PC-Compounds ::= {
{
id {
id cid 59125730
},
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,
60
},
element {
o,
o,
o,
c,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
22,
24,
24,
24
},
aid2 {
7,
55,
23,
24,
23,
5,
6,
25,
26,
7,
27,
28,
8,
29,
30,
13,
31,
14,
32,
33,
10,
11,
34,
35,
12,
36,
37,
15,
38,
39,
18,
40,
41,
20,
42,
43,
44,
45,
19,
46,
17,
19,
47,
48,
22,
49,
50,
21,
51,
52,
21,
53,
54,
23,
56,
57,
58,
59,
60
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 5,
bottom 13,
below 31,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 7,
lbottom 42,
right 20,
rtop 53,
rbottom 21,
parity opposite,
type planar
},
planar {
left 15,
ltop 11,
lbottom 46,
right 19,
rtop 16,
rbottom 52,
parity same,
type planar
},
planar {
left 18,
ltop 12,
lbottom 51,
right 21,
rtop 20,
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,
58,
59,
60
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 167224, 10, -4 },
{ 158564, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 97942, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 175885, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 68671, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 71962, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 109893, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 137258, 10, -4 },
{ 145229, 10, -4 },
{ 103312, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 57932, 10, -4 },
{ 153889, 10, -4 },
{ 145919, 10, -4 },
{ 172785, 10, -4 },
{ 181254, 10, -4 },
{ 178985, 10, -4 }
},
y {
{ 119, 10, -2 },
{ -181, 10, -2 },
{ -331, 10, -2 },
{ 219, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ 219, 10, -2 },
{ 219, 10, -2 },
{ -31, 10, -2 },
{ 69, 10, -2 },
{ -81, 10, -2 },
{ 119, 10, -2 },
{ 269, 10, -2 },
{ 269, 10, -2 },
{ -181, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ 219, 10, -2 },
{ -231, 10, -2 },
{ 219, 10, -2 },
{ 269, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 1715, 10, -3 },
{ 1715, 10, -3 },
{ 3165, 10, -3 },
{ 3165, 10, -3 },
{ 3165, 10, -3 },
{ 3165, 10, -3 },
{ 188, 10, -2 },
{ 1715, 10, -3 },
{ 1715, 10, -3 },
{ -2023, 10, -4 },
{ -8926, 10, -4 },
{ 5823, 10, -4 },
{ 12726, 10, -4 },
{ -9177, 10, -4 },
{ -2274, 10, -4 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ 331, 10, -2 },
{ 32269, 10, -4 },
{ 3, 10, 0 },
{ 21531, 10, -4 },
{ -212, 10, -2 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ -27849, 10, -4 },
{ -27849, 10, -4 },
{ 25, 10, -1 },
{ -293, 10, -2 },
{ 157, 10, -2 },
{ 331, 10, -2 },
{ 88, 10, -2 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ -28469, 10, -4 },
{ -262, 10, -2 },
{ -17731, 10, -4 }
},
style {
annotation {
wavy
},
aid1 {
7
},
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 { 369, 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 1
},
{
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 16
},
{
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
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000808141200010000500004800008900388C0000000000000000000000000000000
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 "methyl (5Z,11Z,13E)-15-hydroxyicosa-5,11,13-trienoate"
},
{
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,11Z,13E)-15-hydroxyeicosa-5,11,13-trienoic acid methyl
ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5Z,11Z,13E)-15-hydroxyicosa-5,11,13-trienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl (5Z,11Z,13E)-15-hydroxyicosa-5,11,13-trienoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl (5Z,11Z,13E)-15-oxidanylicosa-5,11,13-trienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,11Z,13E)-15-hydroxyeicosa-5,11,13-trienoic acid methyl
ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H36O3/c1-3-4-14-17-20(22)18-15-12-10-8-6-5-7-9
-11-13-16-19-21(23)24-2/h9-12,15,18,20,22H,3-8,13-14,16-17,19H2,1-2H3/b11-9-,1
2-10-,18-15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BYOJMBPUUAZSRI-YWVMYMHNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 58, 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 "336.26644501"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H36O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C=CC=CCCCCC=CCCCC(=O)OC)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\CCCC/C=C\CCCC(=O)OC)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 { 465, 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 "336.26644501"
}
},
count {
heavy-atom 24,
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
}
}
}