https://scidata.unf.edu/facet/00010970
generated at: 2022-12-12 15:54:03.705084
version: 2

SciData JSON-LD chemical twin file for 2-chloro-N-(4-methylphenyl)propanamide
type: scidataFramework
uid: chalklab_chemtwin_FTKDWGYLOVAMPG-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/FTKDWGYLOVAMPG-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: 2-chloro-N-(4-methylphenyl)propanamide
iupacname: 2-chloro-N-(4-methylphenyl)propanamide
formula: C10H12ClNO
molweight: 197.66
monoisotopicmass: 197.061
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C10H12ClNO/c1-7-3-5-9(6-4-7)12-10(13)8(2)11/h3-6,8H,1-2H3,(H,12,13)
inchikey: FTKDWGYLOVAMPG-UHFFFAOYSA-N
csmiles: O=C(NC1=CC=C(C=C1)C)C(Cl)C
ismiles: CC1=CC=C(C=C1)NC(=O)C(C)Cl
casrn: 147372-41-6
pubchem: 264645
dsstox: DTXSID50295126

descriptor
type: CHEMINF_000123
heavy atom: 13
atom chiral: 1
bond chiral: 0
isotope atom: 0
h bond acceptor: 1
h bond donor: 1
rotatable bond: 2
covalent unit: 1
tautomers: -1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0002448
chemont: CHEMONTID:0002279
chemont: CHEMONTID:0000285
chemont: CHEMONTID:0001026
chemont: CHEMONTID:0001091
chemont: CHEMONTID:0001516
chemont: CHEMONTID:0001663
chemont: CHEMONTID:0001831
chemont: CHEMONTID:0003282
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004557

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: 4.5981
ycoord: 3.0000
zcoord: 0.0000
singlebonds: 1

2
type: CHEBI_33250
element: element/2/
xcoord: 4.5981
ycoord: 1.0000
zcoord: 0.0000
doublebonds: 1

3
type: CHEBI_33250
element: element/3/
xcoord: 2.8660
ycoord: 1.0000
zcoord: 0.0000
singlebonds: 3

4
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: 0.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

5
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: -2.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

6
type: CHEBI_33250
element: element/4/
xcoord: 3.7320
ycoord: -0.5000
zcoord: 0.0000
singlebonds: 4

7
type: CHEBI_33250
element: element/4/
xcoord: 2.0000
ycoord: -0.5000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

8
type: CHEBI_33250
element: element/4/
xcoord: 3.7320
ycoord: 1.5000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

9
type: CHEBI_33250
element: element/4/
xcoord: 3.7320
ycoord: -1.5000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

10
type: CHEBI_33250
element: element/4/
xcoord: 2.0000
ycoord: -1.5000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

11
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: 3.0000
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

12
type: CHEBI_33250
element: element/4/
xcoord: 2.8660
ycoord: -3.0000
zcoord: 0.0000
singlebonds: 4

13
type: CHEBI_33250
element: element/5/
xcoord: 3.7320
ycoord: 3.1200
zcoord: 0.0000
singlebonds: 4

14
type: CHEBI_33250
element: element/5/
xcoord: 2.3291
ycoord: 1.3100
zcoord: 0.0000
singlebonds: 1

15
type: CHEBI_33250
element: element/5/
xcoord: 4.2690
ycoord: -0.1900
zcoord: 0.0000
singlebonds: 1

16
type: CHEBI_33250
element: element/5/
xcoord: 1.4631
ycoord: -0.1900
zcoord: 0.0000
singlebonds: 1

17
type: CHEBI_33250
element: element/5/
xcoord: 4.2690
ycoord: -1.8100
zcoord: 0.0000
singlebonds: 1

18
type: CHEBI_33250
element: element/5/
xcoord: 1.4631
ycoord: -1.8100
zcoord: 0.0000
singlebonds: 1

19
type: CHEBI_33250
element: element/5/
xcoord: 3.1760
ycoord: 3.5369
zcoord: 0.0000
singlebonds: 1

20
type: CHEBI_33250
element: element/5/
xcoord: 2.3291
ycoord: 3.3100
zcoord: 0.0000
singlebonds: 1

21
type: CHEBI_33250
element: element/5/
xcoord: 2.5560
ycoord: 2.4631
zcoord: 0.0000
singlebonds: 1

22
type: CHEBI_33250
element: element/5/
xcoord: 2.2460
ycoord: -3.0000
zcoord: 0.0000
singlebonds: 1

23
type: CHEBI_33250
element: element/5/
xcoord: 2.8660
ycoord: -3.6200
zcoord: 0.0000
singlebonds: 1

24
type: CHEBI_33250
element: element/5/
xcoord: 3.4860
ycoord: -3.0000
zcoord: 0.0000
singlebonds: 1

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

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

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

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

5
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/15/

6
type: SIO_011118
order: 2
atoms: atom/4/
atoms: atom/7/

7
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/8/

8
type: SIO_011118
order: 2
atoms: atom/5/
atoms: atom/10/

9
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/11/

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

11
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/9/

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

13
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/14/

14
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/10/

15
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/16/

16
type: SIO_011118
order: 2
atoms: atom/8/
atoms: atom/11/

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

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

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

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

21
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/21/

22
type: SIO_011118
order: 1
atoms: atom/12/
atoms: atom/22/

23
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/23/

24
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/24/

25
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/25/

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/