https://scidata.unf.edu/facet/00012242
generated at: 2022-12-12 18:40:17.050458
version: 2

SciData JSON-LD chemical twin file for 3,3-dinitroazetidine;hydrochloride
type: scidataFramework
uid: chalklab_chemtwin_AAEBCDOCKNGTOE-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/AAEBCDOCKNGTOE-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_23116
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: 3,3-dinitroazetidine;hydrochloride
iupacname: 3,3-dinitroazetidine;hydrochloride
formula: C3H6ClN3O4
molweight: 183.55
monoisotopicmass: 183.005
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C3H5N3O4.ClH/c7-5(8)3(6(9)10)1-4-2-3;/h4H,1-2H2;1H
inchikey: AAEBCDOCKNGTOE-UHFFFAOYSA-N
csmiles: Cl.[O-][N+](=O)C1(CNC1)[N+]([O-])=O
ismiles: C1C(CN1)([N+](=O)[O-])[N+](=O)[O-].Cl
pubchem: 87568509

descriptor
type: CHEMINF_000123
heavy atom: 11
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 5
h bond donor: 2
rotatable bond: 0
covalent unit: 2
tautomers: -1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0000102
chemont: CHEMONTID:0001508
chemont: CHEMONTID:0002228
chemont: CHEMONTID:0003609
chemont: CHEMONTID:0003633
chemont: CHEMONTID:0003921
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004117
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004150

1
type: NCIT C1940
name: Chlorine
element: obo:CHEBI_23116

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: 1.0600
ycoord: 0.0000
zcoord: 0.0000
singlebonds: 1

2
type: CHEBI_33250
element: element/2/
xcoord: 0.6340
ycoord: 5.6200
zcoord: 0.0000
singlebonds: 1
charge: -1

3
type: CHEBI_33250
element: element/2/
xcoord: 0.0000
ycoord: 3.2540
zcoord: 0.0000
singlebonds: 1
charge: -1

4
type: CHEBI_33250
element: element/2/
xcoord: 2.3660
ycoord: 5.6200
zcoord: 0.0000
doublebonds: 1

5
type: CHEBI_33250
element: element/2/
xcoord: 0.0000
ycoord: 4.9860
zcoord: 0.0000
doublebonds: 1

6
type: CHEBI_33250
element: element/3/
xcoord: 2.5000
ycoord: 3.1200
zcoord: 0.0000
singlebonds: 3

7
type: CHEBI_33250
element: element/3/
xcoord: 1.5000
ycoord: 5.1200
zcoord: 0.0000
singlebonds: 2
doublebonds: 1
charge: 1

8
type: CHEBI_33250
element: element/3/
xcoord: 0.5000
ycoord: 4.1200
zcoord: 0.0000
singlebonds: 2
doublebonds: 1
charge: 1

9
type: CHEBI_33250
element: element/4/
xcoord: 1.5000
ycoord: 4.1200
zcoord: 0.0000
singlebonds: 4

10
type: CHEBI_33250
element: element/4/
xcoord: 2.5000
ycoord: 4.1200
zcoord: 0.0000
singlebonds: 4

11
type: CHEBI_33250
element: element/4/
xcoord: 1.5000
ycoord: 3.1200
zcoord: 0.0000
singlebonds: 4

12
type: CHEBI_33250
element: element/5/
xcoord: 3.1200
ycoord: 4.1200
zcoord: 0.0000
singlebonds: 1

13
type: CHEBI_33250
element: element/5/
xcoord: 2.5000
ycoord: 4.7400
zcoord: 0.0000
singlebonds: 1

14
type: CHEBI_33250
element: element/5/
xcoord: 0.8800
ycoord: 3.1200
zcoord: 0.0000
singlebonds: 1

15
type: CHEBI_33250
element: element/5/
xcoord: 1.5000
ycoord: 2.5000
zcoord: 0.0000
singlebonds: 1

16
type: CHEBI_33250
element: element/5/
xcoord: 2.9384
ycoord: 2.6816
zcoord: 0.0000
singlebonds: 1

17
type: CHEBI_33250
element: element/5/
xcoord: 2.0600
ycoord: 0.0000
zcoord: 0.0000
singlebonds: 1

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

2
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/7/

3
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/8/

4
type: SIO_011118
order: 2
atoms: atom/4/
atoms: atom/7/

5
type: SIO_011118
order: 2
atoms: atom/5/
atoms: atom/8/

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

7
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/11/

8
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/16/

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

10
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/9/

11
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/10/

12
type: SIO_011118
order: 1
atoms: atom/9/
atoms: atom/11/

13
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/12/

14
type: SIO_011118
order: 1
atoms: atom/10/
atoms: atom/13/

15
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/14/

16
type: SIO_011118
order: 1
atoms: atom/11/
atoms: atom/15/

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/