PC-Compounds ::= {
{
id {
id cid 5280778
},
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,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
22,
22,
23,
24
},
aid2 {
2,
9,
55,
18,
56,
18,
6,
10,
25,
26,
11,
27,
28,
8,
9,
29,
30,
12,
31,
32,
15,
33,
13,
34,
35,
14,
36,
37,
18,
38,
39,
16,
40,
41,
42,
43,
19,
44,
17,
45,
20,
46,
47,
21,
48,
23,
49,
24,
50,
23,
24,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 7,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop 10,
lbottom 40,
right 16,
rtop 17,
rbottom 45,
parity same,
type planar
},
planar {
left 15,
ltop 9,
lbottom 44,
right 19,
rtop 48,
rbottom 21,
parity opposite,
type planar
},
planar {
left 20,
ltop 17,
lbottom 49,
right 23,
rtop 22,
rbottom 53,
parity same,
type planar
},
planar {
left 21,
ltop 19,
lbottom 50,
right 24,
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 {
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 63301, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 74776, 10, -4 },
{ 70791, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 4269, 10, -3 },
{ 62471, 10, -4 },
{ 68671, 10, -4 },
{ 74871, 10, -4 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 5135, 10, -3 },
{ 2, 10, 0 },
{ 4269, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 117341, 10, -4 }
},
y {
{ 194, 10, -2 },
{ 144, 10, -2 },
{ 344, 10, -2 },
{ 194, 10, -2 },
{ -156, 10, -2 },
{ -256, 10, -2 },
{ 344, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ -106, 10, -2 },
{ -306, 10, -2 },
{ 344, 10, -2 },
{ -156, 10, -2 },
{ -406, 10, -2 },
{ 344, 10, -2 },
{ -106, 10, -2 },
{ -6, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 44, 10, -2 },
{ 344, 10, -2 },
{ 194, 10, -2 },
{ 144, 10, -2 },
{ 294, 10, -2 },
{ -16677, 10, -4 },
{ -9774, 10, -4 },
{ -24523, 10, -4 },
{ -31426, 10, -4 },
{ 3915, 10, -3 },
{ 3915, 10, -3 },
{ 24651, 10, -4 },
{ 24651, 10, -4 },
{ 263, 10, -2 },
{ -5851, 10, -4 },
{ -5851, 10, -4 },
{ -31677, 10, -4 },
{ -24774, 10, -4 },
{ 3915, 10, -3 },
{ 3915, 10, -3 },
{ -218, 10, -2 },
{ -406, 10, -2 },
{ -468, 10, -2 },
{ -406, 10, -2 },
{ 406, 10, -2 },
{ -137, 10, -2 },
{ -1677, 10, -4 },
{ 5226, 10, -4 },
{ 232, 10, -2 },
{ 13, 10, -2 },
{ 406, 10, -2 },
{ 13574, 10, -4 },
{ 20477, 10, -4 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 82, 10, -2 },
{ 313, 10, -2 }
},
style {
annotation {
wedge-down
},
aid1 {
9
},
aid2 {
1
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000C00000814A08002020800000200880020D208000000002000
00080801000008080412000100005000048000088003886C044000000000000000000000000000
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 "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic
acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyeicosa-6,8,11,14-tetraenoi
c acid"
},
{
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 "(5S,6E,8Z,11Z,14Z)-5-hy
droperoxyicosa-6,8,11,14-tetraenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5S,6E,8Z,11Z,14Z)-5-(dioxidanyl)icosa-6,8,11,14-tetraenoi
c acid"
},
{
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 "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyeicosa-6,8,11,14-tetraenoi
c acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(
24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,2
1,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JNUUNUQHXIOFDA-JGKLHWIESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 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 "336.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.5"
},
{
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=CCC=CC=CC(CCCC(=O)O)OO"
},
{
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\C/C=C\C=C\[C@H](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 "2021.10.14"
},
value fval { 668, 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 "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
}
}
}