PC-Compounds ::= {
{
id {
id cid 50911002
},
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,
58,
59
},
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25
},
aid2 {
6,
20,
11,
52,
13,
53,
14,
55,
20,
7,
9,
26,
8,
27,
28,
10,
29,
30,
15,
31,
32,
16,
33,
34,
12,
14,
35,
13,
36,
37,
17,
38,
18,
39,
22,
40,
41,
19,
42,
43,
23,
44,
45,
21,
46,
47,
48,
49,
21,
50,
24,
51,
25,
54,
56,
57,
58,
59
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 9,
bottom 7,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 14,
bottom 12,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 3,
top 12,
bottom 17,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 11,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 18,
ltop 14,
lbottom 46,
right 21,
rtop 50,
rbottom 20,
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,
56,
57,
58,
59
},
conformers {
{
x {
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 97942, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 149904, 10, -4 },
{ 45981, 10, -4 },
{ 158564, 10, -4 },
{ 68671, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 120632, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 137953, 10, -4 },
{ 111972, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 97942, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 89282, 10, -4 },
{ 6001, 10, -3 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 149904, 10, -4 },
{ 111972, 10, -4 },
{ 40611, 10, -4 },
{ 45981, 10, -4 },
{ 163933, 10, -4 },
{ 158564, 10, -4 }
},
y {
{ 1095, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 2095, 10, -3 },
{ -405, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ -405, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ -905, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ 595, 10, -3 },
{ 1095, 10, -3 },
{ -1905, 10, -3 },
{ 595, 10, -3 },
{ -2405, 10, -3 },
{ 1095, 10, -3 },
{ 285, 10, -3 },
{ 157, 10, -2 },
{ 157, 10, -2 },
{ 1201, 10, -4 },
{ 1201, 10, -4 },
{ -9876, 10, -4 },
{ -2973, 10, -4 },
{ 157, 10, -2 },
{ 157, 10, -2 },
{ 285, 10, -3 },
{ 157, 10, -2 },
{ 157, 10, -2 },
{ 285, 10, -3 },
{ 1405, 10, -3 },
{ -3224, 10, -4 },
{ -10127, 10, -4 },
{ 1201, 10, -4 },
{ 1201, 10, -4 },
{ 157, 10, -2 },
{ 157, 10, -2 },
{ -25, 10, -3 },
{ 16319, 10, -4 },
{ 1405, 10, -3 },
{ 5581, 10, -4 },
{ 1715, 10, -3 },
{ -2215, 10, -3 },
{ -715, 10, -3 },
{ -715, 10, -3 },
{ -25, 10, -3 },
{ 2405, 10, -3 },
{ -2095, 10, -3 },
{ -3025, 10, -3 },
{ 785, 10, -3 },
{ 1715, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
6,
11,
13,
14
},
aid2 {
1,
2,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.01.31"
},
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 { 405, 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 5
},
{
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 3
},
{
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 16
},
{
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 '00000371F07838000000000000000000000000000000000000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080000004801140200210002500005C000093183C0C0800000000000000000000000000000
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 "[(1R)-1-but-3-enylhexyl]
(2E,4R,5R,7R)-4,5,7-trihydroxydeca-2,9-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 "(2E,4R,5R,7R)-4,5,7-trihydroxydeca-2,9-dienoic acid
[(5R)-dec-1-en-5-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(5R)-dec-1-en-5-yl]
(2E,4R,5R,7R)-4,5,7-trihydroxydeca-2,9-dienoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(5R)-dec-1-en-5-yl]
(2E,4R,5R,7R)-4,5,7-trihydroxydeca-2,9-dienoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[(5R)-dec-1-en-5-yl]
(2E,4R,5R,7R)-4,5,7-tris(oxidanyl)deca-2,9-dienoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4R,5R,7R)-4,5,7-trihydroxydeca-2,9-dienoic acid
[(1R)-1-amylpent-4-enyl] 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/C20H34O5/c1-4-7-9-12-17(11-8-5-2)25-20(24)14-13-1
8(22)19(23)15-16(21)10-6-3/h5-6,13-14,16-19,21-23H,2-4,7-12,15H2,1H3/b14-13+/t
16-,17+,18-,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 "PBHMXJVEZSAGND-GALWWVQHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 38, 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 "354.24062418"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H34O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(CCC=C)OC(=O)C=CC(C(CC(CC=C)O)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@H](CCC=C)OC(=O)/C=C/[C@H]([C@@H](C[C@@H](CC=C)O)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 { 87, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.24062418"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}