PC-Compounds ::= {
{
id {
id cid 23724422
},
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 {
cl,
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,
5,
6,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20,
20,
20
},
aid2 {
6,
7,
22,
11,
14,
15,
5,
6,
10,
7,
8,
12,
21,
13,
23,
13,
16,
17,
18,
24,
20,
25,
26,
19,
27,
28,
16,
29,
17,
30,
31,
32,
19,
33,
34,
35,
36,
37
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 5,
lbottom 23,
right 13,
rtop 28,
rbottom 9,
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 {
{ 933, 10, -2 },
{ 32152, 10, -4 },
{ 54364, 10, -4 },
{ 2269, 10, -3 },
{ 32152, 10, -4 },
{ 2269, 10, -3 },
{ 37988, 10, -4 },
{ 35259, 10, -4 },
{ 4815, 10, -3 },
{ 1403, 10, -3 },
{ 5747, 10, -3 },
{ 1403, 10, -3 },
{ 45044, 10, -4 },
{ 61042, 10, -4 },
{ 44579, 10, -4 },
{ 57935, 10, -4 },
{ 41472, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 67255, 10, -4 },
{ 44188, 10, -4 },
{ 34078, 10, -4 },
{ 31118, 10, -4 },
{ 1403, 10, -3 },
{ 57265, 10, -4 },
{ 51332, 10, -4 },
{ 1403, 10, -3 },
{ 49184, 10, -4 },
{ 67109, 10, -4 },
{ 40438, 10, -4 },
{ 62076, 10, -4 },
{ 35405, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 68534, 10, -4 },
{ 73322, 10, -4 },
{ 65977, 10, -4 }
},
y {
{ 38485, 10, -4 },
{ 8153, 10, -4 },
{ 6433, 10, -3 },
{ 212, 10, -2 },
{ 24247, 10, -4 },
{ 112, 10, -2 },
{ 162, 10, -2 },
{ 33752, 10, -4 },
{ 4532, 10, -3 },
{ 262, 10, -2 },
{ 73836, 10, -4 },
{ 62, 10, -2 },
{ 35815, 10, -4 },
{ 56887, 10, -4 },
{ 62268, 10, -4 },
{ 47382, 10, -4 },
{ 52763, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 75898, 10, -4 },
{ 162, 10, -2 },
{ 2259, 10, -4 },
{ 38367, 10, -4 },
{ 324, 10, -2 },
{ 80032, 10, -4 },
{ 74709, 10, -4 },
{ 0, 10, 0 },
{ 312, 10, -2 },
{ 58166, 10, -4 },
{ 66883, 10, -4 },
{ 42767, 10, -4 },
{ 51484, 10, -4 },
{ 243, 10, -2 },
{ 81, 10, -2 },
{ 69831, 10, -4 },
{ 77176, 10, -4 },
{ 81964, 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,
9,
9,
10,
12,
14,
15,
18
},
aid2 {
6,
7,
14,
15,
5,
6,
10,
7,
12,
16,
17,
18,
19,
16,
17,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 304, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 "2021.05.07"
},
value binary '00000371E07B00000400000000000000000000000001600000003C40
0000000000005801FC00001C00100000000C08C11E043EC0F3CD9000A003346744008280203102
2008D9A03864980820E2C09191842008609000C8C8071080C00E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)vinyl]-1H-indole;chlor
ide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-2-(1-ethyl-4-pyridin-1-iumyl)ethenyl]-1H-indole;chl
oride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H<
/I>-indole;chloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole;chl
oride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-1H-indole;chl
oride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(E)-2-(1-ethylpyridin-1-ium-4-yl)vinyl]-1H-indole;chlor
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C17H16N2.ClH/c1-2-19-11-9-14(10-12-19)7-8-15-13-1
8-17-6-4-3-5-16(15)17;/h3-13H,2H2,1H3;1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FAWDVLGCPLCNLZ-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.1080262"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H17ClN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "284.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[N+]1=CC=C(C=C1)C=CC2=CNC3=CC=CC=C32.[Cl-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[N+]1=CC=C(C=C1)/C=C/C2=CNC3=CC=CC=C32.[Cl-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 197, 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 "284.1080262"
}
},
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
}
}
}