PC-Compounds ::= {
{
id {
id cid 59385584
},
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
},
element {
o,
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,
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,
3,
4,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
21,
22,
22,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
4,
7,
9,
52,
15,
58,
59,
15,
7,
8,
28,
29,
10,
30,
15,
31,
32,
11,
14,
33,
13,
34,
12,
35,
36,
16,
37,
18,
38,
20,
39,
17,
40,
27,
41,
42,
21,
43,
21,
23,
44,
45,
24,
46,
47,
25,
26,
48,
49,
25,
50,
26,
51,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 6,
bottom 10,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 14,
bottom 11,
below 33,
parity counterclockwise,
type tetrahedral
},
planar {
left 10,
ltop 7,
lbottom 34,
right 13,
rtop 38,
rbottom 18,
parity opposite,
type planar
},
planar {
left 12,
ltop 11,
lbottom 37,
right 16,
rtop 17,
rbottom 40,
parity same,
type planar
},
planar {
left 14,
ltop 9,
lbottom 39,
right 20,
rtop 46,
rbottom 24,
parity opposite,
type planar
},
planar {
left 18,
ltop 13,
lbottom 43,
right 21,
rtop 19,
rbottom 47,
parity same,
type planar
},
planar {
left 23,
ltop 19,
lbottom 50,
right 25,
rtop 22,
rbottom 53,
parity same,
type planar
},
planar {
left 24,
ltop 20,
lbottom 51,
right 26,
rtop 22,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 63301, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 63301, 10, -4 },
{ 6001, 10, -3 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 100021, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 4269, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 100212, 10, -4 },
{ 108681, 10, -4 },
{ 106412, 10, -4 },
{ 108681, 10, -4 },
{ 77331, 10, -4 }
},
y {
{ 125, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ 275, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -375, 10, -2 },
{ 3225, 10, -3 },
{ 3225, 10, -3 },
{ 194, 10, -2 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ -144, 10, -2 },
{ 337, 10, -2 },
{ -2725, 10, -3 },
{ -2725, 10, -3 },
{ -113, 10, -2 },
{ 163, 10, -2 },
{ -287, 10, -2 },
{ -194, 10, -2 },
{ -31423, 10, -4 },
{ -38326, 10, -4 },
{ 337, 10, -2 },
{ 6674, 10, -4 },
{ 13577, 10, -4 },
{ -113, 10, -2 },
{ 256, 10, -2 },
{ -8577, 10, -4 },
{ -1674, 10, -4 },
{ 106, 10, -2 },
{ -287, 10, -2 },
{ -44, 10, -2 },
{ -56, 10, -2 },
{ -206, 10, -2 },
{ -42869, 10, -4 },
{ -406, 10, -2 },
{ -32131, 10, -4 },
{ 256, 10, -2 },
{ 13, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
7,
9
},
aid2 {
1,
2
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 541, 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 "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 15
},
{
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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000C00000814A08002020800000200880020D208000000002000
0008080100000808141200010000500004C000089002CA00000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxy-do
cosa-5,7,10,13,15,19-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydoc
osa-5,7,10,13,15,19-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5E,7Z,10Z,13Z,15
E,17R,19Z)-4-hydroperoxy-17-hydroxydocosa-5,7,10,13,15,19-he
xaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxydoc
osa-5,7,10,13,15,19-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-(dioxidanyl)-17-oxidanyl-
docosa-5,7,10,13,15,19-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5E,7Z,10Z,13Z,15E,17R,19Z)-4-hydroperoxy-17-hydroxy-do
cosa-5,7,10,13,15,19-hexaenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-
11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2
,1H3,(H,24,25)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZKUDWLWHTKEJGJ-VDOHSOROSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "376.22497412"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H32O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC=CCC(C=CC=CCC=CCC=CC=CC(CCC(=O)O)OO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC/C=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCC(=O)O)OO)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 87, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.22497412"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 6,
bond-chiral-def 6,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}