PC-Compounds ::= {
{
id {
id cid 12871037
},
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
},
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
},
charge {
{
aid 1,
value -1
},
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
4,
7,
8,
18,
23,
24,
5,
10,
6,
11,
9,
12,
13,
25,
26,
9,
27,
28,
14,
29,
15,
30,
16,
31,
32,
33,
34,
15,
35,
36,
17,
37,
19,
20,
21,
22,
21,
38,
22,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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 12,
ltop 6,
lbottom 31,
right 16,
rtop 37,
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
},
conformers {
{
x {
{ 74874, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 23358, 10, -4 },
{ 32018, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 14418, 10, -4 },
{ 14418, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 32018, 10, -4 },
{ 49338, 10, -4 },
{ 32018, 10, -4 },
{ 49338, 10, -4 },
{ 32018, 10, -4 },
{ 25912, 10, -4 },
{ 29897, 10, -4 },
{ 46047, 10, -4 },
{ 46047, 10, -4 },
{ 1449, 10, -3 },
{ 1449, 10, -3 },
{ 26648, 10, -4 },
{ 37578, 10, -4 },
{ 46047, 10, -4 },
{ 43778, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 46047, 10, -4 },
{ 54708, 10, -4 },
{ 26648, 10, -4 },
{ 54708, 10, -4 },
{ 26648, 10, -4 },
{ 52438, 10, -4 },
{ 54708, 10, -4 },
{ 46238, 10, -4 },
{ 35118, 10, -4 },
{ 26648, 10, -4 },
{ 28918, 10, -4 }
},
y {
{ 50348, 10, -4 },
{ 20369, 10, -4 },
{ 95369, 10, -4 },
{ 25369, 10, -4 },
{ 35369, 10, -4 },
{ 40369, 10, -4 },
{ 10369, 10, -4 },
{ 25369, 10, -4 },
{ 35369, 10, -4 },
{ 20023, 10, -4 },
{ 40716, 10, -4 },
{ 50369, 10, -4 },
{ 5369, 10, -4 },
{ 25161, 10, -4 },
{ 35578, 10, -4 },
{ 55369, 10, -4 },
{ 65369, 10, -4 },
{ 85369, 10, -4 },
{ 70369, 10, -4 },
{ 70369, 10, -4 },
{ 80369, 10, -4 },
{ 80369, 10, -4 },
{ 100369, 10, -4 },
{ 100369, 10, -4 },
{ 11446, 10, -4 },
{ 4543, 10, -4 },
{ 22269, 10, -4 },
{ 38469, 10, -4 },
{ 13823, 10, -4 },
{ 46916, 10, -4 },
{ 53469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 2204, 10, -3 },
{ 38698, 10, -4 },
{ 52269, 10, -4 },
{ 67269, 10, -4 },
{ 67269, 10, -4 },
{ 83469, 10, -4 },
{ 83469, 10, -4 },
{ 95, 10, -1 },
{ 103469, 10, -4 },
{ 105739, 10, -4 },
{ 105739, 10, -4 },
{ 103469, 10, -4 },
{ 95, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
6,
8,
10,
11,
14,
17,
17,
18,
18,
19,
20
},
aid2 {
4,
8,
5,
10,
6,
11,
9,
9,
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 { 381, 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 4
},
{
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 '00000371E07B00000002000000000000000000000000000000003C60
80000000000000B1F400001C00000000000C08C11E043EC0F30C1000A003346744008280203102
2008D8203864980820E2C09191842008608000C8C8071080C00E88000000000200001000000000
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 "4-[(E)-2-(1-ethylquinolin-1-ium-4-yl)vinyl]-N,N-dimethyl-a
niline;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-ethyl-4-quinolin-1-iumyl)ethenyl]-N,N-dimethyl
aniline;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-ethylquinolin-1-ium-4-yl)ethenyl]-N<
/I>,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-ethylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethyl
aniline;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-ethylquinolin-1-ium-4-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-ethylquinolin-1-ium-4-yl)vinyl]phenyl]-dimeth
yl-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/C21H23N2.HI/c1-4-23-16-15-18(20-7-5-6-8-21(20)23)
12-9-17-10-13-19(14-11-17)22(2)3;/h5-16H,4H2,1-3H3;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 "JCZSVLFFRUHAFE-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 "430.09060"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H23IN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "430.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[N+]1=CC=C(C2=CC=CC=C21)C=CC3=CC=C(C=C3)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 "CC[N+]1=CC=C(C2=CC=CC=C21)/C=C/C3=CC=C(C=C3)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 "430.09060"
}
},
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
}
}
}