PC-Compounds ::= {
{
id {
id cid 5283173
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
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,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
2,
12,
55,
24,
56,
24,
6,
7,
25,
26,
8,
27,
28,
9,
29,
30,
10,
31,
32,
13,
33,
34,
35,
36,
12,
17,
37,
38,
20,
39,
14,
40,
18,
41,
42,
16,
19,
43,
44,
21,
45,
46,
18,
47,
48,
24,
49,
50,
22,
51,
23,
52,
23,
53,
54
},
order {
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 11,
bottom 20,
below 39,
parity any,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 33,
right 13,
rtop 14,
rbottom 40,
parity same,
type planar
},
planar {
left 17,
ltop 11,
lbottom 47,
right 18,
rtop 14,
rbottom 48,
parity same,
type planar
},
planar {
left 20,
ltop 12,
lbottom 51,
right 22,
rtop 53,
rbottom 23,
parity opposite,
type planar
},
planar {
left 21,
ltop 16,
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,
56
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 5135, 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 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 2, 10, 0 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 6538, 10, -3 },
{ 2, 10, 0 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 109417, 10, -4 },
{ 105432, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 97206, 10, -4 },
{ 101191, 10, -4 },
{ 68671, 10, -4 },
{ 100021, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 117341, 10, -4 }
},
y {
{ -2095, 10, -3 },
{ -2595, 10, -3 },
{ -5095, 10, -3 },
{ -3595, 10, -3 },
{ 3405, 10, -3 },
{ 3905, 10, -3 },
{ 2405, 10, -3 },
{ 4905, 10, -3 },
{ 1905, 10, -3 },
{ 5405, 10, -3 },
{ -595, 10, -3 },
{ -1095, 10, -3 },
{ 905, 10, -3 },
{ 405, 10, -3 },
{ -2595, 10, -3 },
{ -2095, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ -3595, 10, -3 },
{ -595, 10, -3 },
{ -1095, 10, -3 },
{ -1095, 10, -3 },
{ -595, 10, -3 },
{ -4095, 10, -3 },
{ 39876, 10, -4 },
{ 32973, 10, -4 },
{ 33224, 10, -4 },
{ 40127, 10, -4 },
{ 18224, 10, -4 },
{ 25127, 10, -4 },
{ 54876, 10, -4 },
{ 47973, 10, -4 },
{ 2215, 10, -3 },
{ 48681, 10, -4 },
{ 5715, 10, -3 },
{ 59419, 10, -4 },
{ -1201, 10, -4 },
{ -1201, 10, -4 },
{ -1405, 10, -3 },
{ 595, 10, -3 },
{ 2973, 10, -4 },
{ 9876, 10, -4 },
{ -27027, 10, -4 },
{ -20124, 10, -4 },
{ -19873, 10, -4 },
{ -26776, 10, -4 },
{ -1715, 10, -3 },
{ -905, 10, -3 },
{ -34873, 10, -4 },
{ -41776, 10, -4 },
{ 25, 10, -3 },
{ -785, 10, -3 },
{ -1715, 10, -3 },
{ 25, 10, -3 },
{ -3215, 10, -3 },
{ -5405, 10, -3 }
},
style {
annotation {
wavy
},
aid1 {
12
},
aid2 {
11
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 408, 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 2
},
{
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
0008080100000808041200010000500004C0000880038800000000000000000000000000000000
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,7E,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic
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 "(5Z,7E,11Z,14Z)-9-hydroperoxyeicosa-5,7,11,14-tetraenoic
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 "(5Z,7E,11Z,14Z)-9-hydroperoxyi
cosa-5,7,11,14-tetraenoic 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 "(5Z,7E,11Z,14Z)-9-hydroperoxyicosa-5,7,11,14-tetraenoic
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 "(5Z,7E,11Z,14Z)-9-(dioxidanyl)icosa-5,7,11,14-tetraenoic
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 "(5Z,7E,11Z,14Z)-9-hydroperoxyeicosa-5,7,11,14-tetraenoic
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/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14
-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,2
1,22)/b7-6-,11-9-,13-10-,17-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LIYCOTUUWOESJK-OIZRIKEUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "336.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.5"
},
{
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=CCC(C=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\CC(/C=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 { 668, 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 "336.23005950"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}