PC-Compounds ::= {
{
id {
id cid 9548883
},
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,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
17,
18,
19,
19,
19,
19,
20,
21,
21,
22
},
aid2 {
6,
40,
23,
55,
23,
5,
6,
24,
25,
7,
26,
27,
8,
28,
9,
29,
30,
31,
32,
33,
10,
34,
13,
35,
12,
14,
36,
37,
15,
38,
39,
16,
41,
42,
23,
43,
44,
18,
45,
20,
46,
18,
21,
47,
48,
49,
20,
22,
50,
51,
52,
22,
53,
54
},
order {
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 8,
bottom 4,
below 28,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 34,
right 10,
rtop 13,
rbottom 35,
parity same,
type planar
},
planar {
left 15,
ltop 12,
lbottom 45,
right 18,
rtop 17,
rbottom 49,
parity same,
type planar
},
planar {
left 16,
ltop 13,
lbottom 46,
right 20,
rtop 19,
rbottom 52,
parity same,
type planar
},
planar {
left 21,
ltop 17,
lbottom 53,
right 22,
rtop 19,
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 {
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 64685, 10, -4 },
{ 72656, 10, -4 },
{ 5135, 10, -3 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 62131, 10, -4 },
{ 66116, 10, -4 },
{ 3732, 10, -3 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 54641, 10, -4 },
{ 108681, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 68671, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 108681, 10, -4 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -181, 10, -2 },
{ 119, 10, -2 },
{ -31, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ -181, 10, -2 },
{ -331, 10, -2 },
{ -231, 10, -2 },
{ -181, 10, -2 },
{ 69, 10, -2 },
{ 119, 10, -2 },
{ -81, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ -31, 10, -2 },
{ 219, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ 69, 10, -2 },
{ 269, 10, -2 },
{ 219, 10, -2 },
{ 69, 10, -2 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ -27849, 10, -4 },
{ -27849, 10, -4 },
{ -169, 10, -2 },
{ -1335, 10, -3 },
{ -1335, 10, -3 },
{ -331, 10, -2 },
{ -393, 10, -2 },
{ -331, 10, -2 },
{ -293, 10, -2 },
{ -212, 10, -2 },
{ 2151, 10, -4 },
{ 2151, 10, -4 },
{ 6074, 10, -4 },
{ 12977, 10, -4 },
{ -212, 10, -2 },
{ -2274, 10, -4 },
{ -9177, 10, -4 },
{ 1665, 10, -3 },
{ 1665, 10, -3 },
{ 25, 10, -1 },
{ -62, 10, -2 },
{ 1715, 10, -3 },
{ 1715, 10, -3 },
{ 331, 10, -2 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ 1, 10, 0 },
{ 331, 10, -2 },
{ 25, 10, -1 },
{ 88, 10, -2 }
},
style {
annotation {
wedge-down
},
aid1 {
6
},
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
000808010000080010120001000040000480000800038800000000000000000000000000000000
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 "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-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 "(5Z,8Z,11Z,14Z,19S)-19-hydroxyeicosa-5,8,11,14-tetraenoic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,11Z,14Z,19S)-19-
hydroxyicosa-5,8,11,14-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 "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-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 "(5Z,8Z,11Z,14Z,19S)-19-oxidanylicosa-5,8,11,14-tetraenoic
acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(5Z,8Z,11Z,14Z,19S)-19-hydroxyeicosa-5,8,11,14-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/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-
12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,1
1-9-,12-10-/t19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XFUXZHQUWPFWPR-DZBJBCEBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 46, 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 "CC(CCCC=CCC=CCC=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 "C[C@@H](CCC/C=C\C/C=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 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}