https://scidata.unf.edu/facet/00007395
generated at: 2022-12-10 11:54:49.070735
version: 2

SciData JSON-LD chemical twin file for 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate
type: scidataFramework
uid: chalklab_chemtwin_AONRPZKHWLJTQZ-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/AONRPZKHWLJTQZ-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_26833
ids: obo:CHEBI_24061
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: 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate
iupacname: 4-[4-[2-[6-[2-[4-(4-hydroxyphenyl)phenyl]ethynyl]-1-methylpyridin-1-ium-2-yl]ethynyl]phenyl]phenol;trifluoromethanesulfonate
formula: C35H24F3NO5S
molweight: 627.6
monoisotopicmass: 627.133
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C34H23NO2.CHF3O3S/c1-35-31(19-9-25-5-11-27(12-6-25)29-15-21-33(36)22-16-29)3-2-4-32(35)20-10-26-7-13-28(14-8-26)30-17-23-34(37)24-18-30;2-1(3,4)8(5,6)7/h2-8,11-18,21-24H,1H3,(H,36,37);(H,5,6,7)
inchikey: AONRPZKHWLJTQZ-UHFFFAOYSA-N
csmiles: [O-]S(=O)(=O)C(F)(F)F.C[n+]1c(cccc1C#Cc1ccc(cc1)-c1ccc(O)cc1)C#Cc1ccc(cc1)-c1ccc(O)cc1
ismiles: C[n+]1c(C#Cc2ccc(-c3ccc(O)cc3)cc2)cccc1C#Cc1ccc(-c2ccc(O)cc2)cc1.O=S(=O)([O-])C(F)(F)F
pubchem: 122181658

descriptor
type: CHEMINF_000123
heavy atom: 45
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 8
h bond donor: 2
rotatable bond: 6
covalent unit: 2
tautomers: -1
aromatic rings: 5
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0002448
chemont: CHEMONTID:0002279
chemont: CHEMONTID:0000041
chemont: CHEMONTID:0000278
chemont: CHEMONTID:0000323
chemont: CHEMONTID:0001027
chemont: CHEMONTID:0001157
chemont: CHEMONTID:0001179
chemont: CHEMONTID:0001517
chemont: CHEMONTID:0001764
chemont: CHEMONTID:0002095
chemont: CHEMONTID:0003610
chemont: CHEMONTID:0003865
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004160
chemont: CHEMONTID:0004543
chemont: CHEMONTID:0004557
chemont: CHEMONTID:0004581
chemont: CHEMONTID:0004646

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

2
type: NCIT C1940
name: Fluorine
element: obo:CHEBI_24061

3
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

4
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

5
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

6
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 8.7642
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

2
type: CHEBI_33250
element: element/2/
xcoord: 10.4962
ycoord: 1.8660
zcoord: 0.0000
singlebonds: 1

3
type: CHEBI_33250
element: element/2/
xcoord: 10.1302
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 9.1302
ycoord: 2.2320
zcoord: 0.0000
singlebonds: 1

5
type: CHEBI_33250
element: element/3/
xcoord: 0.5369
ycoord: 4.8520
zcoord: 0.0000
singlebonds: 2

6
type: CHEBI_33250
element: element/3/
xcoord: 17.8574
ycoord: 4.8520
zcoord: 0.0000
singlebonds: 2

7
type: CHEBI_33250
element: element/3/
xcoord: 7.8982
ycoord: 0.3660
zcoord: 0.0000
singlebonds: 1
charge: -1

8
type: CHEBI_33250
element: element/3/
xcoord: 8.2642
ycoord: 1.7320
zcoord: 0.0000
doublebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 9.2642
ycoord: 0.0000
zcoord: 0.0000
doublebonds: 1

10
type: CHEBI_33250
element: element/4/
xcoord: 9.1972
ycoord: 8.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1
charge: 1

11
type: CHEBI_33250
element: element/5/
xcoord: 4.0010
ycoord: 6.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

12
type: CHEBI_33250
element: element/5/
xcoord: 14.3933
ycoord: 6.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

13
type: CHEBI_33250
element: element/5/
xcoord: 3.1350
ycoord: 6.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

14
type: CHEBI_33250
element: element/5/
xcoord: 15.2594
ycoord: 6.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

15
type: CHEBI_33250
element: element/5/
xcoord: 4.8671
ycoord: 6.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

16
type: CHEBI_33250
element: element/5/
xcoord: 4.0010
ycoord: 7.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

17
type: CHEBI_33250
element: element/5/
xcoord: 14.3933
ycoord: 7.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

18
type: CHEBI_33250
element: element/5/
xcoord: 13.5273
ycoord: 6.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

19
type: CHEBI_33250
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xcoord: 8.3312
ycoord: 9.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

20
type: CHEBI_33250
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xcoord: 10.0632
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

21
type: CHEBI_33250
element: element/5/
xcoord: 5.7331
ycoord: 7.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

22
type: CHEBI_33250
element: element/5/
xcoord: 12.6613
ycoord: 7.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

23
type: CHEBI_33250
element: element/5/
xcoord: 3.1350
ycoord: 5.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

24
type: CHEBI_33250
element: element/5/
xcoord: 2.2690
ycoord: 6.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

25
type: CHEBI_33250
element: element/5/
xcoord: 16.1254
ycoord: 6.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

26
type: CHEBI_33250
element: element/5/
xcoord: 15.2594
ycoord: 5.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

27
type: CHEBI_33250
element: element/5/
xcoord: 5.7331
ycoord: 6.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

28
type: CHEBI_33250
element: element/5/
xcoord: 4.8671
ycoord: 8.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

