PC-Compounds ::= {
{
id {
id cid 6449839
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
15,
16,
16,
17,
18,
18,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25
},
aid2 {
10,
48,
16,
54,
19,
55,
19,
22,
8,
10,
26,
27,
9,
11,
28,
29,
12,
30,
31,
13,
32,
33,
18,
34,
14,
35,
36,
19,
37,
38,
22,
39,
40,
17,
41,
16,
17,
42,
43,
20,
44,
45,
21,
46,
23,
47,
24,
49,
50,
25,
51,
25,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 1,
top 6,
bottom 18,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 20,
bottom 15,
below 44,
parity counterclockwise,
type tetrahedral
},
planar {
left 14,
ltop 11,
lbottom 41,
right 17,
rtop 15,
rbottom 45,
parity same,
type planar
},
planar {
left 18,
ltop 10,
lbottom 46,
right 21,
rtop 24,
rbottom 49,
parity same,
type planar
},
planar {
left 20,
ltop 16,
lbottom 47,
right 23,
rtop 51,
rbottom 25,
parity opposite,
type planar
},
planar {
left 24,
ltop 21,
lbottom 52,
right 25,
rtop 53,
rbottom 23,
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
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 167224, 10, -4 },
{ 158564, 10, -4 },
{ 2, 10, 0 },
{ 132583, 10, -4 },
{ 54641, 10, -4 },
{ 141244, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 149904, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 158564, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 136569, 10, -4 },
{ 128598, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 137258, 10, -4 },
{ 145229, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 118554, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 153889, 10, -4 },
{ 145919, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 71962, 10, -4 },
{ 78501, 10, -4 },
{ 74516, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 115263, 10, -4 },
{ 83913, 10, -4 },
{ 118554, 10, -4 },
{ 101233, 10, -4 },
{ 2866, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 92573, 10, -4 },
{ 97942, 10, -4 },
{ 172594, 10, -4 }
},
y {
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 325, 10, -2 },
{ 275, 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 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ 2275, 10, -3 },
{ 2275, 10, -3 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ 244, 10, -2 },
{ -2275, 10, -3 },
{ -2275, 10, -3 },
{ 3725, 10, -3 },
{ 3725, 10, -3 },
{ -3725, 10, -3 },
{ -3725, 10, -3 },
{ -387, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -94, 10, -2 },
{ -306, 10, -2 },
{ 387, 10, -2 },
{ 6, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ -213, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ 156, 10, -2 },
{ -237, 10, -2 },
{ 294, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
10,
16
},
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 { 463, 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 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 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 '00000371E07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002000800000200880028D288000000002000
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-dihydroxy-20-oxo-icosa-6,8,10,
14-tetraenoic 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-dihydroxy-20-oxoeicosa-6,8,10,
14-tetraenoic 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-dihydroxy-20-oxoicosa-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-dihydroxy-20-oxoicosa-6,8,10,1
4-tetraenoic 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)-20-oxidanylidene
-icosa-6,8,10,14-tetraenoic 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-dihydroxy-20-keto-eicosa-6,8,1
0,14-tetraenoic 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/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-
14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,
24,25)/b5-4+,7-3-,13-8+,14-9-/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 "LVLQYGYNBVIONY-PSPARDEHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 23, 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 "350.20932405"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H30O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "350.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(CCC=O)CC=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 "C(CCC=O)C/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 { 948, 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 "350.20932405"
}
},
count {
heavy-atom 25,
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
}
}
}