PC-Compounds ::= {
{
id {
id cid 5280492
},
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
},
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,
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,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
11,
50,
17,
54,
20,
56,
20,
6,
7,
25,
26,
9,
27,
28,
12,
29,
30,
10,
11,
31,
32,
15,
33,
34,
13,
35,
36,
18,
37,
16,
38,
20,
39,
40,
16,
17,
41,
42,
43,
44,
45,
46,
19,
47,
21,
48,
22,
49,
23,
51,
24,
52,
24,
53,
55
},
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 8,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 19,
bottom 14,
below 47,
parity counterclockwise,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 38,
right 16,
rtop 14,
rbottom 46,
parity same,
type planar
},
planar {
left 18,
ltop 11,
lbottom 48,
right 21,
rtop 23,
rbottom 51,
parity same,
type planar
},
planar {
left 19,
ltop 17,
lbottom 49,
right 22,
rtop 52,
rbottom 24,
parity opposite,
type planar
},
planar {
left 23,
ltop 21,
lbottom 53,
right 24,
rtop 55,
rbottom 22,
parity opposite,
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
},
conformers {
{
x {
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 132583, 10, -4 },
{ 115263, 10, -4 },
{ 63301, 10, -4 },
{ 141244, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 149904, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 120632, 10, -4 },
{ 63301, 10, -4 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 77331, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 75252, 10, -4 },
{ 109893, 10, -4 },
{ 92573, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 83913, 10, -4 },
{ 163933, 10, -4 }
},
y {
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ 325, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ 3725, 10, -3 },
{ 3725, 10, -3 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ 2275, 10, -3 },
{ 2275, 10, -3 },
{ 244, 10, -2 },
{ -387, 10, -2 },
{ 3725, 10, -3 },
{ 3725, 10, -3 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -22131, 10, -4 },
{ -244, 10, -2 },
{ -32869, 10, -4 },
{ -306, 10, -2 },
{ -187, 10, -2 },
{ 387, 10, -2 },
{ 6, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ -237, 10, -2 },
{ 156, 10, -2 },
{ 294, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
11,
17
},
aid2 {
1,
2
}
}
}
}
}
},
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 { 421, 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 3
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000200880020D208000000002000
0008080100000808141200010000500004C000089003886C044000000000000000000000000000
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 "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetra
enoic 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 "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetr
aenoic 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 "(5S,6Z,8E,10E,12R,14
Z)-5,12-dihydroxyicosa-6,8,10,14-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 "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetra
enoic 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 "(5S,6Z,8E,10E,12R,14Z)-5,12-bis(oxidanyl)icosa-6,8,10,14-t
etraenoic 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 "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyeicosa-6,8,10,14-tetr
aenoic 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/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-
19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,2
4)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VNYSSYRCGWBHLG-AMOLWHMGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "336.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "336.5"
},
{
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(C=CC=CC=CC(CCCC(=O)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 "CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)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 { 778, 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 "336.23005950"
}
},
count {
heavy-atom 24,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}