PC-Compounds ::= {
{
id {
id cid 5283146
},
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,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
5,
42,
6,
43,
24,
58,
24,
6,
7,
25,
8,
26,
12,
27,
28,
15,
29,
30,
10,
11,
31,
32,
13,
33,
34,
14,
35,
36,
13,
37,
38,
17,
39,
40,
16,
41,
18,
44,
45,
46,
47,
21,
48,
49,
20,
22,
50,
51,
23,
52,
53,
22,
54,
55,
24,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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 8,
below 26,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 37,
right 13,
rtop 10,
rbottom 38,
parity same,
type planar
},
planar {
left 15,
ltop 8,
lbottom 41,
right 16,
rtop 18,
rbottom 44,
parity same,
type planar
},
planar {
left 21,
ltop 18,
lbottom 54,
right 22,
rtop 19,
rbottom 55,
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 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 61309, 10, -4 },
{ 67372, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 109417, 10, -4 },
{ 105432, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 97206, 10, -4 },
{ 101191, 10, -4 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 118078, 10, -4 },
{ 114092, 10, -4 },
{ 4269, 10, -3 },
{ 7404, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 105772, 10, -4 },
{ 111972, 10, -4 },
{ 118172, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ -6, 10, -2 },
{ -256, 10, -2 },
{ 494, 10, -2 },
{ 494, 10, -2 },
{ -106, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -106, 10, -2 },
{ -306, 10, -2 },
{ -256, 10, -2 },
{ -406, 10, -2 },
{ -106, 10, -2 },
{ -156, 10, -2 },
{ -456, 10, -2 },
{ -156, 10, -2 },
{ -106, 10, -2 },
{ -556, 10, -2 },
{ -6, 10, -2 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ 44, 10, -2 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ 444, 10, -2 },
{ -635, 10, -3 },
{ -1985, 10, -3 },
{ -20349, 10, -4 },
{ -20349, 10, -4 },
{ -5851, 10, -4 },
{ -5851, 10, -4 },
{ -31677, 10, -4 },
{ -24774, 10, -4 },
{ -24523, 10, -4 },
{ -31426, 10, -4 },
{ -39523, 10, -4 },
{ -46426, 10, -4 },
{ -44, 10, -2 },
{ -125, 10, -2 },
{ -46677, 10, -4 },
{ -39774, 10, -4 },
{ -218, 10, -2 },
{ 25, 10, -2 },
{ -287, 10, -2 },
{ -137, 10, -2 },
{ -556, 10, -2 },
{ -618, 10, -2 },
{ -556, 10, -2 },
{ -1677, 10, -4 },
{ 5226, 10, -4 },
{ 13574, 10, -4 },
{ 20477, 10, -4 },
{ 35226, 10, -4 },
{ 28323, 10, -4 },
{ 13, 10, -2 },
{ 175, 10, -2 },
{ 28574, 10, -4 },
{ 35477, 10, -4 },
{ 556, 10, -2 }
},
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
0008080100000801101200010000400004C0000900038800000000000000000000000000000000
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 "(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-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 "(5Z,8Z,14Z)-11,12-dihydroxyeicosa-5,8,14-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 "(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,
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 "(5Z,8Z,14Z)-11,12-dihydroxyicosa-5,8,14-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 "(5Z,8Z,14Z)-11,12-bis(oxidanyl)icosa-5,8,14-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 "(5Z,8Z,14Z)-11,12-dihydroxyeicosa-5,8,14-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/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-
7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,
24)/b8-6-,12-9-,13-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LRPPQRCHCPFBPE-KROJNAHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 44, 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(C(CC=CCC=CCCCC(=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\CC(C(C/C=C\C/C=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
}
}
}