PC-Compounds ::= {
{
id {
id cid 57490012
},
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
},
element {
na,
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,
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 {
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
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,
19,
20,
20,
20,
21,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
7,
56,
22,
23,
22,
6,
7,
27,
28,
8,
29,
30,
13,
31,
14,
32,
33,
10,
11,
34,
35,
12,
36,
37,
15,
38,
39,
16,
40,
41,
18,
42,
43,
17,
44,
45,
19,
46,
47,
20,
48,
49,
21,
50,
51,
19,
52,
53,
22,
54,
55,
57,
58,
59,
24,
60,
61,
25,
62,
63,
26,
64,
65,
66,
67,
68
},
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,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 2,
top 13,
bottom 5,
below 31,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 13,
lbottom 52,
right 19,
rtop 15,
rbottom 53,
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
},
conformers {
{
x {
{ 68237, 10, -4 },
{ 57331, 10, -4 },
{ 117953, 10, -4 },
{ 126613, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 91972, 10, -4 },
{ 100632, 10, -4 },
{ 91972, 10, -4 },
{ 100632, 10, -4 },
{ 65991, 10, -4 },
{ 2269, 10, -3 },
{ 83312, 10, -4 },
{ 109292, 10, -4 },
{ 1403, 10, -3 },
{ 74651, 10, -4 },
{ 83312, 10, -4 },
{ 109292, 10, -4 },
{ 5369, 10, -4 },
{ 117953, 10, -4 },
{ 126613, 10, -4 },
{ 126613, 10, -4 },
{ 135273, 10, -4 },
{ 135273, 10, -4 },
{ 52656, 10, -4 },
{ 44685, 10, -4 },
{ 36025, 10, -4 },
{ 43996, 10, -4 },
{ 627, 10, -2 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 89851, 10, -4 },
{ 85866, 10, -4 },
{ 102753, 10, -4 },
{ 106738, 10, -4 },
{ 94092, 10, -4 },
{ 98078, 10, -4 },
{ 98512, 10, -4 },
{ 94526, 10, -4 },
{ 69976, 10, -4 },
{ 62006, 10, -4 },
{ 18705, 10, -4 },
{ 26675, 10, -4 },
{ 81191, 10, -4 },
{ 77206, 10, -4 },
{ 111413, 10, -4 },
{ 115398, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 74651, 10, -4 },
{ 88681, 10, -4 },
{ 107172, 10, -4 },
{ 103187, 10, -4 },
{ 51962, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 128733, 10, -4 },
{ 132719, 10, -4 },
{ 124492, 10, -4 },
{ 120507, 10, -4 },
{ 137394, 10, -4 },
{ 141379, 10, -4 },
{ 141473, 10, -4 },
{ 135273, 10, -4 },
{ 129073, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 281, 10, -2 },
{ 1131, 10, -2 },
{ 981, 10, -2 },
{ 431, 10, -2 },
{ 381, 10, -2 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ 681, 10, -2 },
{ 731, 10, -2 },
{ 581, 10, -2 },
{ 831, 10, -2 },
{ 431, 10, -2 },
{ 381, 10, -2 },
{ 531, 10, -2 },
{ 881, 10, -2 },
{ 431, 10, -2 },
{ 381, 10, -2 },
{ 431, 10, -2 },
{ 981, 10, -2 },
{ 381, 10, -2 },
{ 1031, 10, -2 },
{ 1181, 10, -2 },
{ 1281, 10, -2 },
{ 1331, 10, -2 },
{ 1431, 10, -2 },
{ 4785, 10, -3 },
{ 4785, 10, -3 },
{ 3335, 10, -3 },
{ 3335, 10, -3 },
{ 35, 10, -1 },
{ 4785, 10, -3 },
{ 4785, 10, -3 },
{ 73926, 10, -4 },
{ 67023, 10, -4 },
{ 67274, 10, -4 },
{ 74177, 10, -4 },
{ 52274, 10, -4 },
{ 59177, 10, -4 },
{ 88926, 10, -4 },
{ 82023, 10, -4 },
{ 4785, 10, -3 },
{ 4785, 10, -3 },
{ 3335, 10, -3 },
{ 3335, 10, -3 },
{ 58926, 10, -4 },
{ 52023, 10, -4 },
{ 82274, 10, -4 },
{ 89177, 10, -4 },
{ 4785, 10, -3 },
{ 4785, 10, -3 },
{ 319, 10, -2 },
{ 4, 10, 0 },
{ 103926, 10, -4 },
{ 97023, 10, -4 },
{ 25, 10, -1 },
{ 43469, 10, -4 },
{ 35, 10, -1 },
{ 32731, 10, -4 },
{ 112274, 10, -4 },
{ 119177, 10, -4 },
{ 133926, 10, -4 },
{ 127023, 10, -4 },
{ 127274, 10, -4 },
{ 134177, 10, -4 },
{ 1431, 10, -2 },
{ 1493, 10, -2 },
{ 1431, 10, -2 }
},
style {
annotation {
wedge-down
},
aid1 {
7
},
aid2 {
2
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 312, 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 1
},
{
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 19
},
{
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 '00000371F07830200000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800101200010002400004C00008000388C8A08000000000000000000000000000
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 "sodium;butyl (Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
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 "sodium;(Z,12R)-12-hydroxy-9-octadecenoic acid butyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;butyl
(Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;butyl (Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;butyl (Z,12R)-12-oxidanyloctadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(Z,12R)-12-hydroxyoctadec-9-enoic acid butyl 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/C22H42O3.Na/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-
11-13-16-19-22(24)25-20-6-4-2;/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3;/q;+1/b1
5-12-;/t21-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PGFBOTFIWOVQTH-OSMKWQFQSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.30316448"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H42NaO3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "377.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)O.[Na+]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCCC)O.[Na+]"
},
{
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 { 465, 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 "377.30316448"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}