https://scidata.unf.edu/facet/00011120
generated at: 2022-12-12 16:06:28.530751
version: 2

SciData JSON-LD chemical twin file for (3aR,6aS)-4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
type: scidataFramework
uid: chalklab_chemtwin_FSEXTLBCZZWLNH-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/FSEXTLBCZZWLNH-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: (3aR,6aS)-4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
iupacname: (3aR,6aS)-4-methyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
formula: C5H8N4O2
molweight: 156.14
monoisotopicmass: 156.065
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C5H8N4O2/c1-9-3-2(7-5(9)11)6-4(10)8-3/h2-3H,1H3,(H,7,11)(H2,6,8,10)
inchikey: FSEXTLBCZZWLNH-UHFFFAOYSA-N
csmiles: CN1[C@H]2NC(=O)N[C@H]2NC1=O
ismiles: CN1[C@@H]2[C@@H](NC(=O)N2)NC1=O
casrn: 28889-54-5
pubchem: 3819039
dsstox: DTXSID20396856

descriptor
type: CHEMINF_000123
heavy atom: 11
atom chiral: 2
bond chiral: 0
isotope atom: 0
h bond acceptor: 2
h bond donor: 3
rotatable bond: 0
covalent unit: 1
tautomers: -1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0002491
chemont: CHEMONTID:0000250
chemont: CHEMONTID:0001149
chemont: CHEMONTID:0000278
chemont: CHEMONTID:0000517
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557

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: 2.0000
ycoord: -0.1807
zcoord: 0.0000
doublebonds: 1

2
type: CHEBI_33250
element: element/1/
xcoord: 7.0687
ycoord: -0.1807
zcoord: 0.0000
doublebonds: 1

3
type: CHEBI_33250
element: element/2/
xcoord: 3.5878
ycoord: 0.6283
zcoord: 0.0000
singlebonds: 3

4
type: CHEBI_33250
element: element/2/
xcoord: 3.5878
ycoord: -0.9897
zcoord: 0.0000
singlebonds: 3

5
type: CHEBI_33250
element: element/2/
xcoord: 5.4851
ycoord: 0.6240
zcoord: 0.0000
singlebonds: 3

6
type: CHEBI_33250
element: element/2/
xcoord: 5.4851
ycoord: -0.9854
zcoord: 0.0000
singlebonds: 3

7
type: CHEBI_33250
element: element/3/
xcoord: 3.0000
ycoord: -0.1807
zcoord: 0.0000
singlebonds: 4

8
type: CHEBI_33250
element: element/3/
xcoord: 6.0687
ycoord: -0.1807
zcoord: 0.0000
singlebonds: 4

9
type: CHEBI_33250
element: element/3/
xcoord: 3.2788
ycoord: 1.5794
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

10
type: CHEBI_33250
element: element/4/
xcoord: 4.5396
ycoord: 0.9393
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

11
type: CHEBI_33250
element: element/4/
xcoord: 4.5396
ycoord: -1.3007
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/4/
xcoord: 3.3962
ycoord: -1.5794
zcoord: 0.0000
singlebonds: 1

13
type: CHEBI_33250
element: element/4/
xcoord: 5.6777
ycoord: 1.2134
zcoord: 0.0000
singlebonds: 1

14
type: CHEBI_33250
element: element/4/
xcoord: 5.6777
ycoord: -1.5748
zcoord: 0.0000
singlebonds: 1

15
type: CHEBI_33250
element: element/4/
xcoord: 3.8684
ycoord: 1.7710
zcoord: 0.0000
singlebonds: 1

16
type: CHEBI_33250
element: element/4/
xcoord: 3.0872
ycoord: 2.1690
zcoord: 0.0000
singlebonds: 1

17
type: CHEBI_33250
element: element/4/
xcoord: 2.6891
ycoord: 1.3878
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/9/

2
type: SIO_011118
order: 2
atoms: atom/2/
atoms: atom/10/

3
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/7/

4
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/9/

5
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/11/

6
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/8/

7
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/9/

8
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/14/

9
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/7/

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

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

12
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/8/

13
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/10/

14
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/16/

15
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/8/

16
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/12/

17
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/13/

18
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/17/

19
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/18/

20
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/19/

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/