PC-Compounds ::= {
{
id {
id cid 6365563
},
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,
63,
64,
65,
66,
67
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
25,
26,
27,
27,
27
},
aid2 {
12,
14,
61,
16,
26,
26,
6,
7,
28,
29,
8,
30,
31,
9,
32,
33,
10,
34,
35,
11,
36,
37,
12,
38,
39,
15,
40,
41,
13,
14,
42,
43,
16,
44,
20,
45,
48,
49,
18,
19,
46,
47,
21,
50,
51,
23,
52,
53,
22,
54,
25,
55,
56,
24,
57,
58,
24,
59,
60,
62,
63,
64,
27,
65,
66,
67
},
order {
double,
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,
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
}
},
stereo {
tetrahedral {
center 14,
above 2,
top 13,
bottom 16,
below 44,
parity any,
type tetrahedral
},
planar {
left 15,
ltop 11,
lbottom 45,
right 20,
rtop 54,
rbottom 22,
parity opposite,
type planar
},
planar {
left 23,
ltop 19,
lbottom 59,
right 24,
rtop 60,
rbottom 22,
parity opposite,
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,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 141244, 10, -4 },
{ 45981, 10, -4 },
{ 193205, 10, -4 },
{ 201865, 10, -4 },
{ 184545, 10, -4 },
{ 149904, 10, -4 },
{ 210526, 10, -4 },
{ 158564, 10, -4 },
{ 175885, 10, -4 },
{ 167224, 10, -4 },
{ 219186, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 6001, 10, -3 },
{ 141244, 10, -4 },
{ 18922, 10, -3 },
{ 19719, 10, -3 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 205851, 10, -4 },
{ 19788, 10, -3 },
{ 18853, 10, -3 },
{ 18056, 10, -3 },
{ 149904, 10, -4 },
{ 20654, 10, -3 },
{ 214511, 10, -4 },
{ 154579, 10, -4 },
{ 162549, 10, -4 },
{ 175885, 10, -4 },
{ 167224, 10, -4 },
{ 49272, 10, -4 },
{ 222286, 10, -4 },
{ 224555, 10, -4 },
{ 216086, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -405, 10, -3 },
{ -715, 10, -3 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 1025, 10, -3 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -715, 10, -3 },
{ 1025, 10, -3 },
{ -1405, 10, -3 },
{ -1319, 10, -4 },
{ 715, 10, -3 },
{ 9419, 10, -4 },
{ 4419, 10, -4 },
{ -405, 10, -3 },
{ -6319, 10, -4 }
},
style {
annotation {
wavy
},
aid1 {
14
},
aid2 {
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 426, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 19
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A080020208000006008800A0D208000000002000
0008080100000801101600010002400004A0000B00038AC8A08000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(12E,15E)-2-hydroxy-4-oxo-henicosa-12,15-dienyl] acetate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[(12E,15E)-2-hydroxy-4-oxoheneicosa-12,15-dienyl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(12E,15E)-2-hydroxy-4-oxohenicosa-12,15-die
nyl] acetate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(12E,15E)-2-hydroxy-4-oxohenicosa-12,15-dienyl] acetate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(12E,15E)-2-oxidanyl-4-oxidanylidene-henicosa-12,15-dieny
l] ethanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "acetic acid
[(12E,15E)-2-hydroxy-4-keto-heneicosa-12,15-dienyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17
-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7+,1
1-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IBDVBNUJEGRVQN-ZDVGBALWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 59, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "380.29265975"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H40O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "380.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CCCCCCCCC(=O)CC(COC(=O)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C/C/C=C/CCCCCCCC(=O)CC(COC(=O)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 636, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "380.29265975"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}