PC-Compounds ::= {
{
id {
id cid 6434207
},
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,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130
},
element {
o,
o,
o,
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,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
49,
49,
49,
50,
50,
50
},
aid2 {
4,
14,
23,
33,
33,
5,
6,
12,
7,
51,
52,
10,
53,
54,
8,
55,
56,
9,
57,
58,
13,
19,
59,
11,
60,
61,
14,
18,
62,
63,
64,
15,
65,
66,
20,
16,
67,
68,
17,
69,
70,
21,
25,
71,
23,
26,
72,
73,
74,
22,
27,
24,
75,
76,
23,
29,
28,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
30,
88,
89,
90,
91,
92,
31,
32,
93,
94,
95,
96,
97,
98,
99,
34,
35,
100,
101,
36,
102,
103,
37,
104,
105,
38,
106,
107,
39,
108,
109,
40,
110,
111,
41,
112,
113,
42,
114,
43,
115,
44,
116,
117,
48,
118,
46,
47,
119,
120,
48,
121,
122,
49,
123,
124,
125,
50,
126,
127,
128,
129,
130
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 6,
below 12,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 13,
bottom 19,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 21,
bottom 25,
below 71,
parity any,
type tetrahedral
},
planar {
left 41,
ltop 40,
lbottom 114,
right 42,
rtop 43,
rbottom 115,
parity same,
type planar
},
planar {
left 44,
ltop 43,
lbottom 118,
right 48,
rtop 46,
rbottom 125,
parity same,
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,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130
},
conformers {
{
x {
{ 155552, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 164613, 10, -4 },
{ 174613, 10, -4 },
{ 164613, 10, -4 },
{ 179646, 10, -4 },
{ 189646, 10, -4 },
{ 19468, 10, -3 },
{ 155552, 10, -4 },
{ 146613, 10, -4 },
{ 16958, 10, -3 },
{ 204679, 10, -4 },
{ 146613, 10, -4 },
{ 209713, 10, -4 },
{ 219713, 10, -4 },
{ 224746, 10, -4 },
{ 137953, 10, -4 },
{ 189713, 10, -4 },
{ 137953, 10, -4 },
{ 234746, 10, -4 },
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 239779, 10, -4 },
{ 219779, 10, -4 },
{ 137953, 10, -4 },
{ 137953, 10, -4 },
{ 249779, 10, -4 },
{ 120632, 10, -4 },
{ 254813, 10, -4 },
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{ 249846, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
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{ 4269, 10, -3 },
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{ 4269, 10, -3 },
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{ 173513, 10, -4 },
{ 180431, 10, -4 },
{ 170722, 10, -4 },
{ 166704, 10, -4 },
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{ 195464, 10, -4 },
{ 18848, 10, -3 },
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{ 137953, 10, -4 },
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{ 137953, 10, -4 },
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{ 271012, 10, -4 },
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{ 244465, 10, -4 },
{ 107297, 10, -4 },
{ 99326, 10, -4 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
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{ 82006, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 2, 10, 0 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 }
},
y {
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{ -15, 10, -1 },
{ -3, 10, 0 },
{ -30208, 10, -4 },
{ -30247, 10, -4 },
{ -19792, 10, -4 },
{ -21606, 10, -4 },
{ -21644, 10, -4 },
{ -13003, 10, -4 },
{ -14653, 10, -4 },
{ -2, 10, 0 },
{ -38888, 10, -4 },
{ -13042, 10, -4 },
{ -3, 10, 0 },
{ -4401, 10, -4 },
{ -444, 10, -3 },
{ 4201, 10, -4 },
{ -15, 10, -1 },
{ -4324, 10, -4 },
{ -35, 10, -1 },
{ 4163, 10, -4 },
{ -3, 10, 0 },
{ -2, 10, 0 },
{ 12804, 10, -4 },
{ 12881, 10, -4 },
{ -5, 10, -1 },
{ -45, 10, -1 },
{ 12765, 10, -4 },
{ -35, 10, -1 },
{ 21406, 10, -4 },
{ 21368, 10, -4 },
{ 30086, 10, -4 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ 0, 10, 0 },
{ 25, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ -36348, 10, -4 },
{ -3239, 10, -3 },
{ -20853, 10, -4 },
{ -13955, 10, -4 },
{ -15504, 10, -4 },
{ -19463, 10, -4 },
{ -27746, 10, -4 },
{ -23787, 10, -4 },
{ -1298, 10, -3 },
{ -9863, 10, -4 },
{ -9956, 10, -4 },
{ -41967, 10, -4 },
{ -44269, 10, -4 },
{ -35808, 10, -4 },
{ -19144, 10, -4 },
{ -15185, 10, -4 },
{ 1701, 10, -4 },
{ -2258, 10, -4 },
{ -10541, 10, -4 },
{ -6583, 10, -4 },
{ 4225, 10, -4 },
{ -1245, 10, -4 },
{ 1057, 10, -4 },
{ -7403, 10, -4 },
{ -1939, 10, -4 },
{ 202, 10, -3 },
{ 18905, 10, -4 },
{ 14947, 10, -4 },
{ 1596, 10, -3 },
{ 18262, 10, -4 },
{ 9802, 10, -4 },
{ -5, 10, -1 },
{ 12, 10, -2 },
{ -5, 10, -1 },
{ -45, 10, -1 },
{ -512, 10, -2 },
{ -45, 10, -1 },
{ 6664, 10, -4 },
{ 10622, 10, -4 },
{ -29631, 10, -4 },
{ -381, 10, -2 },
{ -40369, 10, -4 },
{ 26763, 10, -4 },
{ 15168, 10, -4 },
{ 21344, 10, -4 },
{ 27567, 10, -4 },
{ 33165, 10, -4 },
{ 35467, 10, -4 },
{ 27006, 10, -4 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ -262, 10, -2 },
{ -181, 10, -2 },
{ -6077, 10, -4 },
{ 826, 10, -4 },
{ -31, 10, -2 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 9174, 10, -4 },
{ 16077, 10, -4 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 131, 10, -2 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 39631, 10, -4 },
{ 481, 10, -2 },
{ 50369, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
9,
11,
11,
14,
17,
18,
20,
22
},
aid2 {
12,
19,
14,
18,
20,
25,
23,
22,
23
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 921, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 28
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C30000000000000000000000000000000000000003440
00000000000000910000001A00000000000D44809800020E80000400880220D208000208002020
000888010408880C263284311A823A20A4C01108A807C8C8F08EC1000300001800008200060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6
-yl] (9Z,12Z)-octadeca-9,12-dienoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9Z,12Z)-octadeca-9,12-dienoic acid
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran
-6-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihy
drochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihy
drochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihy
drochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9Z,12Z)-octadeca-9,12-dienoic acid
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C47H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-2
2-23-24-33-44(48)49-45-40(6)41(7)46-43(42(45)8)34-36-47(9,50-46)35-27-32-39(5)
31-26-30-38(4)29-25-28-37(2)3/h14-15,17-18,37-39H,10-13,16,19-36H2,1-9H3/b15-1
4-,18-17-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OFUHPGMOWVHNPN-NFYLBXPESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 176, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "692.61074641"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C47H80O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "693.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC=CCCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)OC(CC2)(C)CCCC
(C)CCCC(C)CCCC(C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)OC(CC2)(C)
CCCC(C)CCCC(C)CCCC(C)C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 355, 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 "692.61074641"
}
},
count {
heavy-atom 50,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}