PC-Compounds ::= {
{
id {
id cid 56603505
},
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,
64,
65,
66,
67
},
element {
cl,
o,
o,
o,
o,
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 2,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34
},
aid2 {
2,
3,
4,
5,
10,
14,
22,
11,
15,
23,
10,
12,
16,
17,
11,
13,
18,
19,
20,
21,
14,
24,
15,
25,
27,
28,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
26,
47,
26,
48,
33,
49,
50,
34,
51,
52,
29,
53,
30,
54,
55,
31,
56,
32,
57,
31,
58,
32,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
order {
single,
double,
double,
double,
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 11,
ltop 7,
lbottom 9,
right 21,
rtop 48,
rbottom 26,
parity opposite,
type planar
},
planar {
left 20,
ltop 10,
lbottom 47,
right 26,
rtop 55,
rbottom 21,
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,
64,
65,
66,
67
},
conformers {
{
x {
{ 50203, 10, -4 },
{ 41543, 10, -4 },
{ 58863, 10, -4 },
{ 45203, 10, -4 },
{ 55203, 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 {
{ 866, 10, -3 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 83516, 10, -4 },
{ 73212, 10, -4 },
{ 99611, 10, -4 },
{ 65165, 10, -4 },
{ 91563, 10, -4 },
{ 74243, 10, -4 },
{ 96563, 10, -4 },
{ 58494, 10, -4 },
{ 86563, 10, -4 },
{ 63494, 10, -4 },
{ 105475, 10, -4 },
{ 109127, 10, -4 },
{ 57745, 10, -4 },
{ 69248, 10, -4 },
{ 91563, 10, -4 },
{ 82903, 10, -4 },
{ 74011, 10, -4 },
{ 80655, 10, -4 },
{ 101563, 10, -4 },
{ 48494, 10, -4 },
{ 82903, 10, -4 },
{ 81563, 10, -4 },
{ 58494, 10, -4 },
{ 96563, 10, -4 },
{ 43494, 10, -4 },
{ 86563, 10, -4 },
{ 48494, 10, -4 },
{ 66568, 10, -4 },
{ 78593, 10, -4 },
{ 100452, 10, -4 },
{ 10911, 10, -3 },
{ 110497, 10, -4 },
{ 111032, 10, -4 },
{ 115026, 10, -4 },
{ 107221, 10, -4 },
{ 61902, 10, -4 },
{ 53145, 10, -4 },
{ 53589, 10, -4 },
{ 74908, 10, -4 },
{ 7178, 10, -3 },
{ 63589, 10, -4 },
{ 96933, 10, -4 },
{ 88272, 10, -4 },
{ 69132, 10, -4 },
{ 76931, 10, -4 },
{ 86408, 10, -4 },
{ 83932, 10, -4 },
{ 107763, 10, -4 },
{ 45394, 10, -4 },
{ 77534, 10, -4 },
{ 75363, 10, -4 },
{ 61594, 10, -4 },
{ 99663, 10, -4 },
{ 37294, 10, -4 },
{ 83463, 10, -4 },
{ 45394, 10, -4 },
{ 70708, 10, -4 },
{ 61953, 10, -4 },
{ 62427, 10, -4 },
{ 72526, 10, -4 },
{ 77315, 10, -4 },
{ 8466, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
13,
13,
14,
15,
24,
25,
27,
28,
29,
30
},
aid2 {
14,
24,
15,
25,
27,
28,
29,
30,
31,
32,
31,
32
}
}
}
}
}
},
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 { 746, 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 5
},
{
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 '00000371F07B38000400000000000000000000000001620000003060
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;perchlorate"
},
{
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;perchlorate"
},
{
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;perchlorate"
},
{
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;perchlorate"
},
{
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;perchlorate"
},
{
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;perchlorate"
},
{
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.ClHO4/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;2-1(3,4)5/h9-19H,7-8H
2,1-6H3;(H,2,3,4,5)/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 "MNCNXUGQOWTYOP-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 "484.2128852"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H33ClN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "485.0"
},
{
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.
[O-]Cl(=O)(=O)=O"
},
{
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.[O-]Cl(=O)(=O)=O"
},
{
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 { 805, 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 "484.2128852"
}
},
count {
heavy-atom 34,
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
}
}
}