PC-Compounds ::= {
{
id {
id cid 6439713
},
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
},
element {
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
24
},
aid2 {
6,
42,
7,
43,
9,
45,
25,
59,
25,
7,
8,
26,
9,
27,
12,
28,
29,
15,
30,
11,
13,
31,
32,
14,
33,
34,
14,
35,
16,
36,
37,
38,
17,
39,
19,
40,
41,
18,
44,
22,
46,
47,
48,
49,
50,
21,
23,
51,
52,
24,
53,
54,
23,
55,
56,
25,
57,
58
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 7,
bottom 8,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 6,
bottom 9,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 3,
top 7,
bottom 15,
below 30,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 8,
lbottom 35,
right 14,
rtop 38,
rbottom 11,
parity opposite,
type planar
},
planar {
left 15,
ltop 9,
lbottom 39,
right 17,
rtop 44,
rbottom 18,
parity opposite,
type planar
},
planar {
left 22,
ltop 18,
lbottom 55,
right 23,
rtop 56,
rbottom 20,
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,
57,
58,
59
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 193205, 10, -4 },
{ 184545, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 2, 10, 0 },
{ 158564, 10, -4 },
{ 167224, 10, -4 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 175885, 10, -4 },
{ 184545, 10, -4 },
{ 94651, 10, -4 },
{ 92573, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 111972, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 71962, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 83913, 10, -4 },
{ 92573, 10, -4 },
{ 123923, 10, -4 },
{ 111972, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 162549, 10, -4 },
{ 154579, 10, -4 },
{ 163239, 10, -4 },
{ 17121, 10, -3 },
{ 141244, 10, -4 },
{ 149904, 10, -4 },
{ 17987, 10, -3 },
{ 171899, 10, -4 },
{ 198574, 10, -4 }
},
y {
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 56, 10, -2 },
{ -56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 56, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ 87, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -87, 10, -2 },
{ -87, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ 87, 10, -2 },
{ 156, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7869, 10, -4 },
{ 56, 10, -2 },
{ -2869, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 87, 10, -2 },
{ -87, 10, -2 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -6, 10, -2 }
},
style {
annotation {
wavy,
wavy,
wavy
},
aid1 {
6,
7,
9
},
aid2 {
1,
2,
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 { 414, 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 5
},
{
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 4
},
{
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 15
},
{
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
0008080100000801141200010000500005C0000910038800000000000000000000000000000000
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 "(5E,8E,14E)-10,11,12-trihydroxyicosa-5,8,14-trienoic 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 "(5E,8E,14E)-10,11,12-trihydroxyeicosa-5,8,14-trienoic 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 "(5E,8E,14E)-10,11,12-trihydroxyicosa-
5,8,14-trienoic 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 "(5E,8E,14E)-10,11,12-trihydroxyicosa-5,8,14-trienoic 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 "(5E,8E,14E)-10,11,12-tris(oxidanyl)icosa-5,8,14-trienoic
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 "(5E,8E,14E)-10,11,12-trihydroxyeicosa-5,8,14-trienoic 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/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-
12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1
H3,(H,23,24)/b7-6+,11-8+,15-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GOHNIXDAQODZKP-KGNNXQSYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 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 "354.24062418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H34O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.5"
},
{
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(C(C=CCC=CCCCC(=O)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/CC(C(C(/C=C/C/C=C/CCCC(=O)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 { 98, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "354.24062418"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}