https://scidata.unf.edu/facet/00006199
generated at: 2022-12-10 09:54:48.732783
version: 2

SciData JSON-LD chemical twin file for [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
type: scidataFramework
uid: chalklab_chemtwin_DHRKQJQSMYHSPN-GFCCVEGCSA-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/DHRKQJQSMYHSPN-GFCCVEGCSA-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_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: [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
iupacname: [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
formula: C20H18N6OS2
molweight: 422.5
monoisotopicmass: 422.098
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C20H18N6OS2/c1-12-17-22-23-18(19-21-13(2)24-29-19)26(17)10-9-25(12)20(27)15-7-5-14(6-8-15)16-4-3-11-28-16/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1
inchikey: DHRKQJQSMYHSPN-GFCCVEGCSA-N
ismiles: Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
pubchem: 71549769

descriptor
type: CHEMINF_000123
heavy atom: 29
atom chiral: 1
bond chiral: 0
isotope atom: 0
h bond acceptor: 7
h bond donor: 0
rotatable bond: 3
covalent unit: 1
tautomers: -1
aromatic rings: 4
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0000313
chemont: CHEMONTID:0000067
chemont: CHEMONTID:0000093
chemont: CHEMONTID:0000097
chemont: CHEMONTID:0000099
chemont: CHEMONTID:0000178
chemont: CHEMONTID:0000278
chemont: CHEMONTID:0000321
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0001664
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150

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

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: 10.3154
ycoord: 1.7408
zcoord: 0.0000
singlebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 2.6691
ycoord: -0.2312
zcoord: 0.0000
singlebonds: 2

3
type: CHEBI_33250
element: element/2/
xcoord: 7.0468
ycoord: -2.8245
zcoord: 0.0000
doublebonds: 1

4
type: CHEBI_33250
element: element/3/
xcoord: 7.9128
ycoord: -1.3245
zcoord: 0.0000
singlebonds: 3

5
type: CHEBI_33250
element: element/3/
xcoord: 9.6448
ycoord: -0.3245
zcoord: 0.0000
singlebonds: 3

6
type: CHEBI_33250
element: element/3/
xcoord: 10.5911
ycoord: -1.6292
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

7
type: CHEBI_33250
element: element/3/
xcoord: 11.1747
ycoord: -0.8245
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

8
type: CHEBI_33250
element: element/3/
xcoord: 11.8533
ycoord: 1.2381
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 10.9045
ycoord: 2.5488
zcoord: 0.0000
singlebonds: 1
doublebonds: 1

10
type: CHEBI_33250
element: element/4/
xcoord: 7.9128
ycoord: -0.3245
zcoord: 0.0000
singlebonds: 3

11
type: CHEBI_33250
element: element/4/
xcoord: 8.7788
ycoord: 0.1755
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/4/
xcoord: 9.6448
ycoord: -1.3245
zcoord: 0.0000
singlebonds: 4

13
type: CHEBI_33250
element: element/4/
xcoord: 8.7788
ycoord: -2.8245
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

14
type: CHEBI_33250
element: element/4/
xcoord: 10.5911
ycoord: -0.0198
zcoord: 0.0000
singlebonds: 3

15
type: CHEBI_33250
element: element/4/
xcoord: 7.0468
ycoord: -1.8245
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

16
type: CHEBI_33250
element: element/4/
xcoord: 6.1808
ycoord: -1.3245
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

17
type: CHEBI_33250
element: element/4/
xcoord: 10.9017
ycoord: 0.9308
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

18
type: CHEBI_33250
element: element/4/
xcoord: 6.1808
ycoord: -0.3245
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

19
type: CHEBI_33250
element: element/4/
xcoord: 5.3147
ycoord: -1.8245
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

20
type: CHEBI_33250
element: element/4/
xcoord: 5.3147
ycoord: 0.1755
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

21
type: CHEBI_33250
element: element/4/
xcoord: 4.4487
ycoord: -1.3245
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

22
type: CHEBI_33250
element: element/4/
xcoord: 4.4487
ycoord: -0.3245
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

23
type: CHEBI_33250
element: element/4/
xcoord: 11.8551
ycoord: 2.2381
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

24
type: CHEBI_33250
element: element/4/
xcoord: 3.5827
ycoord: 0.1755
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

25
type: CHEBI_33250
element: element/4/
xcoord: 12.6651
ycoord: 2.8245
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

26
type: CHEBI_33250
element: element/4/
xcoord: 3.4782
ycoord: 1.1700
zcoord: 0.0000
singlebonds: 4

27
type: CHEBI_33250
element: element/4/
xcoord: 2.5000
ycoord: 1.3779
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

28
type: CHEBI_33250
element: element/4/
xcoord: 2.0000
ycoord: 0.5119
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

