PC-Compounds ::= {
{
id {
id cid 52922087
},
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,
61,
62,
63,
64,
65
},
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,
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,
h,
h,
h,
h
},
isotope {
{
aid 46,
value 2
},
{
aid 49,
value 2
},
{
aid 50,
value 2
},
{
aid 51,
value 2
},
{
aid 52,
value 2
}
}
},
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,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
24,
25,
25,
26,
27
},
aid2 {
14,
15,
18,
64,
19,
65,
15,
6,
7,
28,
29,
8,
30,
31,
12,
32,
33,
13,
34,
35,
10,
11,
36,
37,
15,
38,
39,
16,
40,
41,
17,
42,
43,
44,
45,
18,
19,
46,
21,
47,
20,
48,
49,
50,
51,
52,
23,
53,
54,
22,
55,
25,
56,
57,
26,
58,
26,
27,
59,
60,
27,
61,
62,
63
},
order {
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 7,
lbottom 42,
right 17,
rtop 20,
rbottom 48,
parity same,
type planar
},
planar {
left 16,
ltop 11,
lbottom 47,
right 21,
rtop 22,
rbottom 55,
parity same,
type planar
},
planar {
left 23,
ltop 20,
lbottom 58,
right 26,
rtop 24,
rbottom 62,
parity same,
type planar
},
planar {
left 25,
ltop 22,
lbottom 61,
right 27,
rtop 24,
rbottom 63,
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,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2732, 10, -3 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3232, 10, -3 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 66592, 10, -4 },
{ 101042, 10, -4 },
{ 103312, 10, -4 },
{ 94842, 10, -4 },
{ 4042, 10, -3 },
{ 89282, 10, -4 },
{ 66592, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 3769, 10, -3 },
{ 2612, 10, -3 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 103312, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 89282, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 2, 10, 0 },
{ 3042, 10, -3 }
},
y {
{ -344, 10, -2 },
{ -494, 10, -2 },
{ -2208, 10, -3 },
{ -494, 10, -2 },
{ 356, 10, -2 },
{ 406, 10, -2 },
{ 256, 10, -2 },
{ 506, 10, -2 },
{ -394, 10, -2 },
{ -344, 10, -2 },
{ -344, 10, -2 },
{ 206, 10, -2 },
{ 556, 10, -2 },
{ -394, 10, -2 },
{ -394, 10, -2 },
{ -394, 10, -2 },
{ 106, 10, -2 },
{ -444, 10, -2 },
{ -3074, 10, -3 },
{ 56, 10, -2 },
{ -344, 10, -2 },
{ -244, 10, -2 },
{ 106, 10, -2 },
{ -44, 10, -2 },
{ -194, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 41426, 10, -4 },
{ 34523, 10, -4 },
{ 34774, 10, -4 },
{ 41677, 10, -4 },
{ 19774, 10, -4 },
{ 26677, 10, -4 },
{ 56426, 10, -4 },
{ 49523, 10, -4 },
{ -4415, 10, -3 },
{ -4415, 10, -3 },
{ -29651, 10, -4 },
{ -29651, 10, -4 },
{ -29651, 10, -4 },
{ -29651, 10, -4 },
{ 237, 10, -2 },
{ 50231, 10, -4 },
{ 587, 10, -2 },
{ 60969, 10, -4 },
{ -44769, 10, -4 },
{ -456, 10, -2 },
{ 75, 10, -2 },
{ -49769, 10, -4 },
{ -413, 10, -2 },
{ -2764, 10, -3 },
{ -30739, 10, -4 },
{ 851, 10, -4 },
{ 851, 10, -4 },
{ -375, 10, -2 },
{ -18574, 10, -4 },
{ -25477, 10, -4 },
{ 168, 10, -2 },
{ -3323, 10, -4 },
{ -10226, 10, -4 },
{ -225, 10, -2 },
{ 87, 10, -2 },
{ -63, 10, -2 },
{ -556, 10, -2 },
{ -1671, 10, -3 }
}
}
}
}
},
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 { 445, 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 4
},
{
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 18
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
000808010000080110120001000240000580000B00038800000000000000000000000000000000
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 "[1,2,2-trideuterio-1-[dideuterio(hydroxy)methyl]-2-hydroxy
-ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
},
{
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)-eicosa-5,8,11,14-tetraenoic acid
(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) ester"
},
{
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 "(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl)
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
},
{
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 "(1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl)
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
},
{
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 "[1,1,2,3,3-pentadeuterio-1,3-bis(oxidanyl)propan-2-yl]
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate"
},
{
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)-eicosa-5,8,11,14-tetraenoic acid
[1,2,2-trideuterio-1-[dideuterio(hydroxy)methyl]-2-hydroxy-ethyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-
17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,1
7-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/i20D2,21D2,22D"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RCRCTBLIHCHWDZ-BGRPFJIQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 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 "383.30839342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H38O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "383.6"
},
{
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=CCC=CCC=CCCCC(=O)OC(CO)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[2H]C([2H])(C([2H])(C([2H])([2H])O)OC(=O)CCC/C=C\C/C=C\C/C
=C\C/C=C\CCCCC)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 { 668, 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 "383.30839342"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 5,
covalent-unit 1,
tautomers 1
}
}
}