PC-Compounds ::= {
{
id {
id cid 21158605
},
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
},
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
},
charge {
{
aid 3,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
2,
14,
55,
24,
24,
6,
7,
25,
26,
8,
27,
28,
9,
29,
30,
10,
31,
32,
18,
33,
36,
37,
38,
12,
15,
34,
35,
17,
39,
40,
14,
16,
41,
42,
20,
43,
16,
44,
45,
24,
46,
47,
19,
48,
21,
49,
50,
22,
51,
23,
52,
23,
53,
54
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 1,
top 20,
bottom 13,
below 43,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 33,
right 18,
rtop 19,
rbottom 48,
parity same,
type planar
},
planar {
left 15,
ltop 11,
lbottom 44,
right 16,
rtop 13,
rbottom 45,
parity same,
type planar
},
planar {
left 20,
ltop 14,
lbottom 51,
right 22,
rtop 53,
rbottom 23,
parity opposite,
type planar
},
planar {
left 21,
ltop 19,
lbottom 52,
right 23,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 111972, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 2, 10, 0 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 4825, 10, -3 },
{ 5672, 10, -3 },
{ 5445, 10, -3 },
{ 105432, 10, -4 },
{ 109417, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 63301, 10, -4 },
{ 100021, 10, -4 },
{ 85991, 10, -4 },
{ 101191, 10, -4 },
{ 97206, 10, -4 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 }
},
y {
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 525, 10, -2 },
{ 375, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -475, 10, -2 },
{ -175, 10, -2 },
{ -525, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 375, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 425, 10, -2 },
{ -31423, 10, -4 },
{ -38326, 10, -4 },
{ -38577, 10, -4 },
{ -31674, 10, -4 },
{ -23577, 10, -4 },
{ -16674, 10, -4 },
{ -46423, 10, -4 },
{ -53326, 10, -4 },
{ -206, 10, -2 },
{ 28326, 10, -4 },
{ 21423, 10, -4 },
{ -57869, 10, -4 },
{ -556, 10, -2 },
{ -47131, 10, -4 },
{ 21674, 10, -4 },
{ 28577, 10, -4 },
{ 1725, 10, -3 },
{ 1725, 10, -3 },
{ 44, 10, -2 },
{ 94, 10, -2 },
{ 13, 10, -2 },
{ 43326, 10, -4 },
{ 36423, 10, -4 },
{ -44, 10, -2 },
{ -8326, 10, -4 },
{ -1423, 10, -4 },
{ 187, 10, -2 },
{ 106, 10, -2 },
{ 13, 10, -2 },
{ 187, 10, -2 },
{ -137, 10, -2 }
},
style {
annotation {
wedge-up
},
aid1 {
14
},
aid2 {
1
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 402, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 14
},
{
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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000C00000814A08002020800000000880020D208000000002000
0008080100000808041200010000100004C0000880038800000000000000000000000000000000
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 "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate"
},
{
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 "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyeicosa-5,9,11,14-tetraenoa
te"
},
{
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 "(5Z,8R,9E,11Z,14Z)-8-hy
droperoxyicosa-5,9,11,14-tetraenoate"
},
{
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 "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-tetraenoate"
},
{
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 "(5Z,8R,9E,11Z,14Z)-8-(dioxidanyl)icosa-5,9,11,14-tetraenoa
te"
},
{
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 "(5Z,8R,9E,11Z,14Z)-8-hydroperoxyeicosa-5,9,11,14-tetraenoa
te"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-
14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,2
1,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QQUFCXFFOZDXLA-GTYUHVKWSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 59, 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 "335.22223447"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H31O4-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "335.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC=CCC=CC=CC(CC=CCCCC(=O)[O-])OO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)[O-])OO"
},
{
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 { 696, 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 "335.22223447"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}