PC-Compounds ::= {
{
id {
id cid 56847421
},
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,
57,
58
},
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,
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,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
20,
21,
22,
22,
22,
22,
23,
23,
24,
25,
25,
25
},
aid2 {
5,
6,
14,
44,
26,
58,
26,
6,
7,
27,
8,
28,
9,
29,
30,
10,
31,
32,
33,
34,
35,
11,
36,
12,
37,
13,
38,
14,
39,
15,
40,
16,
41,
42,
17,
43,
18,
45,
19,
46,
47,
21,
48,
21,
23,
49,
50,
53,
24,
25,
51,
52,
24,
54,
55,
26,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 28,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 13,
bottom 15,
below 40,
parity any,
type tetrahedral
},
planar {
left 10,
ltop 8,
lbottom 36,
right 11,
rtop 12,
rbottom 37,
parity same,
type planar
},
planar {
left 12,
ltop 11,
lbottom 38,
right 13,
rtop 39,
rbottom 14,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 43,
right 17,
rtop 18,
rbottom 45,
parity same,
type planar
},
planar {
left 19,
ltop 18,
lbottom 48,
right 21,
rtop 20,
rbottom 53,
parity same,
type planar
},
planar {
left 23,
ltop 20,
lbottom 54,
right 24,
rtop 22,
rbottom 55,
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,
57,
58
},
conformers {
{
x {
{ 120263, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 125263, 10, -4 },
{ 115263, 10, -4 },
{ 133923, 10, -4 },
{ 106603, 10, -4 },
{ 142583, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 129647, 10, -4 },
{ 110879, 10, -4 },
{ 137908, 10, -4 },
{ 129938, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 139483, 10, -4 },
{ 147953, 10, -4 },
{ 145683, 10, -4 },
{ 97942, 10, -4 },
{ 83913, 10, -4 },
{ 94651, 10, -4 },
{ 75252, 10, -4 },
{ 80622, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 77331, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 45981, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 31951, 10, -4 },
{ 23291, 10, -4 },
{ 23291, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ -3021, 10, -3 },
{ 1345, 10, -3 },
{ -3155, 10, -3 },
{ -1655, 10, -3 },
{ -2155, 10, -3 },
{ -2155, 10, -3 },
{ -1655, 10, -3 },
{ -1655, 10, -3 },
{ -2155, 10, -3 },
{ -2155, 10, -3 },
{ -1655, 10, -3 },
{ -655, 10, -3 },
{ -155, 10, -3 },
{ 845, 10, -3 },
{ 1345, 10, -3 },
{ 2345, 10, -3 },
{ 2845, 10, -3 },
{ 2345, 10, -3 },
{ 2845, 10, -3 },
{ 1345, 10, -3 },
{ 2345, 10, -3 },
{ -655, 10, -3 },
{ 845, 10, -3 },
{ -155, 10, -3 },
{ -1655, 10, -3 },
{ -2155, 10, -3 },
{ -25934, 10, -4 },
{ -25934, 10, -4 },
{ -118, 10, -2 },
{ -118, 10, -2 },
{ -118, 10, -2 },
{ -118, 10, -2 },
{ -26919, 10, -4 },
{ -2465, 10, -3 },
{ -16181, 10, -4 },
{ -2775, 10, -3 },
{ -1965, 10, -3 },
{ -345, 10, -3 },
{ -465, 10, -3 },
{ 1465, 10, -3 },
{ 14527, 10, -4 },
{ 7624, 10, -4 },
{ 2655, 10, -3 },
{ 1965, 10, -3 },
{ 3465, 10, -3 },
{ 187, 10, -2 },
{ 187, 10, -2 },
{ 3465, 10, -3 },
{ 7624, 10, -4 },
{ 14527, 10, -4 },
{ -7627, 10, -4 },
{ -724, 10, -4 },
{ 2655, 10, -3 },
{ 1155, 10, -3 },
{ -465, 10, -3 },
{ -22376, 10, -4 },
{ -15473, 10, -4 },
{ -3465, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
5,
6,
14
},
aid2 {
7,
8,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 528, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000808141200010002500004C0000890030000000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,14E,16Z)-18-(3-ethyloxiran-2-yl)-13-hydroxy-oct
adeca-4,7,10,14,16-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,14E,16Z)-18-(3-ethyl-2-oxiranyl)-13-hydroxyocta
deca-4,7,10,14,16-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,14E,16Z)-18-
(3-ethyloxiran-2-yl)-13-hydroxyoctadeca-4,7,10,14,16-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,14E,16Z)-18-(3-ethyloxiran-2-yl)-13-hydroxyocta
deca-4,7,10,14,16-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,14E,16Z)-18-(3-ethyloxiran-2-yl)-13-oxidanyl-oc
tadeca-4,7,10,14,16-pentaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4Z,7Z,10Z,14E,16Z)-18-(3-ethyloxiran-2-yl)-13-hydroxy-oct
adeca-4,7,10,14,16-pentaenoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H32O4/c1-2-20-21(26-20)17-13-10-12-16-19(23)15
-11-8-6-4-3-5-7-9-14-18-22(24)25/h3-4,7-13,16,19-21,23H,2,5-6,14-15,17-18H2,1H
3,(H,24,25)/b4-3-,9-7-,11-8-,13-10-,16-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "JMIFQUFFJZGTBR-HAXLWCTNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 43, 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 "360.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "360.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1C(O1)CC=CC=CC(CC=CCC=CCC=CCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC1C(O1)C/C=C\C=C\C(C/C=C\C/C=C\C/C=C\CCC(=O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 701, 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 "360.23005950"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}