PC-Compounds ::= {
{
id {
id cid 5716367
},
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
element {
i,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
6,
9,
10,
18,
23,
24,
5,
6,
25,
26,
7,
27,
28,
29,
30,
8,
31,
32,
11,
33,
34,
12,
13,
14,
35,
36,
37,
38,
15,
39,
16,
40,
15,
41,
42,
17,
43,
19,
20,
21,
22,
21,
44,
22,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 13,
ltop 9,
lbottom 40,
right 16,
rtop 43,
rbottom 17,
parity opposite,
type planar
}
},
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 100021, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 48671, 10, -4 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 5369, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 65991, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 51962, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 80021, 10, -4 },
{ 7136, 10, -3 },
{ 65991, 10, -4 },
{ 80021, 10, -4 },
{ 51962, 10, -4 },
{ 43301, 10, -4 },
{ 7136, 10, -3 },
{ 43301, 10, -4 },
{ 7136, 10, -3 },
{ 45571, 10, -4 },
{ 43301, 10, -4 },
{ 51771, 10, -4 },
{ 62891, 10, -4 },
{ 7136, 10, -3 },
{ 69091, 10, -4 }
},
y {
{ 43285, 10, -4 },
{ 70369, 10, -4 },
{ 10369, 10, -4 },
{ 70369, 10, -4 },
{ 65369, 10, -4 },
{ 65369, 10, -4 },
{ 70369, 10, -4 },
{ 65369, 10, -4 },
{ 65369, 10, -4 },
{ 80369, 10, -4 },
{ 70369, 10, -4 },
{ 70369, 10, -4 },
{ 55369, 10, -4 },
{ 85369, 10, -4 },
{ 80369, 10, -4 },
{ 50369, 10, -4 },
{ 40369, 10, -4 },
{ 20369, 10, -4 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 75119, 10, -4 },
{ 75119, 10, -4 },
{ 6062, 10, -3 },
{ 6062, 10, -3 },
{ 6062, 10, -3 },
{ 6062, 10, -3 },
{ 75119, 10, -4 },
{ 75119, 10, -4 },
{ 6062, 10, -3 },
{ 6062, 10, -3 },
{ 83469, 10, -4 },
{ 75739, 10, -4 },
{ 73469, 10, -4 },
{ 65, 10, -1 },
{ 67269, 10, -4 },
{ 52269, 10, -4 },
{ 91569, 10, -4 },
{ 83469, 10, -4 },
{ 53469, 10, -4 },
{ 38469, 10, -4 },
{ 38469, 10, -4 },
{ 22269, 10, -4 },
{ 22269, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
9,
10,
12,
14,
17,
17,
18,
18,
19,
20
},
aid2 {
9,
10,
12,
14,
15,
15,
19,
20,
21,
22,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 329, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B00000002000000000000000000000000000000003C40
0000000000000001C000001C00000000000C08C11E043EC0930C1000A003346744008280203102
2008D8203864980820E2C09191842008608000C8C8071080000E08000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(E)-2-(1-hexylpyridin-1-ium-2-yl)vinyl]-N,N-dimethyl-an
iline;iodide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(E)-2-(1-hexyl-2-pyridin-1-iumyl)ethenyl]-N,N-dimethyla
niline;iodide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(E)-2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline;iodide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(E)-2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethyla
niline;iodide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[(E)-2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethyl-
aniline;iodide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[4-[(E)-2-(1-hexylpyridin-1-ium-2-yl)vinyl]phenyl]-dimethy
l-amine;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H29N2.HI/c1-4-5-6-8-17-23-18-9-7-10-21(23)16-1
3-19-11-14-20(15-12-19)22(2)3;/h7,9-16,18H,4-6,8,17H2,1-3H3;1H/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GBNFRPGQBKCOMN-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.13755"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H29IN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC[N+]1=CC=CC=C1C=CC2=CC=C(C=C2)N(C)C.[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC[N+]1=CC=CC=C1/C=C/C2=CC=C(C=C2)N(C)C.[I-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 71, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.13755"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}