29
type: CHEBI_33250
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xcoord: 13.5273
ycoord: 8.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

30
type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

31
type: CHEBI_33250
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xcoord: 8.3312
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

32
type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 2
doublebonds: 1

33
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element: element/5/
xcoord: 9.1972
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zcoord: 0.0000
singlebonds: 4

34
type: CHEBI_33250
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xcoord: 2.2690
ycoord: 4.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

35
type: CHEBI_33250
element: element/5/
xcoord: 1.4030
ycoord: 6.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

36
type: CHEBI_33250
element: element/5/
xcoord: 16.9914
ycoord: 6.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

37
type: CHEBI_33250
element: element/5/
xcoord: 16.1254
ycoord: 4.8520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

38
type: CHEBI_33250
element: element/5/
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ycoord: 10.8521
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

39
type: CHEBI_33250
element: element/5/
xcoord: 1.4030
ycoord: 5.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

40
type: CHEBI_33250
element: element/5/
xcoord: 16.9914
ycoord: 5.3520
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

41
type: CHEBI_33250
element: element/5/
xcoord: 7.4651
ycoord: 8.8520
zcoord: 0.0000
singlebonds: 1
triplebonds: 1

42
type: CHEBI_33250
element: element/5/
xcoord: 10.9292
ycoord: 8.8520
zcoord: 0.0000
singlebonds: 1
triplebonds: 1

43
type: CHEBI_33250
element: element/5/
xcoord: 6.5991
ycoord: 8.3520
zcoord: 0.0000
singlebonds: 1
triplebonds: 1

44
type: CHEBI_33250
element: element/5/
xcoord: 11.7953
ycoord: 8.3520
zcoord: 0.0000
singlebonds: 1
triplebonds: 1

45
type: CHEBI_33250
element: element/5/
xcoord: 9.6302
ycoord: 1.3660
zcoord: 0.0000
singlebonds: 4

46
type: CHEBI_33250
element: element/6/
xcoord: 4.8671
ycoord: 5.7320
zcoord: 0.0000
singlebonds: 1

47
type: CHEBI_33250
element: element/6/
xcoord: 3.4641
ycoord: 8.1620
zcoord: 0.0000
singlebonds: 1

48
type: CHEBI_33250
element: element/6/
xcoord: 14.9303
ycoord: 8.1620
zcoord: 0.0000
singlebonds: 1

49
type: CHEBI_33250
element: element/6/
xcoord: 13.5273
ycoord: 5.7320
zcoord: 0.0000
singlebonds: 1

50
type: CHEBI_33250
element: element/6/
xcoord: 3.6720
ycoord: 5.0420
zcoord: 0.0000
singlebonds: 1

51
type: CHEBI_33250
element: element/6/
xcoord: 2.2690
ycoord: 7.4720
zcoord: 0.0000
singlebonds: 1

52
type: CHEBI_33250
element: element/6/
xcoord: 16.1254
ycoord: 7.4720
zcoord: 0.0000
singlebonds: 1

53
type: CHEBI_33250
element: element/6/
xcoord: 14.7224
ycoord: 5.0420
zcoord: 0.0000
singlebonds: 1

54
type: CHEBI_33250
element: element/6/
xcoord: 6.2700
ycoord: 6.5420
zcoord: 0.0000
singlebonds: 1

55
type: CHEBI_33250
element: element/6/
xcoord: 4.8671
ycoord: 8.9720
zcoord: 0.0000
singlebonds: 1

56
type: CHEBI_33250
element: element/6/
xcoord: 13.5273
ycoord: 8.9720
zcoord: 0.0000
singlebonds: 1

57
type: CHEBI_33250
element: element/6/
xcoord: 12.1244
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zcoord: 0.0000
singlebonds: 1

58
type: CHEBI_33250
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type: CHEBI_33250
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60
type: CHEBI_33250
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zcoord: 0.0000
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61
type: CHEBI_33250
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62
type: CHEBI_33250
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singlebonds: 1

63
type: CHEBI_33250
element: element/6/
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zcoord: 0.0000
singlebonds: 1

64
type: CHEBI_33250
element: element/6/
xcoord: 0.8660
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zcoord: 0.0000
singlebonds: 1

65
type: CHEBI_33250
element: element/6/
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ycoord: 6.6620
zcoord: 0.0000
singlebonds: 1

66
type: CHEBI_33250
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67
type: CHEBI_33250
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68
type: CHEBI_33250
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singlebonds: 1

69
type: CHEBI_33250
element: element/6/
xcoord: 18.3944
ycoord: 5.1620
zcoord: 0.0000
singlebonds: 1

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

2
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/8/

3
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/9/

4
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/45/

5
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6
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order: 1
atoms: atom/3/
atoms: atom/45/

7
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order: 1
atoms: atom/4/
atoms: atom/45/

8
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order: 1
atoms: atom/5/
atoms: atom/39/

9
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order: 1
atoms: atom/5/
atoms: atom/68/

10
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order: 1
atoms: atom/6/
atoms: atom/40/

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order: 1
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atoms: atom/69/

12
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13
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atoms: atom/20/

14
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24
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order: 1
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order: 1
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atoms: atom/33/
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order: 1
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atoms: atom/36/
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order: 1
atoms: atom/36/
atoms: atom/65/

68
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order: 1
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type: SIO_011118
order: 1
atoms: atom/37/
atoms: atom/66/

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order: 1
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atoms: atom/67/

71
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order: 3
atoms: atom/41/
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order: 3
atoms: atom/42/
atoms: atom/44/

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/