PC-Compounds ::= {
{
id {
id cid 59136572
},
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
},
element {
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
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,
40,
40,
40,
41,
41,
41
},
aid2 {
6,
7,
38,
106,
39,
107,
38,
39,
8,
14,
42,
9,
15,
43,
10,
44,
45,
11,
46,
47,
12,
48,
49,
13,
50,
51,
16,
52,
53,
17,
54,
55,
22,
56,
57,
23,
58,
59,
18,
60,
61,
19,
62,
63,
20,
64,
65,
21,
66,
67,
24,
68,
69,
25,
70,
71,
26,
72,
27,
73,
30,
74,
75,
31,
76,
77,
28,
78,
29,
79,
32,
80,
81,
33,
82,
83,
38,
84,
85,
39,
86,
87,
34,
88,
89,
35,
90,
91,
36,
92,
93,
37,
94,
95,
40,
96,
97,
41,
98,
99,
100,
101,
102,
103,
104,
105
},
order {
single,
single,
single,
single,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 14,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 9,
bottom 15,
below 43,
parity any,
type tetrahedral
},
planar {
left 22,
ltop 14,
lbottom 72,
right 26,
rtop 78,
rbottom 28,
parity opposite,
type planar
},
planar {
left 23,
ltop 15,
lbottom 73,
right 27,
rtop 79,
rbottom 29,
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,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 149904, 10, -4 },
{ 63301, 10, -4 },
{ 132583, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
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{ 71962, 10, -4 },
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{ 63301, 10, -4 },
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{ 2866, 10, -3 },
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{ 54641, 10, -4 },
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{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 172785, 10, -4 },
{ 181254, 10, -4 },
{ 178985, 10, -4 },
{ 45981, 10, -4 },
{ 149904, 10, -4 }
},
y {
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{ -4, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 319, 10, -2 },
{ 412, 10, -2 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 4174, 10, -4 },
{ 11077, 10, -4 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ -10826, 10, -4 },
{ -3923, 10, -4 },
{ -3923, 10, -4 },
{ -10826, 10, -4 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ 288, 10, -2 },
{ 288, 10, -2 },
{ -25826, 10, -4 },
{ -18923, 10, -4 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
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{ -26077, 10, -4 },
{ -19174, 10, -4 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
{ 3025, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 4475, 10, -3 },
{ 40369, 10, -4 },
{ 319, 10, -2 },
{ 29631, 10, -4 },
{ 29631, 10, -4 },
{ 319, 10, -2 },
{ 40369, 10, -4 },
{ -462, 10, -2 },
{ -462, 10, -2 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
6,
7
},
aid2 {
8,
9
}
}
}
}
}
},
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 { 588, 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 5
},
{
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 2
},
{
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 32
},
{
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 '00000371F07C38000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800001200010002400004C00008000388C8A08000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-10-[(E)-1-(8-carboxyoctyl)non-3-enoxy]octadec-12-enoic
acid"
},
{
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 "(E)-10-[(E)-17-carboxyheptadec-6-en-9-yl]oxy-12-octadeceno
ic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-10-[(E)-17-carboxyheptadec-6-en-9-yl]oxy
octadec-12-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-10-[(E)-17-carboxyheptadec-6-en-9-yl]oxyoctadec-12-eno
ic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-10-[(E)-18-oxidanyl-18-oxidanylidene-octadec-6-en-9-yl
]oxyoctadec-12-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-10-[(E)-1-(8-carboxyoctyl)non-3-enoxy]octadec-12-enoic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C36H66O5/c1-3-5-7-9-15-21-27-33(29-23-17-11-13-19
-25-31-35(37)38)41-34(28-22-16-10-8-6-4-2)30-24-18-12-14-20-26-32-36(39)40/h15
-16,21-22,33-34H,3-14,17-20,23-32H2,1-2H3,(H,37,38)(H,39,40)/b21-15+,22-16+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OIPYQZYNPGNSJP-YHARCJFQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 125, 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 "578.49102520"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C36H66O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "578.9"
},
{
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)O)OC(CCCCCCCCC(=O)O)CC=CCCCCC"
},
{
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/CC(OC(C/C=C/CCCCC)CCCCCCCCC(=O)O)CCCCCCCCC(=O)O"
},
{
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 { 838, 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 "578.49102520"
}
},
count {
heavy-atom 41,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}