PC-Compounds ::= {
{
id {
id cid 5353272
},
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,
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,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
20,
20,
21,
21,
22
},
aid2 {
12,
52,
23,
55,
23,
5,
6,
24,
25,
7,
26,
27,
8,
28,
29,
10,
30,
31,
11,
32,
11,
12,
33,
34,
36,
37,
38,
35,
15,
39,
14,
16,
40,
41,
17,
42,
43,
20,
44,
23,
45,
46,
19,
47,
19,
21,
48,
49,
50,
22,
51,
22,
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,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 9,
bottom 15,
below 39,
parity any,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 32,
right 11,
rtop 35,
rbottom 9,
parity opposite,
type planar
},
planar {
left 15,
ltop 12,
lbottom 44,
right 20,
rtop 51,
rbottom 22,
parity opposite,
type planar
},
planar {
left 17,
ltop 14,
lbottom 47,
right 19,
rtop 50,
rbottom 18,
parity opposite,
type planar
},
planar {
left 21,
ltop 18,
lbottom 53,
right 22,
rtop 54,
rbottom 20,
parity opposite,
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 {
{ 89282, 10, -4 },
{ 193205, 10, -4 },
{ 184545, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 167224, 10, -4 },
{ 158564, 10, -4 },
{ 97942, 10, -4 },
{ 175885, 10, -4 },
{ 149904, 10, -4 },
{ 132583, 10, -4 },
{ 141244, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 184545, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 63301, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 71962, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 94651, 10, -4 },
{ 17121, 10, -3 },
{ 163239, 10, -4 },
{ 154579, 10, -4 },
{ 162549, 10, -4 },
{ 97942, 10, -4 },
{ 171899, 10, -4 },
{ 17987, 10, -3 },
{ 149904, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 141244, 10, -4 },
{ 106603, 10, -4 },
{ 83913, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 198574, 10, -4 }
},
y {
{ -1095, 10, -3 },
{ -95, 10, -3 },
{ 1405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ 1025, 10, -3 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -715, 10, -3 },
{ 4419, 10, -4 },
{ -405, 10, -3 },
{ -6319, 10, -4 },
{ -405, 10, -3 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 1025, 10, -3 },
{ -5699, 10, -4 },
{ -5699, 10, -4 },
{ 1025, 10, -3 },
{ 8799, 10, -4 },
{ 8799, 10, -4 },
{ -715, 10, -3 },
{ -715, 10, -3 },
{ -1405, 10, -3 },
{ -715, 10, -3 },
{ 1025, 10, -3 },
{ 215, 10, -3 }
},
style {
annotation {
wavy
},
aid1 {
12
},
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 { 392, 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 3
},
{
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 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 "2021.10.14"
},
value binary '00000371F07830000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000808141200010000500004C0000890038800000000000000000000000000000000
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 "(5E,8E,10E,14E)-12-hydroxyicosa-5,8,10,14-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 "(5E,8E,10E,14E)-12-hydroxyeicosa-5,8,10,14-tetraenoic 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 "(5E,8E,10E,14E)-12-hydroxyicos
a-5,8,10,14-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 "(5E,8E,10E,14E)-12-hydroxyicosa-5,8,10,14-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 "(5E,8E,10E,14E)-12-oxidanylicosa-5,8,10,14-tetraenoic 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 "(5E,8E,10E,14E)-12-hydroxyeicosa-5,8,10,14-tetraenoic 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/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7
-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-
7+,11-8+,13-10+,17-14+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZNHVWPKMFKADKW-GIZKKEBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 52, 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 "320.23514488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "320.5"
},
{
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(C=CC=CCC=CCCCC(=O)O)O"
},
{
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/CC(/C=C/C=C/C/C=C/CCCC(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 575, 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 "320.23514488"
}
},
count {
heavy-atom 23,
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
}
}
}