PC-Compounds ::= {
{
id {
id cid 11954059
},
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,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
7,
37,
10,
43,
15,
52,
25,
59,
25,
7,
8,
26,
27,
10,
28,
9,
29,
30,
11,
31,
32,
12,
33,
13,
34,
35,
14,
36,
39,
40,
41,
15,
38,
16,
42,
17,
44,
45,
19,
46,
20,
22,
47,
48,
21,
51,
24,
49,
50,
23,
53,
54,
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,
double,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 6,
bottom 10,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 7,
bottom 12,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 14,
bottom 16,
below 42,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 10,
lbottom 36,
right 14,
rtop 38,
rbottom 15,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 46,
right 19,
rtop 21,
rbottom 51,
parity same,
type planar
},
planar {
left 22,
ltop 18,
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 {
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 85991, 10, -4 },
{ 129292, 10, -4 },
{ 77331, 10, -4 },
{ 137953, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 100021, 10, -4 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 116647, 10, -4 },
{ 124617, 10, -4 },
{ 80622, 10, -4 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 77331, 10, -4 },
{ 100021, 10, -4 },
{ 68671, 10, -4 },
{ 134853, 10, -4 },
{ 143322, 10, -4 },
{ 141053, 10, -4 },
{ 6538, 10, -3 },
{ 80622, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 4269, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 2, 10, 0 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 2, 10, 0 },
{ 5135, 10, -3 }
},
y {
{ 3905, 10, -3 },
{ 1405, 10, -3 },
{ 3905, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ -595, 10, -3 },
{ 2405, 10, -3 },
{ -1595, 10, -3 },
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ 905, 10, -3 },
{ -2095, 10, -3 },
{ -3095, 10, -3 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 3215, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 2095, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 3525, 10, -3 },
{ 4215, 10, -3 },
{ 1785, 10, -3 },
{ 18681, 10, -4 },
{ 2095, 10, -3 },
{ 29419, 10, -4 },
{ 3215, 10, -3 },
{ 1095, 10, -3 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 3525, 10, -3 },
{ -7027, 10, -4 },
{ -124, 10, -4 },
{ -14873, 10, -4 },
{ -21776, 10, -4 },
{ 2715, 10, -3 },
{ 4215, 10, -3 },
{ 8224, 10, -4 },
{ 15127, 10, -4 },
{ -405, 10, -3 },
{ -22027, 10, -4 },
{ -15124, 10, -4 },
{ 1215, 10, -3 },
{ -4215, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
7,
10,
15
},
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
0008080100000801141200010000500004C00009100388C0A00000000000000000000000000000
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)-11,14,15-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)-11,14,15-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)-11,14,15-trihydroxyicosa-
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)-11,14,15-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)-11,14,15-tris(oxidanyl)icosa-5,8,12-trienoic
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)-11,14,15-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/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-1
0-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,
25)/b6-4-,10-7-,16-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YCFPVUKKIWMCJK-LTCHCNGXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
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(C(C=CC(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 "CCCCCC(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 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}