PC-Compounds ::= {
{
id {
id cid 5353279
},
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,
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,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
21,
22,
22,
22
},
aid2 {
4,
5,
23,
55,
23,
5,
6,
24,
7,
25,
8,
26,
27,
10,
28,
29,
9,
30,
31,
11,
32,
33,
12,
34,
13,
35,
36,
14,
37,
38,
39,
40,
15,
41,
42,
16,
43,
17,
44,
20,
45,
46,
19,
21,
47,
48,
22,
49,
50,
21,
51,
52,
23,
53,
54
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 6,
below 24,
parity any,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 25,
parity any,
type tetrahedral
},
planar {
left 10,
ltop 7,
lbottom 34,
right 12,
rtop 37,
rbottom 14,
parity opposite,
type planar
},
planar {
left 15,
ltop 14,
lbottom 43,
right 16,
rtop 44,
rbottom 17,
parity opposite,
type planar
},
planar {
left 20,
ltop 17,
lbottom 51,
right 21,
rtop 52,
rbottom 18,
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 {
{ 151613, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 156613, 10, -4 },
{ 146613, 10, -4 },
{ 165273, 10, -4 },
{ 137953, 10, -4 },
{ 173933, 10, -4 },
{ 182594, 10, -4 },
{ 129292, 10, -4 },
{ 191254, 10, -4 },
{ 120632, 10, -4 },
{ 199914, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 160997, 10, -4 },
{ 142229, 10, -4 },
{ 169258, 10, -4 },
{ 161288, 10, -4 },
{ 141938, 10, -4 },
{ 133967, 10, -4 },
{ 169948, 10, -4 },
{ 177919, 10, -4 },
{ 186579, 10, -4 },
{ 178608, 10, -4 },
{ 129292, 10, -4 },
{ 187269, 10, -4 },
{ 195239, 10, -4 },
{ 120632, 10, -4 },
{ 203014, 10, -4 },
{ 205284, 10, -4 },
{ 196814, 10, -4 },
{ 107987, 10, -4 },
{ 115957, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -1183, 10, -3 },
{ -317, 10, -3 },
{ 1183, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ -7554, 10, -4 },
{ -7554, 10, -4 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ -937, 10, -3 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ 803, 10, -3 },
{ -3539, 10, -4 },
{ 493, 10, -3 },
{ 7199, 10, -4 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ 803, 10, -3 },
{ -937, 10, -3 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ 658, 10, -3 },
{ 658, 10, -3 },
{ -937, 10, -3 },
{ 803, 10, -3 },
{ -7919, 10, -4 },
{ -7919, 10, -4 },
{ -7, 10, -3 }
},
style {
annotation {
wavy,
wavy
},
aid1 {
4,
5
},
aid2 {
6,
7
}
}
}
}
}
},
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 { 396, 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 3
},
{
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 1
},
{
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 '00000371F07830000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000800001200010002400004C00008000388C0A00000000000000000000000000000
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,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoi
c 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,11E)-13-(3-pentyl-2-oxiranyl)trideca-5,8,11-trienoi
c 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,11E)-13-(3-pentyloxiran-2-yl)t
rideca-5,8,11-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,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoi
c 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,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoi
c 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,11E)-13-(3-amyloxiran-2-yl)trideca-5,8,11-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/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-
5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,
22)/b6-4+,9-7+,13-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JBSCUHKPLGKXKH-JFGLUDJCSA-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 "320.23514488"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H32O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "320.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=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 "CCCCCC1C(O1)C/C=C/C/C=C/C/C=C/CCCC(=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 { 498, 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 "320.23514488"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}