https://scidata.unf.edu/facet/00011558
generated at: 2022-12-12 17:42:41.433753
version: 2

SciData JSON-LD chemical twin file for propan-2-amine
type: scidataFramework
uid: chalklab_chemtwin_JJWLVOIRVHMVIS-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/JJWLVOIRVHMVIS-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_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: propan-2-amine
iupacname: propan-2-amine
formula: C3H9N
molweight: 59.11
monoisotopicmass: 59.0735
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
inchikey: JJWLVOIRVHMVIS-UHFFFAOYSA-N
csmiles: NC(C)C
ismiles: CC(C)N
casrn: 75-31-0
pubchem: 6363
chemspider: 6123
chebi: 15739
chembl: CHEMBL117080
reaxys: 605259
dsstox: DTXSID2025682

descriptor
type: CHEMINF_000123
heavy atom: 4
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 1
h bond donor: 1
rotatable bond: 0
covalent unit: 1
tautomers: 1
aromatic rings: 0
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0004707
chemont: CHEMONTID:0000278
chemont: CHEMONTID:0002449
chemont: CHEMONTID:0002450
chemont: CHEMONTID:0000469
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557

1
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

2
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

3
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 3.7320
ycoord: 0.4400
zcoord: 0.0000
singlebonds: 3

2
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: -0.0600
zcoord: 0.0000
singlebonds: 4

3
type: CHEBI_33250
element: element/2/
xcoord: 2.0000
ycoord: 0.4400
zcoord: 0.0000
singlebonds: 4

4
type: CHEBI_33250
element: element/2/
xcoord: 2.8660
ycoord: -1.0600
zcoord: 0.0000
singlebonds: 4

5
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: 0.5600
zcoord: 0.0000
singlebonds: 1

6
type: CHEBI_33250
element: element/3/
xcoord: 2.3100
ycoord: 0.9769
zcoord: 0.0000
singlebonds: 1

7
type: CHEBI_33250
element: element/3/
xcoord: 1.4631
ycoord: 0.7500
zcoord: 0.0000
singlebonds: 1

8
type: CHEBI_33250
element: element/3/
xcoord: 1.6900
ycoord: -0.0969
zcoord: 0.0000
singlebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 2.2460
ycoord: -1.0600
zcoord: 0.0000
singlebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: -1.6800
zcoord: 0.0000
singlebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 3.4860
ycoord: -1.0600
zcoord: 0.0000
singlebonds: 1

12
type: CHEBI_33250
element: element/3/
xcoord: 4.2690
ycoord: 0.1300
zcoord: 0.0000
singlebonds: 1

13
type: CHEBI_33250
element: element/3/
xcoord: 3.7320
ycoord: 1.0600
zcoord: 0.0000
singlebonds: 1

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

2
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/12/

3
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/13/

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

5
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/4/

6
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/5/

7
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/6/

8
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/7/

9
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/8/

10
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/9/

11
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/10/

12
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/11/

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/