PC-Compounds ::= {
{
id {
id cid 52921901
},
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,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
5,
6,
13,
43,
24,
56,
24,
6,
7,
25,
9,
26,
8,
27,
28,
10,
29,
30,
11,
31,
12,
32,
33,
13,
34,
14,
35,
36,
15,
37,
38,
39,
40,
16,
41,
42,
17,
44,
18,
45,
21,
46,
47,
20,
22,
48,
49,
23,
50,
51,
22,
52,
53,
24,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 9,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 11,
below 37,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 6,
lbottom 31,
right 11,
rtop 34,
rbottom 13,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 44,
right 17,
rtop 18,
rbottom 45,
parity same,
type planar
},
planar {
left 21,
ltop 18,
lbottom 52,
right 22,
rtop 19,
rbottom 53,
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
},
conformers {
{
x {
{ 90991, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 95991, 10, -4 },
{ 85991, 10, -4 },
{ 104651, 10, -4 },
{ 113312, 10, -4 },
{ 77331, 10, -4 },
{ 121972, 10, -4 },
{ 68671, 10, -4 },
{ 130632, 10, -4 },
{ 6001, 10, -3 },
{ 139292, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 100375, 10, -4 },
{ 79981, 10, -4 },
{ 108637, 10, -4 },
{ 100666, 10, -4 },
{ 109326, 10, -4 },
{ 117297, 10, -4 },
{ 77331, 10, -4 },
{ 125957, 10, -4 },
{ 117987, 10, -4 },
{ 68671, 10, -4 },
{ 126647, 10, -4 },
{ 134617, 10, -4 },
{ 6538, 10, -3 },
{ 142392, 10, -4 },
{ 144662, 10, -4 },
{ 136192, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 54641, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 5135, 10, -3 }
},
y {
{ 1539, 10, -3 },
{ 3905, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 1405, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ 905, 10, -3 },
{ -95, 10, -3 },
{ -2095, 10, -3 },
{ -3095, 10, -3 },
{ 19666, 10, -4 },
{ 1804, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 3525, 10, -3 },
{ 338, 10, -2 },
{ 338, 10, -2 },
{ 1785, 10, -3 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 3215, 10, -3 },
{ 23681, 10, -4 },
{ 3215, 10, -3 },
{ 34419, 10, -4 },
{ 193, 10, -2 },
{ 193, 10, -2 },
{ 4215, 10, -3 },
{ 3525, 10, -3 },
{ 2715, 10, -3 },
{ 8224, 10, -4 },
{ 15127, 10, -4 },
{ -7027, 10, -4 },
{ -124, 10, -4 },
{ -14873, 10, -4 },
{ -21776, 10, -4 },
{ 1215, 10, -3 },
{ -405, 10, -3 },
{ -22027, 10, -4 },
{ -15124, 10, -4 },
{ -4215, 10, -3 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down
},
aid1 {
5,
6,
13
},
aid2 {
7,
26,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 425, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800141200210002500004C00008300388C0A00000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11S,12E)-11-hydroxy-13-[(3S)-3-pentyloxiran-2-yl]tr
ideca-5,8,12-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11S,12E)-11-hydroxy-13-[(3S)-3-pentyl-2-oxiranyl]tr
ideca-5,8,12-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11S,12E)-11-hydroxy-13-
[(3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11S,12E)-11-hydroxy-13-[(3S)-3-pentyloxiran-2-yl]tr
ideca-5,8,12-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11S,12E)-11-oxidanyl-13-[(3S)-3-pentyloxiran-2-yl]t
rideca-5,8,12-trienoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(5Z,8Z,11S,12E)-13-[(3S)-3-amyloxiran-2-yl]-11-hydroxy-tri
deca-5,8,12-trienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-1
0-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)
/b6-4-,10-7-,16-15+/t17-,18-,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WLMZMBKVRPUYIG-OVILUJOESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "336.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCC1C(O1)C=CC(CC=CCC=CCCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCC[C@H]1C(O1)/C=C/[C@H](C/C=C\C/C=C\CCCC(=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 "2021.05.07"
},
value fval { 701, 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 "336.23005950"
}
},
count {
heavy-atom 24,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}