PC-Compounds ::= {
{
id {
id cid 5283142
},
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
},
element {
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
23,
24
},
aid2 {
5,
36,
6,
37,
17,
58,
17,
6,
7,
25,
9,
26,
8,
27,
28,
10,
29,
30,
11,
31,
32,
17,
33,
34,
16,
35,
13,
14,
38,
39,
15,
40,
41,
19,
42,
43,
20,
44,
45,
18,
46,
22,
47,
48,
23,
49,
50,
51,
52,
23,
24,
53,
54,
24,
55,
56,
57
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 5,
bottom 9,
below 26,
parity any,
type tetrahedral
},
planar {
left 11,
ltop 9,
lbottom 35,
right 16,
rtop 18,
rbottom 46,
parity same,
type planar
},
planar {
left 19,
ltop 14,
lbottom 49,
right 23,
rtop 21,
rbottom 56,
parity same,
type planar
},
planar {
left 22,
ltop 18,
lbottom 55,
right 24,
rtop 21,
rbottom 57,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 61309, 10, -4 },
{ 84692, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 94651, 10, -4 },
{ 63301, 10, -4 },
{ 827, 10, -2 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 79451, 10, -4 },
{ 83437, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 6655, 10, -3 },
{ 62565, 10, -4 },
{ 108681, 10, -4 },
{ 97206, 10, -4 },
{ 101191, 10, -4 },
{ 94651, 10, -4 },
{ 62471, 10, -4 },
{ 68671, 10, -4 },
{ 74871, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 117341, 10, -4 },
{ 108681, 10, -4 },
{ 117341, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 1595, 10, -3 },
{ 4095, 10, -3 },
{ 3095, 10, -3 },
{ 1595, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ 3095, 10, -3 },
{ 3095, 10, -3 },
{ -1905, 10, -3 },
{ -2905, 10, -3 },
{ -1405, 10, -3 },
{ -3405, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ 1595, 10, -3 },
{ -1905, 10, -3 },
{ -4405, 10, -3 },
{ -405, 10, -3 },
{ 1095, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ 217, 10, -2 },
{ 352, 10, -2 },
{ 357, 10, -2 },
{ 357, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 357, 10, -2 },
{ 357, 10, -2 },
{ 3715, 10, -3 },
{ 1285, 10, -3 },
{ 4405, 10, -3 },
{ -13224, 10, -4 },
{ -20127, 10, -4 },
{ -34876, 10, -4 },
{ -27973, 10, -4 },
{ -9301, 10, -4 },
{ -9301, 10, -4 },
{ -28224, 10, -4 },
{ -35127, 10, -4 },
{ 2905, 10, -3 },
{ 17027, 10, -4 },
{ 10124, 10, -4 },
{ -2525, 10, -3 },
{ -4405, 10, -3 },
{ -5025, 10, -3 },
{ -4405, 10, -3 },
{ 1776, 10, -4 },
{ -5127, 10, -4 },
{ 1405, 10, -3 },
{ -1715, 10, -3 },
{ -215, 10, -3 },
{ 2785, 10, -3 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
5,
6
},
aid2 {
25,
26
}
}
}
}
}
},
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 { 385, 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 4
},
{
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 15
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000801101200010000400004C00009000388ECA4C000000000000000000000000000
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 "(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid"
},
{
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 "(8Z,11Z,14Z)-5,6-dihydroxyeicosa-8,11,14-trienoic acid"
},
{
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 "(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,
14-trienoic acid"
},
{
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 "(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid"
},
{
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 "(8Z,11Z,14Z)-5,6-bis(oxidanyl)icosa-8,11,14-trienoic acid"
},
{
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 "(8Z,11Z,14Z)-5,6-dihydroxyeicosa-8,11,14-trienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)
19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,2
3,24)/b7-6-,10-9-,13-12-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GFNYAPAJUNPMGH-QNEBEIHSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 45, 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 "338.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "338.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CCC=CCC(C(CCCC(=O)O)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 "CCCCC/C=C\C/C=C\C/C=C\CC(C(CCCC(=O)O)O)O"
},
{
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 { 778, 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 "338.24570956"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}