PC-Compounds ::= {
{
id {
id cid 70674164
},
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26
},
aid2 {
8,
48,
11,
57,
15,
58,
15,
6,
7,
27,
28,
10,
29,
30,
15,
31,
32,
9,
14,
33,
13,
34,
35,
12,
36,
12,
18,
37,
38,
16,
39,
19,
40,
17,
41,
23,
42,
43,
21,
44,
22,
45,
24,
25,
46,
47,
26,
49,
24,
50,
51,
52,
53,
54,
26,
55,
56
},
order {
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,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 14,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 12,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
planar {
left 10,
ltop 6,
lbottom 36,
right 12,
rtop 11,
rbottom 38,
parity same,
type planar
},
planar {
left 13,
ltop 9,
lbottom 39,
right 16,
rtop 17,
rbottom 41,
parity same,
type planar
},
planar {
left 14,
ltop 8,
lbottom 40,
right 19,
rtop 45,
rbottom 22,
parity opposite,
type planar
},
planar {
left 18,
ltop 11,
lbottom 44,
right 21,
rtop 49,
rbottom 26,
parity opposite,
type planar
},
planar {
left 22,
ltop 19,
lbottom 50,
right 24,
rtop 20,
rbottom 54,
parity same,
type planar
},
planar {
left 25,
ltop 20,
lbottom 55,
right 26,
rtop 21,
rbottom 56,
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 {
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 100757, 10, -4 },
{ 96772, 10, -4 },
{ 79885, 10, -4 },
{ 83871, 10, -4 },
{ 88546, 10, -4 },
{ 92531, 10, -4 },
{ 4269, 10, -3 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 9136, 10, -3 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 5672, 10, -3 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 6001, 10, -3 },
{ 39399, 10, -4 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 5672, 10, -3 },
{ 5135, 10, -3 },
{ 2, 10, 0 },
{ 3649, 10, -3 },
{ 4269, 10, -3 },
{ 4889, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 63301, 10, -4 },
{ 108681, 10, -4 }
},
y {
{ -31, 10, -2 },
{ 269, 10, -2 },
{ -31, 10, -2 },
{ 119, 10, -2 },
{ 219, 10, -2 },
{ 269, 10, -2 },
{ 119, 10, -2 },
{ -81, 10, -2 },
{ -181, 10, -2 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ 419, 10, -2 },
{ -231, 10, -2 },
{ -31, 10, -2 },
{ 69, 10, -2 },
{ -331, 10, -2 },
{ -381, 10, -2 },
{ 419, 10, -2 },
{ 69, 10, -2 },
{ 269, 10, -2 },
{ 369, 10, -2 },
{ 119, 10, -2 },
{ -481, 10, -2 },
{ 219, 10, -2 },
{ 369, 10, -2 },
{ 419, 10, -2 },
{ 20823, 10, -4 },
{ 27726, 10, -4 },
{ 27977, 10, -4 },
{ 21074, 10, -4 },
{ 12977, 10, -4 },
{ 6074, 10, -4 },
{ -19, 10, -2 },
{ -17023, 10, -4 },
{ -23926, 10, -4 },
{ 4, 10, 0 },
{ 338, 10, -2 },
{ 481, 10, -2 },
{ -2, 10, 0 },
{ -62, 10, -2 },
{ -362, 10, -2 },
{ -32274, 10, -4 },
{ -39177, 10, -4 },
{ 481, 10, -2 },
{ 1, 10, 0 },
{ 21074, 10, -4 },
{ 27977, 10, -4 },
{ -62, 10, -2 },
{ 307, 10, -2 },
{ 88, 10, -2 },
{ -481, 10, -2 },
{ -543, 10, -2 },
{ -481, 10, -2 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 481, 10, -2 },
{ 238, 10, -2 },
{ -62, 10, -2 }
},
style {
annotation {
wavy,
wedge-down
},
aid1 {
8,
11
},
aid2 {
1,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 524, 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 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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000808141200010000500004C0000890028800000000000000000000000000000000
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 "(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-5,8,10,13,
15,19-hexaenoic 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 "(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-5,8,10,13,
15,19-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,7S,8E,10Z,13Z,15
E,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-5,8,10,13,
15,19-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-bis(oxidanyl)docosa-5,8,10
,13,15,19-hexaenoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,7S,8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-5,8,10,13,
15,19-hexaenoic 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/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17
-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2
,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/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 "JBRPFYYLEQERPG-CZSWYOLFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
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 "CCC=CCC(C=CC=CCC=CC=CC(C=CCCCC(=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=C\CC(/C=C/C=C\C/C=C\C=C\[C@H](/C=C\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 "360.23005950"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 6,
bond-chiral-def 6,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}