PC-Compounds ::= {
{
id {
id cid 16212367
},
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
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,
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,
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,
5,
6,
7,
8,
8,
9,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
6,
10,
18,
7,
11,
19,
6,
8,
12,
13,
7,
9,
14,
15,
16,
17,
10,
20,
11,
21,
23,
24,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
22,
43,
22,
44,
29,
45,
46,
30,
47,
48,
25,
49,
26,
50,
51,
27,
52,
28,
53,
27,
54,
28,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
double,
single,
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 7,
ltop 3,
lbottom 5,
right 17,
rtop 44,
rbottom 22,
parity opposite,
type planar
},
planar {
left 16,
ltop 6,
lbottom 43,
right 22,
rtop 51,
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,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 47706, 10, -4 },
{ 32152, 10, -4 },
{ 77875, 10, -4 },
{ 32152, 10, -4 },
{ 63937, 10, -4 },
{ 37988, 10, -4 },
{ 67988, 10, -4 },
{ 2269, 10, -3 },
{ 71307, 10, -4 },
{ 2269, 10, -3 },
{ 79967, 10, -4 },
{ 40252, 10, -4 },
{ 29078, 10, -4 },
{ 57233, 10, -4 },
{ 54809, 10, -4 },
{ 47988, 10, -4 },
{ 62988, 10, -4 },
{ 35259, 10, -4 },
{ 84554, 10, -4 },
{ 1403, 10, -3 },
{ 71307, 10, -4 },
{ 52988, 10, -4 },
{ 1403, 10, -3 },
{ 88628, 10, -4 },
{ 5369, 10, -4 },
{ 79967, 10, -4 },
{ 5369, 10, -4 },
{ 88628, 10, -4 },
{ 2858, 10, -3 },
{ 94339, 10, -4 },
{ 43888, 10, -4 },
{ 45275, 10, -4 },
{ 36617, 10, -4 },
{ 34978, 10, -4 },
{ 27173, 10, -4 },
{ 23178, 10, -4 },
{ 52632, 10, -4 },
{ 53076, 10, -4 },
{ 61833, 10, -4 },
{ 5734, 10, -3 },
{ 49149, 10, -4 },
{ 52277, 10, -4 },
{ 51088, 10, -4 },
{ 66088, 10, -4 },
{ 39084, 10, -4 },
{ 40728, 10, -4 },
{ 86866, 10, -4 },
{ 7929, 10, -3 },
{ 1403, 10, -3 },
{ 65938, 10, -4 },
{ 49888, 10, -4 },
{ 1403, 10, -3 },
{ 93997, 10, -4 },
{ 0, 10, 0 },
{ 79967, 10, -4 },
{ 0, 10, 0 },
{ 93997, 10, -4 },
{ 23966, 10, -4 },
{ 2444, 10, -3 },
{ 33195, 10, -4 },
{ 9306, 10, -3 },
{ 100406, 10, -4 },
{ 95617, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 71185, 10, -4 },
{ 60881, 10, -4 },
{ 8728, 10, -3 },
{ 52834, 10, -4 },
{ 79232, 10, -4 },
{ 61912, 10, -4 },
{ 84232, 10, -4 },
{ 46163, 10, -4 },
{ 74232, 10, -4 },
{ 51163, 10, -4 },
{ 93143, 10, -4 },
{ 96795, 10, -4 },
{ 45414, 10, -4 },
{ 56917, 10, -4 },
{ 79232, 10, -4 },
{ 70572, 10, -4 },
{ 6168, 10, -3 },
{ 68324, 10, -4 },
{ 89232, 10, -4 },
{ 36163, 10, -4 },
{ 70572, 10, -4 },
{ 69232, 10, -4 },
{ 46163, 10, -4 },
{ 84232, 10, -4 },
{ 31163, 10, -4 },
{ 74232, 10, -4 },
{ 36163, 10, -4 },
{ 54237, 10, -4 },
{ 66262, 10, -4 },
{ 88121, 10, -4 },
{ 96779, 10, -4 },
{ 98166, 10, -4 },
{ 98701, 10, -4 },
{ 102695, 10, -4 },
{ 9489, 10, -3 },
{ 49571, 10, -4 },
{ 40814, 10, -4 },
{ 41257, 10, -4 },
{ 62577, 10, -4 },
{ 59449, 10, -4 },
{ 51257, 10, -4 },
{ 84602, 10, -4 },
{ 75941, 10, -4 },
{ 56801, 10, -4 },
{ 646, 10, -2 },
{ 74077, 10, -4 },
{ 71601, 10, -4 },
{ 95432, 10, -4 },
{ 33063, 10, -4 },
{ 65203, 10, -4 },
{ 63032, 10, -4 },
{ 49263, 10, -4 },
{ 87332, 10, -4 },
{ 24963, 10, -4 },
{ 71132, 10, -4 },
{ 33063, 10, -4 },
{ 58377, 10, -4 },
{ 49622, 10, -4 },
{ 50096, 10, -4 },
{ 60195, 10, -4 },
{ 64983, 10, -4 },
{ 72329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
20,
21,
23,
24,
25,
26
},
aid2 {
10,
20,
11,
21,
23,
24,
25,
26,
27,
28,
27,
28
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 65, 10, 1 }
},
{
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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07B00000002000000000000000000000001620000003060
00000000000058014000001C00000000000E08C1180432C083000000A003246244008200002102
00088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000
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 "1-ethyl-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-yliden
e)prop-1-enyl]-3,3-dimethyl-indol-1-ium;iodide"
},
{
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 "(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-2-indol-1-iumy
l)prop-2-enylidene]-3,3-dimethylindole;iodide"
},
{
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 "(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyli
ndol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;iodide"
},
{
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 "(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-y
l)prop-2-enylidene]-3,3-dimethylindole;iodide"
},
{
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 "(2E)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-indol-1-ium-2-
yl)prop-2-enylidene]-3,3-dimethyl-indole;iodide"
},
{
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 "1-ethyl-2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-indolin-2-yliden
e)prop-1-enyl]-3,3-dimethyl-indol-1-ium;iodide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H33N2.HI/c1-7-28-22-16-11-9-14-20(22)26(3,4)24
(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2;/h9-19H,7-8H2,1-6H3;1H/q
+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LGRNGKUSEZTBMB-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 "512.16885"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33IN2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "512.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.
[I-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN\1C2=CC=CC=C2C(/C1=C\C=C\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(
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 "2021.05.07"
},
value fval { 62, 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 "512.16885"
}
},
count {
heavy-atom 30,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}