PC-Compounds ::= {
{
id {
id cid 10405480
},
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
},
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,
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,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25
},
aid2 {
5,
6,
7,
33,
23,
25,
23,
6,
7,
26,
8,
27,
9,
28,
10,
29,
30,
11,
31,
12,
32,
13,
34,
14,
35,
15,
36,
37,
16,
38,
39,
17,
40,
20,
41,
18,
42,
19,
43,
44,
21,
45,
46,
22,
47,
23,
48,
49,
24,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 1,
top 7,
bottom 6,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 8,
bottom 5,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 5,
bottom 9,
below 28,
parity clockwise,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 31,
right 11,
rtop 13,
rbottom 34,
parity same,
type planar
},
planar {
left 10,
ltop 8,
lbottom 32,
right 12,
rtop 14,
rbottom 35,
parity same,
type planar
},
planar {
left 15,
ltop 13,
lbottom 40,
right 17,
rtop 18,
rbottom 42,
parity same,
type planar
},
planar {
left 16,
ltop 14,
lbottom 41,
right 20,
rtop 22,
rbottom 47,
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,
57
},
conformers {
{
x {
{ 6501, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 7001, 10, -3 },
{ 5135, 10, -3 },
{ 78671, 10, -4 },
{ 4269, 10, -3 },
{ 87331, 10, -4 },
{ 3403, 10, -3 },
{ 95991, 10, -4 },
{ 3403, 10, -3 },
{ 95991, 10, -4 },
{ 25369, 10, -4 },
{ 104651, 10, -4 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 104651, 10, -4 },
{ 4269, 10, -3 },
{ 95991, 10, -4 },
{ 4269, 10, -3 },
{ 95991, 10, -4 },
{ 5135, 10, -3 },
{ 55626, 10, -4 },
{ 74394, 10, -4 },
{ 5672, 10, -3 },
{ 82656, 10, -4 },
{ 74685, 10, -4 },
{ 4269, 10, -3 },
{ 87331, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 10136, 10, -3 },
{ 40135, 10, -4 },
{ 3615, 10, -3 },
{ 93871, 10, -4 },
{ 89885, 10, -4 },
{ 2, 10, 0 },
{ 110021, 10, -4 },
{ 2, 10, 0 },
{ 3615, 10, -3 },
{ 40135, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 110021, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 89885, 10, -4 },
{ 93871, 10, -4 },
{ 102191, 10, -4 },
{ 95991, 10, -4 },
{ 89791, 10, -4 },
{ 5755, 10, -3 },
{ 5135, 10, -3 },
{ 4515, 10, -3 }
},
y {
{ -4183, 10, -3 },
{ -1817, 10, -3 },
{ 3183, 10, -3 },
{ 3183, 10, -3 },
{ -3317, 10, -3 },
{ -3317, 10, -3 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -3317, 10, -3 },
{ -3317, 10, -3 },
{ -2817, 10, -3 },
{ -2817, 10, -3 },
{ -1817, 10, -3 },
{ -1817, 10, -3 },
{ -1317, 10, -3 },
{ -1317, 10, -3 },
{ -317, 10, -3 },
{ 183, 10, -3 },
{ 1183, 10, -3 },
{ -317, 10, -3 },
{ 1683, 10, -3 },
{ 183, 10, -3 },
{ 2683, 10, -3 },
{ 1183, 10, -3 },
{ 4183, 10, -3 },
{ -37554, 10, -4 },
{ -37554, 10, -4 },
{ -2507, 10, -3 },
{ -2342, 10, -3 },
{ -2342, 10, -3 },
{ -3937, 10, -3 },
{ -3937, 10, -3 },
{ -1507, 10, -3 },
{ -3127, 10, -3 },
{ -3127, 10, -3 },
{ -19246, 10, -4 },
{ -12344, 10, -4 },
{ -12344, 10, -4 },
{ -19246, 10, -4 },
{ -1627, 10, -3 },
{ -1627, 10, -3 },
{ -7, 10, -3 },
{ -3996, 10, -4 },
{ 2907, 10, -4 },
{ 17656, 10, -4 },
{ 10754, 10, -4 },
{ -7, 10, -3 },
{ 11004, 10, -4 },
{ 17907, 10, -4 },
{ 2907, 10, -4 },
{ -3996, 10, -4 },
{ 1183, 10, -3 },
{ 1803, 10, -3 },
{ 1183, 10, -3 },
{ 4183, 10, -3 },
{ 4803, 10, -3 },
{ 4183, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up
},
aid1 {
5,
6,
7
},
aid2 {
1,
8,
2
}
}
}
}
}
},
charge 0,
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 { 476, 10, 0 }
},
{
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 4
},
{
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 1
},
{
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 14
},
{
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 '00000371F07838000000000000000000000012000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000801141200010002500005C0000B10038800000000000000000000000000000000
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 "methyl
(5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dec
a-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,10R)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-die
nyl]-2-oxiranyl]deca-5,8-dienoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]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 "methyl
(5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dec
a-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 "methyl
(5Z,8Z,10R)-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]-10-oxidanyl-d
eca-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,10R)-10-hydroxy-10-[(2S,3S)-3-[(2Z,5Z)-octa-2,5-die
nyl]oxiran-2-yl]deca-5,8-dienoic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15
-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16
-17H2,1-2H3/b5-4-,8-7-,13-10-,15-12-/t18-,19+,21+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "TZZBJXZCAVSJCY-LUQRYRFISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 39, 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 "348.23005950"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H32O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "348.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC=CCC=CCC1C(O1)C(C=CCC=CCCCC(=O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC/C=C\C/C=C\C[C@H]1[C@@H](O1)[C@@H](/C=C\C/C=C\CCCC(=O)OC
)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 { 591, 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 "348.23005950"
}
},
count {
heavy-atom 25,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}