PC-Compounds ::= {
{
id {
id cid 60060296
},
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
},
element {
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
4,
42,
23,
57,
23,
5,
6,
24,
10,
25,
26,
11,
27,
28,
8,
9,
29,
30,
13,
31,
32,
12,
33,
34,
14,
35,
36,
12,
37,
40,
15,
38,
39,
16,
41,
43,
44,
45,
17,
46,
20,
47,
48,
19,
21,
49,
50,
22,
51,
52,
21,
53,
54,
23,
55,
56
},
order {
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,
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 4,
above 1,
top 5,
bottom 6,
below 24,
parity any,
type tetrahedral
},
planar {
left 11,
ltop 6,
lbottom 37,
right 12,
rtop 9,
rbottom 40,
parity same,
type planar
},
planar {
left 14,
ltop 10,
lbottom 41,
right 16,
rtop 17,
rbottom 46,
parity same,
type planar
},
planar {
left 20,
ltop 17,
lbottom 53,
right 21,
rtop 18,
rbottom 54,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 45981, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 31951, 10, -4 },
{ 89282, 10, -4 },
{ 57932, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 103312, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ 6, 10, -2 },
{ -494, 10, -2 },
{ -494, 10, -2 },
{ 106, 10, -2 },
{ 156, 10, -2 },
{ 156, 10, -2 },
{ 306, 10, -2 },
{ 406, 10, -2 },
{ 256, 10, -2 },
{ 106, 10, -2 },
{ 106, 10, -2 },
{ 156, 10, -2 },
{ 456, 10, -2 },
{ 156, 10, -2 },
{ 556, 10, -2 },
{ 106, 10, -2 },
{ 6, 10, -2 },
{ -194, 10, -2 },
{ -294, 10, -2 },
{ -44, 10, -2 },
{ -144, 10, -2 },
{ -344, 10, -2 },
{ -444, 10, -2 },
{ 75, 10, -2 },
{ 20349, 10, -4 },
{ 20349, 10, -4 },
{ 20349, 10, -4 },
{ 20349, 10, -4 },
{ 31677, 10, -4 },
{ 24774, 10, -4 },
{ 39523, 10, -4 },
{ 46426, 10, -4 },
{ 24523, 10, -4 },
{ 31426, 10, -4 },
{ 5851, 10, -4 },
{ 5851, 10, -4 },
{ 44, 10, -2 },
{ 46677, 10, -4 },
{ 39774, 10, -4 },
{ 125, 10, -2 },
{ 218, 10, -2 },
{ -25, 10, -2 },
{ 556, 10, -2 },
{ 618, 10, -2 },
{ 556, 10, -2 },
{ 137, 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
},
aid1 {
4
},
aid2 {
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 356, 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 3
},
{
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 2
},
{
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 '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000800101200010000400004C0000800038800000000000000000000000000000000
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,14Z)-12-hydroxyicosa-5,8,14-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,8Z,14Z)-12-hydroxyeicosa-5,8,14-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,8Z,14Z)-12-hydroxyicosa-5,8,14-tr
ienoic 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,14Z)-12-hydroxyicosa-5,8,14-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,8Z,14Z)-12-oxidanylicosa-5,8,14-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,14Z)-12-hydroxyeicosa-5,8,14-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/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7
-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/b9-7-,11-8-,
13-10-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RFAKHEWADWLSJX-METGYZFWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 54, 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 "322.25079494"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H34O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC(CCC=CCC=CCCCC(=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\CC(CC/C=C\C/C=C\CCCC(=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 { 575, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "322.25079494"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}