PC-Compounds ::= {
{
id {
id cid 24787984
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
element {
s,
f,
f,
f,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 5,
value -1
},
{
aid 9,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
5,
6,
7,
20,
20,
20,
20,
11,
13,
14,
13,
15,
17,
12,
18,
19,
12,
21,
22,
23,
24,
16,
15,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
conformers {
{
x {
{ 74847, 10, -4 },
{ 92168, 10, -4 },
{ 88508, 10, -4 },
{ 78508, 10, -4 },
{ 66187, 10, -4 },
{ 69847, 10, -4 },
{ 79847, 10, -4 },
{ 2269, 10, -3 },
{ 2769, 10, -3 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 3078, 10, -3 },
{ 146, 10, -2 },
{ 1769, 10, -3 },
{ 40291, 10, -4 },
{ 33568, 10, -4 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 83508, 10, -4 },
{ 2481, 10, -3 },
{ 28796, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 8703, 10, -4 },
{ 14046, 10, -4 },
{ 38375, 10, -4 },
{ 46187, 10, -4 },
{ 42206, 10, -4 },
{ 38584, 10, -4 },
{ 37212, 10, -4 },
{ 28552, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 1959, 10, -3 },
{ 28059, 10, -4 },
{ 2579, 10, -3 }
},
y {
{ 29432, 10, -4 },
{ 39432, 10, -4 },
{ 25772, 10, -4 },
{ 43092, 10, -4 },
{ 24432, 10, -4 },
{ 38092, 10, -4 },
{ 20772, 10, -4 },
{ 35369, 10, -4 },
{ 50758, 10, -4 },
{ 10369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 41247, 10, -4 },
{ 41247, 10, -4 },
{ 50758, 10, -4 },
{ 38157, 10, -4 },
{ 58848, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 34432, 10, -4 },
{ 19543, 10, -4 },
{ 26446, 10, -4 },
{ 26196, 10, -4 },
{ 19293, 10, -4 },
{ 39331, 10, -4 },
{ 55774, 10, -4 },
{ 3226, 10, -3 },
{ 36241, 10, -4 },
{ 44054, 10, -4 },
{ 55204, 10, -4 },
{ 63864, 10, -4 },
{ 62492, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
14
},
aid2 {
13,
14,
13,
15,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 28, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07331804000000000000000000000000001600000000000
00000000000000018000001D04000000000000C103142F90170C1002A0001227647000802D1112
A00940001830008048000008001000000800028000200000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethyl-ethanamin
e;trifluoromethanesulfonate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2,3-dimethyl-1-imidazol-3-iumyl)-N,N-dimethylethanamine
;trifluoromethanesulfonate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dime
thylethanamine;trifluoromethanesulfonate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethylethanamine
;trifluoromethanesulfonate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-dimethyl-ethanamin
e;tris(fluoranyl)methanesulfonate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl-dimethyl-amine;tr
iflate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C9H18N3.CHF3O3S/c1-9-11(4)6-8-12(9)7-5-10(2)3;2-1
(3,4)8(5,6)7/h6,8H,5,7H2,1-4H3;(H,5,6,7)/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KRCBUMCEHSRTRS-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.10209710"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C10H18F3N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=[N+](C=CN1CCN(C)C)C.C(F)(F)(F)S(=O)(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=[N+](C=CN1CCN(C)C)C.C(F)(F)(F)S(=O)(=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 776, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "317.10209710"
}
},
count {
heavy-atom 20,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}