PC-Compounds ::= {
{
id {
id cid 40490667
},
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
},
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
},
charge {
{
aid 2,
value -1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
4,
5,
23,
23,
5,
6,
24,
7,
25,
8,
26,
27,
9,
28,
29,
10,
30,
12,
31,
11,
32,
13,
33,
34,
15,
35,
14,
36,
37,
16,
38,
39,
17,
40,
41,
18,
42,
43,
19,
44,
45,
46,
47,
20,
48,
21,
49,
50,
22,
51,
52,
23,
53,
54
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
single
}
},
stereo {
tetrahedral {
center 4,
above 1,
top 5,
bottom 6,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 1,
top 4,
bottom 7,
below 25,
parity clockwise,
type tetrahedral
},
planar {
left 8,
ltop 6,
lbottom 30,
right 10,
rtop 11,
rbottom 32,
parity same,
type planar
},
planar {
left 9,
ltop 7,
lbottom 31,
right 12,
rtop 15,
rbottom 35,
parity same,
type planar
},
planar {
left 17,
ltop 15,
lbottom 44,
right 19,
rtop 20,
rbottom 48,
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
},
conformers {
{
x {
{ 6501, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 7001, 10, -3 },
{ 6001, 10, -3 },
{ 78671, 10, -4 },
{ 5135, 10, -3 },
{ 87331, 10, -4 },
{ 4269, 10, -3 },
{ 95991, 10, -4 },
{ 95991, 10, -4 },
{ 3403, 10, -3 },
{ 104651, 10, -4 },
{ 104651, 10, -4 },
{ 3403, 10, -3 },
{ 113312, 10, -4 },
{ 25369, 10, -4 },
{ 113312, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 74394, 10, -4 },
{ 55626, 10, -4 },
{ 82656, 10, -4 },
{ 74685, 10, -4 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 87331, 10, -4 },
{ 4269, 10, -3 },
{ 10136, 10, -3 },
{ 93871, 10, -4 },
{ 89885, 10, -4 },
{ 2866, 10, -3 },
{ 106772, 10, -4 },
{ 110757, 10, -4 },
{ 102531, 10, -4 },
{ 98546, 10, -4 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 115432, 10, -4 },
{ 119417, 10, -4 },
{ 2, 10, 0 },
{ 119512, 10, -4 },
{ 113312, 10, -4 },
{ 107112, 10, -4 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 }
},
y {
{ -3683, 10, -3 },
{ 3683, 10, -3 },
{ 3683, 10, -3 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -2317, 10, -3 },
{ -2317, 10, -3 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -2317, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ -817, 10, -3 },
{ 183, 10, -3 },
{ -1317, 10, -3 },
{ 683, 10, -3 },
{ -817, 10, -3 },
{ 1683, 10, -3 },
{ 183, 10, -3 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ 2183, 10, -3 },
{ 3183, 10, -3 },
{ -32554, 10, -4 },
{ -32554, 10, -4 },
{ -1842, 10, -3 },
{ -1842, 10, -3 },
{ -1842, 10, -3 },
{ -1842, 10, -3 },
{ -3437, 10, -3 },
{ -3437, 10, -3 },
{ -2627, 10, -3 },
{ -7344, 10, -4 },
{ -14246, 10, -4 },
{ -2627, 10, -3 },
{ -13996, 10, -4 },
{ -7093, 10, -4 },
{ 7656, 10, -4 },
{ 754, 10, -4 },
{ -14246, 10, -4 },
{ -7344, 10, -4 },
{ 1004, 10, -4 },
{ 7907, 10, -4 },
{ -1127, 10, -3 },
{ 1683, 10, -3 },
{ 2303, 10, -3 },
{ 1683, 10, -3 },
{ 493, 10, -3 },
{ 1004, 10, -4 },
{ 7907, 10, -4 },
{ 22656, 10, -4 },
{ 15754, 10, -4 },
{ 16004, 10, -4 },
{ 22907, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
4,
5
},
aid2 {
6,
7
}
}
}
}
}
},
charge -1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 39, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 13
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07830000000000000000000000012000000000000000000
00000000000000000000001A00000000000814A08002020800000400880020D208000000002000
0008080100000800001200010002000004C0000800038800000000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8
-dienoate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]-2-oxiranyl]deca-5,8
-dienoate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8
-dienoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8
-dienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5Z,8Z)-10-[(2R,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8
-dienoate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-
7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-
1/b8-6-,12-9-,13-10-/t18-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DXOYQVHGIODESM-FYVRRLHDSA-M"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 61, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "319.22731985"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H31O3-"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "319.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC=CCC1C(O1)CC=CCC=CCCCC(=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC/C=C\C[C@@H]1[C@H](O1)C/C=C\C/C=C\CCCC(=O)[O-]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 527, 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 "319.22731985"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}