PC-Compounds ::= {
{
id {
id cid 24761146
},
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
},
element {
i,
n,
n,
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
},
charge {
{
aid 1,
value -1
},
{
aid 3,
value 1
}
}
},
bonds {
aid1 {
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20
},
aid2 {
5,
8,
22,
18,
19,
20,
5,
6,
7,
10,
8,
11,
9,
21,
23,
12,
15,
12,
24,
13,
25,
26,
14,
27,
16,
17,
28,
29,
30,
18,
31,
19,
32,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 6,
lbottom 25,
right 13,
rtop 27,
rbottom 14,
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
},
conformers {
{
x {
{ 95746, 10, -4 },
{ 40812, 10, -4 },
{ 63024, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 40812, 10, -4 },
{ 2269, 10, -3 },
{ 46648, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 43919, 10, -4 },
{ 1403, 10, -3 },
{ 53704, 10, -4 },
{ 56811, 10, -4 },
{ 5369, 10, -4 },
{ 66596, 10, -4 },
{ 50132, 10, -4 },
{ 69702, 10, -4 },
{ 53239, 10, -4 },
{ 6613, 10, -3 },
{ 2269, 10, -3 },
{ 42738, 10, -4 },
{ 52848, 10, -4 },
{ 2269, 10, -3 },
{ 39778, 10, -4 },
{ 866, 10, -3 },
{ 57845, 10, -4 },
{ 8469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 70736, 10, -4 },
{ 44066, 10, -4 },
{ 75769, 10, -4 },
{ 49098, 10, -4 },
{ 72024, 10, -4 },
{ 68057, 10, -4 },
{ 60237, 10, -4 }
},
y {
{ 37367, 10, -4 },
{ 8153, 10, -4 },
{ 6433, 10, -3 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 24247, 10, -4 },
{ 262, 10, -2 },
{ 162, 10, -2 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 33752, 10, -4 },
{ 112, 10, -2 },
{ 35815, 10, -4 },
{ 4532, 10, -3 },
{ 262, 10, -2 },
{ 47382, 10, -4 },
{ 52763, 10, -4 },
{ 56887, 10, -4 },
{ 62268, 10, -4 },
{ 73836, 10, -4 },
{ 324, 10, -2 },
{ 2259, 10, -4 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 38367, 10, -4 },
{ 81, 10, -2 },
{ 312, 10, -2 },
{ 31569, 10, -4 },
{ 293, 10, -2 },
{ 20831, 10, -4 },
{ 42767, 10, -4 },
{ 51484, 10, -4 },
{ 58166, 10, -4 },
{ 66883, 10, -4 },
{ 71909, 10, -4 },
{ 79729, 10, -4 },
{ 75762, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
4,
5,
6,
7,
9,
10,
14,
14,
16,
17
},
aid2 {
5,
8,
18,
19,
5,
6,
7,
10,
8,
9,
12,
12,
16,
17,
18,
19
}
}
}
}
}
},
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 { 317, 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 1
},
{
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 1
},
{
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 2
},
{
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 '00000371E07B00000002000000000000000000000001600000003C40
0000000000005801FC00001C00100000000C08C11E043EC0F3CD9000A003346744008280203102
2008D9A03864980820E2C09191842008609000C8C8071080C00E88000200000200001000040000
040000000000000000'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 "5-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl]-1H-in
dole;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 "5-methyl-3-[(E)-2-(1-methyl-4-pyridin-1-iumyl)ethenyl]-1H-
indole;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 "5-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethen
yl]-1H-indole;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 "5-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-
indole;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 "5-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-
indole;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 "5-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl]-1H-in
dole;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/C17H16N2.HI/c1-13-3-6-17-16(11-13)15(12-18-17)5-4
-14-7-9-19(2)10-8-14;/h3-12H,1-2H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KTPIWCWTGVSAQW-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.04365"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C17H17IN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "376.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2=C(C=C1)NC=C2C=CC3=CC=[N+](C=C3)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 "CC1=CC2=C(C=C1)NC=C2/C=C/C3=CC=[N+](C=C3)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 { 197, 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 "376.04365"
}
},
count {
heavy-atom 20,
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
}
}
}