29
type: CHEBI_33250
element: element/5/
xcoord: 8.2419
ycoord: -2.1345
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

30
type: CHEBI_33250
element: element/5/
xcoord: 7.7008
ycoord: 0.2581
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/5/
xcoord: 7.3022
ycoord: -0.4322
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/5/
xcoord: 9.1774
ycoord: 0.6504
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/5/
xcoord: 8.3803
ycoord: 0.6504
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/5/
xcoord: 8.1588
ycoord: -2.8245
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/5/
xcoord: 8.7788
ycoord: -3.4445
zcoord: 0.0000
singlebonds: 1

36
type: CHEBI_33250
element: element/5/
xcoord: 9.3988
ycoord: -2.8245
zcoord: 0.0000
singlebonds: 1

37
type: CHEBI_33250
element: element/5/
xcoord: 6.7177
ycoord: -0.0145
zcoord: 0.0000
singlebonds: 1

38
type: CHEBI_33250
element: element/5/
xcoord: 5.3147
ycoord: -2.4445
zcoord: 0.0000
singlebonds: 1

39
type: CHEBI_33250
element: element/5/
xcoord: 5.3147
ycoord: 0.7955
zcoord: 0.0000
singlebonds: 1

40
type: CHEBI_33250
element: element/5/
xcoord: 3.9118
ycoord: -1.6345
zcoord: 0.0000
singlebonds: 1

41
type: CHEBI_33250
element: element/5/
xcoord: 13.0286
ycoord: 2.3223
zcoord: 0.0000
singlebonds: 1

42
type: CHEBI_33250
element: element/5/
xcoord: 13.1673
ycoord: 3.1881
zcoord: 0.0000
singlebonds: 1

43
type: CHEBI_33250
element: element/5/
xcoord: 12.3015
ycoord: 3.3267
zcoord: 0.0000
singlebonds: 1

44
type: CHEBI_33250
element: element/5/
xcoord: 3.9389
ycoord: 1.5849
zcoord: 0.0000
singlebonds: 1

45
type: CHEBI_33250
element: element/5/
xcoord: 2.2478
ycoord: 1.9443
zcoord: 0.0000
singlebonds: 1

46
type: CHEBI_33250
element: element/5/
xcoord: 1.3834
ycoord: 0.4471
zcoord: 0.0000
singlebonds: 1

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

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/18/

3
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/25/

4
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/29/

5
type: SIO_011118
order: 2
atoms: atom/3/
atoms: atom/16/

6
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/10/

7
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/11/

8
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/16/

9
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/12/

10
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/13/

11
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/15/

12
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/7/

13
type: SIO_011118
order: 2
atoms: atom/6/
atoms: atom/13/

14
type: SIO_011118
order: 2
atoms: atom/7/
atoms: atom/15/

15
type: SIO_011118
order: 2
atoms: atom/8/
atoms: atom/18/

16
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/24/

17
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order: 2
atoms: atom/9/
atoms: atom/24/

18
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/13/

19
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/30/

20
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/12/

21
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order: 1
atoms: atom/11/
atoms: atom/31/

22
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order: 1
atoms: atom/11/
atoms: atom/32/

23
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/33/

24
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order: 1
atoms: atom/12/
atoms: atom/34/

25
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order: 1
atoms: atom/14/
atoms: atom/35/

26
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atoms: atom/36/

27
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order: 1
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atoms: atom/37/

28
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30
type: SIO_011118
order: 2
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31
type: SIO_011118
order: 1
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atoms: atom/20/

32
type: SIO_011118
order: 1
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atoms: atom/21/

33
type: SIO_011118
order: 1
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atoms: atom/38/

34
type: SIO_011118
order: 2
atoms: atom/20/
atoms: atom/22/

35
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order: 1
atoms: atom/20/
atoms: atom/39/

36
type: SIO_011118
order: 2
atoms: atom/21/
atoms: atom/23/

37
type: SIO_011118
order: 1
atoms: atom/21/
atoms: atom/40/

38
type: SIO_011118
order: 1
atoms: atom/22/
atoms: atom/23/

39
type: SIO_011118
order: 1
atoms: atom/22/
atoms: atom/41/

40
type: SIO_011118
order: 1
atoms: atom/23/
atoms: atom/25/

41
type: SIO_011118
order: 1
atoms: atom/24/
atoms: atom/26/

42
type: SIO_011118
order: 2
atoms: atom/25/
atoms: atom/27/

43
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order: 1
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order: 1
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47
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order: 1
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48
type: SIO_011118
order: 2
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49
type: SIO_011118
order: 1
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50
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order: 1
atoms: atom/29/
atoms: atom/47/

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/