PC-Compounds ::= {
{
id {
id cid 9548886
},
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,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
20,
20,
21,
22,
23
},
aid2 {
2,
11,
55,
24,
56,
24,
6,
8,
25,
26,
7,
27,
28,
9,
31,
32,
10,
29,
30,
33,
34,
35,
15,
36,
12,
17,
37,
19,
38,
39,
14,
16,
40,
41,
20,
42,
43,
21,
44,
24,
45,
46,
21,
47,
22,
23,
48,
49,
22,
50,
23,
51,
52,
53,
54
},
order {
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 17,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
planar {
left 10,
ltop 8,
lbottom 36,
right 15,
rtop 21,
rbottom 44,
parity same,
type planar
},
planar {
left 17,
ltop 11,
lbottom 47,
right 21,
rtop 52,
rbottom 15,
parity opposite,
type planar
},
planar {
left 19,
ltop 12,
lbottom 50,
right 22,
rtop 18,
rbottom 53,
parity same,
type planar
},
planar {
left 20,
ltop 14,
lbottom 51,
right 23,
rtop 18,
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 {
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 31951, 10, -4 },
{ 66592, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 104048, 10, -4 },
{ 100063, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 45981, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 63301, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 89282, 10, -4 },
{ 111972, 10, -4 },
{ 54641, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 }
},
y {
{ -256, 10, -2 },
{ -306, 10, -2 },
{ 494, 10, -2 },
{ 494, 10, -2 },
{ -306, 10, -2 },
{ -406, 10, -2 },
{ -456, 10, -2 },
{ -256, 10, -2 },
{ -556, 10, -2 },
{ -156, 10, -2 },
{ -156, 10, -2 },
{ -106, 10, -2 },
{ 294, 10, -2 },
{ 194, 10, -2 },
{ -106, 10, -2 },
{ 344, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ -156, 10, -2 },
{ 144, 10, -2 },
{ -156, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ 444, 10, -2 },
{ -24774, 10, -4 },
{ -31677, 10, -4 },
{ -46426, 10, -4 },
{ -39523, 10, -4 },
{ -31426, 10, -4 },
{ -24523, 10, -4 },
{ -39774, 10, -4 },
{ -46677, 10, -4 },
{ -556, 10, -2 },
{ -618, 10, -2 },
{ -556, 10, -2 },
{ -125, 10, -2 },
{ -187, 10, -2 },
{ -5851, 10, -4 },
{ -5851, 10, -4 },
{ 28323, 10, -4 },
{ 35226, 10, -4 },
{ 20477, 10, -4 },
{ 13574, 10, -4 },
{ -44, 10, -2 },
{ 35477, 10, -4 },
{ 28574, 10, -4 },
{ -44, 10, -2 },
{ 5226, 10, -4 },
{ -1677, 10, -4 },
{ -218, 10, -2 },
{ 175, 10, -2 },
{ -218, 10, -2 },
{ -137, 10, -2 },
{ 13, 10, -2 },
{ -368, 10, -2 },
{ 556, 10, -2 }
},
style {
annotation {
wedge-up
},
aid1 {
11
},
aid2 {
1
}
}
}
}
}
},
charge 0,
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 { 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,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraeno
ic 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,8Z,11R,12E,14Z)-11-hydroperoxyeicosa-5,8,12,14-tetraen
oic 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,8Z,11R,12E,14Z)-11-
hydroperoxyicosa-5,8,12,14-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,8Z,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraeno
ic 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,8Z,11R,12E,14Z)-11-(dioxidanyl)icosa-5,8,12,14-tetraen
oic 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,8Z,11R,12E,14Z)-11-hydroperoxyeicosa-5,8,12,14-tetraen
oic 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/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-
8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,2
1,22)/b9-6-,10-7-,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 "PCGWZQXAGFGRTQ-WXMXURGXSA-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=CC=CC(CC=CCC=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@@H](C/C=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 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}