PC-Compounds ::= {
{
id {
id cid 11764524
},
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,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170
},
element {
o,
o,
o,
o,
o,
o,
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,
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,
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,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
22,
23,
23,
23,
24,
24,
24,
24,
25,
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,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
52,
52,
53,
54,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64
},
aid2 {
16,
155,
17,
156,
18,
157,
58,
59,
60,
65,
61,
66,
59,
65,
66,
13,
16,
67,
68,
14,
17,
69,
70,
15,
18,
71,
72,
19,
73,
74,
20,
75,
76,
21,
77,
78,
32,
79,
35,
80,
36,
81,
37,
82,
83,
38,
84,
85,
39,
86,
87,
23,
28,
88,
89,
29,
90,
91,
26,
30,
92,
93,
27,
31,
94,
95,
33,
96,
97,
34,
98,
99,
40,
100,
101,
41,
102,
103,
42,
104,
105,
43,
106,
107,
47,
108,
109,
44,
110,
111,
45,
112,
113,
51,
114,
115,
52,
116,
117,
46,
118,
119,
48,
120,
121,
49,
122,
123,
50,
124,
125,
53,
126,
127,
54,
128,
129,
55,
130,
131,
56,
132,
133,
57,
134,
135,
62,
136,
137,
53,
138,
63,
139,
140,
64,
141,
142,
59,
143,
144,
54,
145,
55,
146,
147,
148,
149,
65,
150,
151,
66,
152,
153,
60,
61,
154,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 32,
bottom 10,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 35,
bottom 11,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 36,
bottom 12,
below 81,
parity counterclockwise,
type tetrahedral
},
planar {
left 47,
ltop 32,
lbottom 138,
right 53,
rtop 41,
rbottom 147,
parity same,
type planar
},
planar {
left 51,
ltop 35,
lbottom 145,
right 54,
rtop 42,
rbottom 148,
parity same,
type planar
},
planar {
left 52,
ltop 36,
lbottom 146,
right 55,
rtop 43,
rbottom 149,
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,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170
},
conformers {
{
x {
{ 271147, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 167224, 10, -4 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 175885, 10, -4 },
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{ 285368, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 3405, 10, -3 },
{ 905, 10, -3 },
{ -8095, 10, -3 },
{ 2405, 10, -3 },
{ 1905, 10, -3 },
{ 405, 10, -3 },
{ 905, 10, -3 },
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{ -595, 10, -3 },
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{ -7095, 10, -3 },
{ 3905, 10, -3 },
{ 405, 10, -3 },
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{ 6405, 10, -3 },
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{ 1905, 10, -3 },
{ 2405, 10, -3 },
{ 1905, 10, -3 },
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{ 2405, 10, -3 },
{ 1905, 10, -3 },
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{ 3405, 10, -3 },
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{ 6905, 10, -3 },
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{ 1905, 10, -3 },
{ 2405, 10, -3 },
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{ -4095, 10, -3 },
{ -7095, 10, -3 },
{ 2405, 10, -3 },
{ -595, 10, -3 },
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{ 47973, 10, -4 },
{ -11776, 10, -4 },
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{ -612, 10, -2 },
{ -612, 10, -2 },
{ 48224, 10, -4 },
{ 55127, 10, -4 },
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{ 1025, 10, -3 },
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{ 288, 10, -2 },
{ 143, 10, -2 },
{ 143, 10, -2 },
{ 288, 10, -2 },
{ 288, 10, -2 },
{ -56776, 10, -4 },
{ -49873, 10, -4 },
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{ 143, 10, -2 },
{ 143, 10, -2 },
{ -5124, 10, -4 },
{ -12027, 10, -4 },
{ 1595, 10, -3 },
{ 3715, 10, -3 },
{ 595, 10, -3 },
{ -8405, 10, -3 },
{ 288, 10, -2 },
{ 288, 10, -2 },
{ 3224, 10, -4 },
{ 10127, 10, -4 },
{ 78681, 10, -4 },
{ 8715, 10, -3 },
{ 89419, 10, -4 },
{ -35581, 10, -4 },
{ -4405, 10, -3 },
{ -46319, 10, -4 },
{ -65581, 10, -4 },
{ -7405, 10, -3 },
{ -76319, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down
},
aid1 {
16,
17,
18
},
aid2 {
1,
2,
3
}
}
}
}
}
},
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 { 111, 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 "2021.10.14"
},
value ival 9
},
{
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 3
},
{
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 53
},
{
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 '00000371F07C3C000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000801101200010002400005C0000A000388C8A08000000000000000000000000000
000000000000000000'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 "2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl
(Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
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 "(Z,12R)-12-hydroxy-9-octadecenoic acid
2,3-bis[(Z,12R)-12-hydroxy-1-oxooctadec-9-enoxy]propyl ester"
},
{
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 "2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]o
xy]propyl (Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
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 "2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl
(Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
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 "2,3-bis[[(Z,12R)-12-oxidanyloctadec-9-enoyl]oxy]propyl
(Z,12R)-12-oxidanyloctadec-9-enoate"
},
{
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 "(Z,12R)-12-hydroxyoctadec-9-enoic acid
2,3-bis[[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxy]propyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16
-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33
-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-2
7,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,5
3-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZEMPKEQAKRGZGQ-VBJOUPRGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 178, 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 "932.76803489"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C57H104O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "933.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)O
C(=O)CCCCCCCC=CCC(CCCCCC)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C
@H](O)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC"
},
{
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 { 14, 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 "932.76803489"
}
},
count {
heavy-atom 66,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}