PC-Compounds ::= {
{
id {
id cid 59063224
},
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,
61,
62
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24
},
aid2 {
12,
57,
23,
24,
23,
5,
6,
25,
26,
7,
27,
28,
8,
29,
30,
9,
31,
32,
10,
33,
34,
14,
35,
36,
16,
37,
38,
12,
13,
39,
40,
15,
41,
17,
42,
43,
15,
44,
45,
18,
46,
21,
47,
48,
19,
51,
20,
49,
50,
22,
52,
53,
54,
55,
56,
23,
58,
59,
60,
61,
62
},
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,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 15,
bottom 11,
below 41,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop 9,
lbottom 44,
right 15,
rtop 12,
rbottom 45,
parity same,
type planar
},
planar {
left 16,
ltop 10,
lbottom 46,
right 18,
rtop 19,
rbottom 51,
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,
61,
62
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 6001, 10, -3 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 111972, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 111972, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 49272, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 }
},
y {
{ 419, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ 219, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ 369, 10, -2 },
{ 69, 10, -2 },
{ 419, 10, -2 },
{ -31, 10, -2 },
{ 569, 10, -2 },
{ 519, 10, -2 },
{ 519, 10, -2 },
{ 519, 10, -2 },
{ 569, 10, -2 },
{ -81, 10, -2 },
{ 569, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ -331, 10, -2 },
{ 519, 10, -2 },
{ -381, 10, -2 },
{ -481, 10, -2 },
{ -631, 10, -2 },
{ 20823, 10, -4 },
{ 27726, 10, -4 },
{ 27977, 10, -4 },
{ 21074, 10, -4 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ 35823, 10, -4 },
{ 42726, 10, -4 },
{ 5823, 10, -4 },
{ 12726, 10, -4 },
{ 42977, 10, -4 },
{ 36074, 10, -4 },
{ -2023, 10, -4 },
{ -8926, 10, -4 },
{ 6165, 10, -3 },
{ 6165, 10, -3 },
{ 488, 10, -2 },
{ 4715, 10, -3 },
{ 4715, 10, -3 },
{ 55, 10, -1 },
{ 631, 10, -2 },
{ -5, 10, -1 },
{ 6165, 10, -3 },
{ 6165, 10, -3 },
{ -17274, 10, -4 },
{ -24177, 10, -4 },
{ -212, 10, -2 },
{ -38926, 10, -4 },
{ -32023, 10, -4 },
{ 57269, 10, -4 },
{ 488, 10, -2 },
{ 46531, 10, -4 },
{ 388, 10, -2 },
{ -32274, 10, -4 },
{ -39177, 10, -4 },
{ -631, 10, -2 },
{ -693, 10, -2 },
{ -631, 10, -2 }
},
style {
annotation {
wedge-down
},
aid1 {
12
},
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 { 334, 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 17
},
{
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
000808010000080014120001000050000480000810038880800000000000000000000000000000
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,14Z,16R)-16-hydroxyicosa-5,14-dienoate"
},
{
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,14Z,16R)-16-hydroxyeicosa-5,14-dienoic 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,14Z,16R)-16-hydroxyicosa-5,14-dienoate"
},
{
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,14Z,16R)-16-hydroxyicosa-5,14-dienoate"
},
{
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,14Z,16R)-16-oxidanylicosa-5,14-dienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,14Z,16R)-16-hydroxyeicosa-5,14-dienoic 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/C21H38O3/c1-3-4-17-20(22)18-15-13-11-9-7-5-6-8-10
-12-14-16-19-21(23)24-2/h10,12,15,18,20,22H,3-9,11,13-14,16-17,19H2,1-2H3/b12-
10-,18-15-/t20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YWNNKZHRRXADOV-VVNIJBKRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 63, 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 "338.28209507"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H38O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "338.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC(C=CCCCCCCCC=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 "CCCC[C@H](/C=C\CCCCCCC/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 "338.28209507"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}