 3.4519
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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element: element/3/
xcoord: 3.4519
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 8.8262
ycoord: 2.1791
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
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xcoord: 8.8262
ycoord: 3.9112
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/3/
xcoord: 9.3262
ycoord: 3.0452
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
element: element/4/
xcoord: 6.9177
ycoord: 1.0612
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

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type: CHEBI_33250
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xcoord: 6.8005
ycoord: 1.8249
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
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xcoord: 5.0324
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zcoord: 0.0000
singlebonds: 1

25
type: CHEBI_33250
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xcoord: 4.3123
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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type: CHEBI_33250
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zcoord: 0.0000
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type: CHEBI_33250
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zcoord: 0.0000
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type: CHEBI_33250
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singlebonds: 1

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type: CHEBI_33250
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zcoord: 0.0000
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type: CHEBI_33250
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type: CHEBI_33250
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singlebonds: 1

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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
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zcoord: 0.0000
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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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ycoord: -3.3742
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/4/
xcoord: 2.9300
ycoord: -3.9112
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/15/

2
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atoms: atom/2/
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order: 1
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type: SIO_011118
order: 2
atoms: atom/3/
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8
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/17/

9
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order: 2
atoms: atom/4/
atoms: atom/21/

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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/