PC-Compounds ::= {
{
id {
id cid 60205030
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
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,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
23,
24,
24,
24
},
aid2 {
7,
54,
22,
23,
22,
23,
6,
7,
25,
26,
8,
27,
28,
12,
29,
13,
30,
31,
10,
11,
32,
33,
14,
34,
35,
15,
36,
37,
18,
38,
39,
17,
40,
41,
16,
42,
43,
19,
44,
45,
20,
46,
47,
21,
48,
49,
19,
50,
51,
22,
52,
53,
55,
56,
57,
24,
58,
59,
60
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 12,
bottom 5,
below 29,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 12,
lbottom 50,
right 19,
rtop 15,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 141244, 10, -4 },
{ 132583, 10, -4 },
{ 149904, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 2, 10, 0 },
{ 132583, 10, -4 },
{ 149904, 10, -4 },
{ 158564, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 45981, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 31951, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 161664, 10, -4 },
{ 163933, 10, -4 },
{ 155464, 10, -4 }
},
y {
{ -125, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 175, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ 375, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ 1423, 10, -4 },
{ 8326, 10, -4 },
{ 8577, 10, -4 },
{ 1674, 10, -4 },
{ -137, 10, -2 },
{ 16423, 10, -4 },
{ 23326, 10, -4 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ -13577, 10, -4 },
{ -6674, 10, -4 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -3225, 10, -3 },
{ -3225, 10, -3 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ -256, 10, -2 },
{ -337, 10, -2 },
{ -1775, 10, -3 },
{ -1775, 10, -3 },
{ -94, 10, -2 },
{ 42869, 10, -4 },
{ 406, 10, -2 },
{ 32131, 10, -4 },
{ -27869, 10, -4 },
{ -194, 10, -2 },
{ -17131, 10, -4 }
},
style {
annotation {
wedge-down
},
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 { 35, 10, 1 }
},
{
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 4
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800101200010002400004C00008000388C8A08000000000000000000000000000
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 "acetyl (Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
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 "(Z,12R)-12-hydroxy-9-octadecenoic acid acetyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "acetyl (Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "acetyl (Z,12R)-12-hydroxyoctadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ethanoyl (Z,12R)-12-oxidanyloctadec-9-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z,12R)-12-hydroxyoctadec-9-enoic acid acetyl 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/C20H36O4/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11
-14-17-20(23)24-18(2)21/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3/b13-10-/t19-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XEOSKTHOPLADLN-QTJNJRLBSA-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 "340.26135963"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H36O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC(CC=CCCCCCCCC(=O)OC(=O)C)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@H](C/C=C\CCCCCCCC(=O)OC(=O)C)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 { 636, 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 "340.26135963"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}