PC-Compounds ::= {
{
id {
id cid 20846133
},
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,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
8,
42,
13,
53,
14,
54,
25,
59,
25,
7,
8,
26,
27,
9,
29,
30,
10,
28,
11,
31,
32,
12,
33,
34,
15,
35,
36,
14,
37,
14,
16,
38,
39,
40,
41,
17,
43,
44,
18,
45,
21,
50,
20,
22,
46,
47,
24,
48,
49,
23,
51,
52,
23,
55,
58,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 6,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 14,
bottom 16,
below 38,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 10,
lbottom 37,
right 14,
rtop 13,
rbottom 3,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 45,
right 18,
rtop 21,
rbottom 50,
parity same,
type planar
},
planar {
left 22,
ltop 19,
lbottom 55,
right 23,
rtop 21,
rbottom 58,
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 {
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 3732, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 23291, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 80622, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 94651, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 68671, 10, -4 },
{ 49272, 10, -4 },
{ 103312, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 103312, 10, -4 },
{ 71962, 10, -4 }
},
y {
{ 181, 10, -2 },
{ 181, 10, -2 },
{ -69, 10, -2 },
{ -569, 10, -2 },
{ -569, 10, -2 },
{ 331, 10, -2 },
{ 381, 10, -2 },
{ 231, 10, -2 },
{ 481, 10, -2 },
{ 181, 10, -2 },
{ 531, 10, -2 },
{ 81, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ 631, 10, -2 },
{ 31, 10, -2 },
{ 81, 10, -2 },
{ 31, 10, -2 },
{ -269, 10, -2 },
{ -369, 10, -2 },
{ -69, 10, -2 },
{ -219, 10, -2 },
{ -119, 10, -2 },
{ -419, 10, -2 },
{ -519, 10, -2 },
{ 32023, 10, -4 },
{ 38926, 10, -4 },
{ 169, 10, -2 },
{ 39177, 10, -4 },
{ 32274, 10, -4 },
{ 47023, 10, -4 },
{ 53926, 10, -4 },
{ 17023, 10, -4 },
{ 23926, 10, -4 },
{ 54177, 10, -4 },
{ 47274, 10, -4 },
{ 5, 10, -1 },
{ 112, 10, -2 },
{ 631, 10, -2 },
{ 693, 10, -2 },
{ 631, 10, -2 },
{ 212, 10, -2 },
{ -1649, 10, -4 },
{ -1649, 10, -4 },
{ 143, 10, -2 },
{ -21074, 10, -4 },
{ -27977, 10, -4 },
{ -42726, 10, -4 },
{ -35823, 10, -4 },
{ 62, 10, -2 },
{ -5823, 10, -4 },
{ -12726, 10, -4 },
{ 212, 10, -2 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -36074, 10, -4 },
{ -42977, 10, -4 },
{ -88, 10, -2 },
{ -631, 10, -2 }
},
style {
annotation {
wedge-up,
wavy
},
aid1 {
8,
13
},
aid2 {
1,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 426, 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
00000000000000000000001A00000800000814A08002020800000200880020D208000000002020
0008080100000801141200010000500004C00009100388C0800000000000000000000000000000
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,8Z,12E,15S)-11,12,15-trihydroxyicosa-5,8,12-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,8Z,12E,15S)-11,12,15-trihydroxyeicosa-5,8,12-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,8Z,12E,15S)-11,12,15-trihy
droxyicosa-5,8,12-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,8Z,12E,15S)-11,12,15-trihydroxyicosa-5,8,12-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,8Z,12E,15S)-11,12,15-tris(oxidanyl)icosa-5,8,12-trieno
ic 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,8Z,12E,15S)-11,12,15-trihydroxyeicosa-5,8,12-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/c1-2-3-9-12-17(21)15-16-19(23)18(22)13-1
0-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,16-18,21-23H,2-3,5,8-9,11-15H2,1H3,(H,24,
25)/b6-4-,10-7-,19-16+/t17-,18?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IRCJJQZJEPMMMS-BFONTUJPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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(CC=C(C(CC=CCC=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@@H](C/C=C(\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 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}