PC-Compounds ::= {
{
id {
id cid 66572091
},
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
43
},
aid2 {
5,
9,
15,
6,
10,
16,
5,
7,
11,
12,
6,
8,
13,
14,
17,
18,
9,
19,
10,
20,
24,
25,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
22,
56,
57,
23,
58,
59,
21,
60,
21,
61,
26,
62,
27,
63,
64,
30,
65,
66,
31,
67,
68,
28,
69,
29,
70,
28,
71,
29,
72,
73,
74,
32,
75,
76,
33,
77,
78,
34,
35,
36,
37,
38,
79,
39,
80,
40,
81,
41,
82,
42,
83,
42,
84,
43,
85,
43,
86,
87,
88
},
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,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 6,
ltop 2,
lbottom 4,
right 18,
rtop 61,
rbottom 21,
parity opposite,
type planar
},
planar {
left 17,
ltop 5,
lbottom 60,
right 21,
rtop 64,
rbottom 18,
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,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88
},
conformers {
{
x {
{ 46783, 10, -4 },
{ 92506, 10, -4 },
{ 46783, 10, -4 },
{ 78568, 10, -4 },
{ 52619, 10, -4 },
{ 82619, 10, -4 },
{ 3732, 10, -3 },
{ 85938, 10, -4 },
{ 3732, 10, -3 },
{ 94598, 10, -4 },
{ 43709, 10, -4 },
{ 54883, 10, -4 },
{ 71864, 10, -4 },
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{ 99184, 10, -4 },
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{ 2866, 10, -3 },
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{ 67619, 10, -4 },
{ 43211, 10, -4 },
{ 10897, 10, -3 },
{ 2866, 10, -3 },
{ 103258, 10, -4 },
{ 2, 10, 0 },
{ 94598, 10, -4 },
{ 2, 10, 0 },
{ 103258, 10, -4 },
{ 46318, 10, -4 },
{ 115648, 10, -4 },
{ 39639, 10, -4 },
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{ 29854, 10, -4 },
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{ 22142, 10, -4 },
{ 15107, 10, -3 }
},
y {
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{ 28712, 10, -4 },
{ -5734, 10, -4 },
{ 20664, 10, -4 },
{ 3344, 10, -4 },
{ 25664, 10, -4 },
{ -12405, 10, -4 },
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{ -7405, 10, -4 },
{ 38228, 10, -4 },
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{ -13154, 10, -4 },
{ -1651, 10, -4 },
{ 3112, 10, -4 },
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{ 20664, 10, -4 },
{ 12004, 10, -4 },
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{ -12405, 10, -4 },
{ 25664, 10, -4 },
{ -27405, 10, -4 },
{ 15664, 10, -4 },
{ -22405, 10, -4 },
{ -13836, 10, -4 },
{ 15137, 10, -4 },
{ -21279, 10, -4 },
{ 13075, 10, -4 },
{ -19217, 10, -4 },
{ -30785, 10, -4 },
{ 357, 10, -3 },
{ 20518, 10, -4 },
{ -2666, 10, -3 },
{ -38228, 10, -4 },
{ 1508, 10, -4 },
{ 18456, 10, -4 },
{ -36165, 10, -4 },
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{ 44128, 10, -4 },
{ 36322, 10, -4 },
{ 29553, 10, -4 },
{ 38211, 10, -4 },
{ 39598, 10, -4 },
{ -8997, 10, -4 },
{ -17754, 10, -4 },
{ -1731, 10, -3 },
{ 4009, 10, -4 },
{ 881, 10, -4 },
{ -731, 10, -3 },
{ -1767, 10, -4 },
{ 6032, 10, -4 },
{ 15509, 10, -4 },
{ 13033, 10, -4 },
{ 26034, 10, -4 },
{ 17374, 10, -4 },
{ 36864, 10, -4 },
{ -25505, 10, -4 },
{ 6635, 10, -4 },
{ 548, 10, -4 },
{ -7251, 10, -4 },
{ 1942, 10, -4 },
{ 4418, 10, -4 },
{ 4464, 10, -4 },
{ -9305, 10, -4 },
{ 28764, 10, -4 },
{ -33605, 10, -4 },
{ 12564, 10, -4 },
{ -25505, 10, -4 },
{ -18715, 10, -4 },
{ -10916, 10, -4 },
{ 2089, 10, -3 },
{ 18414, 10, -4 },
{ -13324, 10, -4 },
{ -32063, 10, -4 },
{ -1045, 10, -4 },
{ 26411, 10, -4 },
{ -25382, 10, -4 },
{ -44121, 10, -4 },
{ -4386, 10, -4 },
{ 2307, 10, -3 },
{ -4078, 10, -3 },
{ 7672, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
8,
9,
10,
19,
20,
24,
25,
26,
27,
32,
32,
33,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
aid2 {
9,
19,
10,
20,
24,
25,
26,
27,
28,
29,
28,
29,
34,
35,
36,
37,
38,
39,
40,
41,
42,
42,
43,
43
}
}
}
}
}
},
charge 1,
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 { 923, 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 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 10
},
{
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 '00000371F07F00000000000000000000000000000001620000003060
C1800000000058015400001C00000000000E08C1180432C083000000A003246244008200002102
00088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000
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 "2-[(E,3E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indolin-2-ylid
ene]prop-1-enyl]-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium"
},
{
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 "(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)-2-indol-1-i
umyl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole"
},
{
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 "(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropy
l)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole"
},
{
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 "(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-
2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole"
},
{
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 "(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-
2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole"
},
{
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 "2-[(E,3E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indolin-2-ylid
ene]prop-1-enyl]-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C41H45N2/c1-40(2)34-24-11-13-26-36(34)42(30-16-22
-32-18-7-5-8-19-32)38(40)28-15-29-39-41(3,4)35-25-12-14-27-37(35)43(39)31-17-2
3-33-20-9-6-10-21-33/h5-15,18-21,24-29H,16-17,22-23,30-31H2,1-4H3/q+1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JZRARWAVGWQOTL-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 102, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "565.358274444"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H45N2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "565.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2=CC=CC=C2[N+](=C1C=CC=C3C(C4=CC=CC=C4N3CCCC5=CC=CC=C
5)(C)C)CCCC6=CC=CC=C6)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3CCCC5=CC=
CC=C5)(C)C)CCCC6=CC=CC=C6)C"
},
{
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 { 62, 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 "565.358274444"
}
},
count {
heavy-atom 43,
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 1,
tautomers -1
}
}
}