PC-Compounds ::= {
{
id {
id cid 57369969
},
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,
59,
60
},
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,
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,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25
},
aid2 {
5,
37,
6,
38,
26,
60,
26,
6,
7,
27,
8,
28,
9,
29,
30,
10,
31,
32,
33,
34,
35,
11,
36,
12,
39,
13,
40,
41,
14,
42,
15,
43,
16,
44,
45,
20,
46,
20,
21,
47,
48,
22,
23,
49,
50,
24,
25,
51,
52,
53,
25,
57,
26,
54,
55,
24,
56,
58,
59
},
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,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 6,
bottom 7,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 8,
bottom 5,
below 28,
parity counterclockwise,
type tetrahedral
},
planar {
left 10,
ltop 8,
lbottom 36,
right 11,
rtop 12,
rbottom 39,
parity any,
type planar
},
planar {
left 13,
ltop 12,
lbottom 42,
right 14,
rtop 15,
rbottom 43,
parity any,
type planar
},
planar {
left 16,
ltop 15,
lbottom 46,
right 20,
rtop 17,
rbottom 53,
parity any,
type planar
},
planar {
left 21,
ltop 17,
lbottom 57,
right 25,
rtop 19,
rbottom 59,
parity any,
type planar
},
planar {
left 23,
ltop 18,
lbottom 56,
right 24,
rtop 19,
rbottom 58,
parity any,
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,
59,
60
},
conformers {
{
x {
{ 207235, 10, -4 },
{ 189914, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 198574, 10, -4 },
{ 189914, 10, -4 },
{ 198574, 10, -4 },
{ 181254, 10, -4 },
{ 207235, 10, -4 },
{ 172594, 10, -4 },
{ 163933, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 3403, 10, -3 },
{ 203944, 10, -4 },
{ 195284, 10, -4 },
{ 196454, 10, -4 },
{ 192469, 10, -4 },
{ 185239, 10, -4 },
{ 177269, 10, -4 },
{ 210335, 10, -4 },
{ 212604, 10, -4 },
{ 204135, 10, -4 },
{ 172594, 10, -4 },
{ 212604, 10, -4 },
{ 184545, 10, -4 },
{ 163933, 10, -4 },
{ 151288, 10, -4 },
{ 159258, 10, -4 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 120632, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 81316, 10, -4 },
{ 73346, 10, -4 },
{ 111972, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ 155, 10, -3 },
{ -1345, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ 1155, 10, -3 },
{ 155, 10, -3 },
{ 1655, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ 155, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ -345, 10, -3 },
{ 465, 10, -3 },
{ -655, 10, -3 },
{ 17376, 10, -4 },
{ 10473, 10, -4 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ 11181, 10, -4 },
{ 1965, 10, -3 },
{ 21919, 10, -4 },
{ -965, 10, -3 },
{ -35, 10, -3 },
{ -1655, 10, -3 },
{ 775, 10, -3 },
{ -8199, 10, -4 },
{ -8199, 10, -4 },
{ 775, 10, -3 },
{ -965, 10, -3 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ -965, 10, -3 },
{ -8199, 10, -4 },
{ -8199, 10, -4 },
{ -8199, 10, -4 },
{ -8199, 10, -4 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ 775, 10, -3 },
{ 6299, 10, -4 },
{ 6299, 10, -4 },
{ 775, 10, -3 },
{ 775, 10, -3 },
{ -965, 10, -3 },
{ -965, 10, -3 },
{ -155, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
crossed,
crossed,
crossed,
crossed,
crossed
},
aid1 {
5,
6,
10,
13,
16,
21,
23
},
aid2 {
1,
2,
11,
14,
20,
25,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 486, 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 3
},
{
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 15
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000801101200010000400004C0000900030000000000000000000000000000000000
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 "(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-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 "(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-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 "(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16
-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 "(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-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 "(19S,20R)-19,20-bis(oxidanyl)docosa-4,7,10,13,16-pentaenoi
c acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-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/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-
5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2
,1H3,(H,25,26)/t20-,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FFXKPSNQCPNORO-RTWAWAEBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 44, 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 "362.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "362.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C(CC=CCC=CCC=CCC=CCC=CCCC(=O)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 "CC[C@H]([C@H](CC=CCC=CCC=CCC=CCC=CCCC(=O)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 { 778, 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 "362.24570956"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 0,
bond-chiral-undef 5,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}