PC-Compounds ::= {
{
id {
id cid 5280741
},
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
},
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,
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,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
22,
23,
24,
24,
24
},
aid2 {
6,
50,
7,
54,
16,
58,
25,
59,
25,
7,
8,
26,
15,
27,
12,
28,
29,
10,
11,
30,
31,
13,
32,
33,
14,
34,
35,
14,
36,
19,
37,
38,
39,
17,
40,
17,
18,
41,
44,
21,
42,
43,
47,
48,
49,
22,
23,
45,
46,
23,
51,
24,
52,
53,
55,
25,
56,
57
},
order {
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,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 6,
bottom 15,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 17,
bottom 18,
below 41,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 8,
lbottom 36,
right 14,
rtop 11,
rbottom 39,
parity same,
type planar
},
planar {
left 15,
ltop 7,
lbottom 40,
right 17,
rtop 44,
rbottom 16,
parity opposite,
type planar
},
planar {
left 21,
ltop 18,
lbottom 51,
right 23,
rtop 20,
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,
59
},
conformers {
{
x {
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 141244, 10, -4 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 149904, 10, -4 },
{ 132583, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 149904, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 111972, 10, -4 },
{ 92573, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 147349, 10, -4 },
{ 143364, 10, -4 },
{ 135138, 10, -4 },
{ 139123, 10, -4 },
{ 126477, 10, -4 },
{ 130463, 10, -4 },
{ 123923, 10, -4 },
{ 15601, 10, -3 },
{ 152024, 10, -4 },
{ 137953, 10, -4 },
{ 89282, 10, -4 },
{ 66592, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 80622, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 143704, 10, -4 },
{ 149904, 10, -4 },
{ 156104, 10, -4 },
{ 111972, 10, -4 },
{ 54641, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 92573, 10, -4 },
{ 40611, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 66592, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 206, 10, -2 },
{ 94, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ -3577, 10, -4 },
{ 3326, 10, -4 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ 237, 10, -2 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ 156, 10, -2 },
{ 237, 10, -2 },
{ 206, 10, -2 },
{ 7751, 10, -4 },
{ 7751, 10, -4 },
{ 63, 10, -2 },
{ -3326, 10, -4 },
{ 3577, 10, -4 },
{ -275, 10, -2 },
{ -337, 10, -2 },
{ -275, 10, -2 },
{ 306, 10, -2 },
{ 237, 10, -2 },
{ 3326, 10, -4 },
{ -3577, 10, -4 },
{ -6, 10, -2 },
{ 156, 10, -2 },
{ -18326, 10, -4 },
{ -11423, 10, -4 },
{ 306, 10, -2 },
{ -306, 10, -2 }
},
style {
annotation {
wedge-up,
wavy,
wavy
},
aid1 {
6,
7,
16
},
aid2 {
1,
2,
3
}
}
}
}
}
},
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 { 414, 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 4
},
{
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 15
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000801141200010000500004C0000910038800000000000000000000000000000000
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 "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic
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 "(5Z,9E,12S,14Z)-8,11,12-trihydroxyeicosa-5,9,14-trienoic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,9E,12S,14Z)-8,11,12-trihyd
roxyicosa-5,9,14-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,9E,12S,14Z)-8,11,12-tris(oxidanyl)icosa-5,9,14-trienoi
c acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,9E,12S,14Z)-8,11,12-trihydroxyeicosa-5,9,14-trienoic
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/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(
21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/
b9-7-,10-6-,16-15+/t17?,18-,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WPLPEZUSILBTGP-UIKNIFMXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 31, 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 "354.24062418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H34O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)O)O"
},
{
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\C[C@@H](C(/C=C/C(C/C=C\CCCC(=O)O)O)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 { 98, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.24062418"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 1,
atom-chiral-undef 2,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}