PC-Compounds ::= {
{
id {
id cid 69933759
},
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,
60,
61,
62
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
26
},
aid2 {
6,
7,
8,
41,
11,
42,
25,
26,
25,
8,
10,
27,
9,
11,
28,
9,
29,
30,
31,
12,
32,
33,
13,
34,
14,
35,
36,
16,
37,
38,
15,
39,
40,
17,
43,
44,
18,
45,
46,
47,
48,
19,
49,
20,
50,
51,
21,
52,
22,
53,
23,
54,
55,
24,
56,
57,
25,
58,
59,
60,
61,
62
},
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,
double,
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 6,
above 1,
top 8,
bottom 10,
below 27,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 11,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 9,
bottom 6,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 7,
bottom 13,
below 34,
parity any,
type tetrahedral
},
planar {
left 16,
ltop 13,
lbottom 45,
right 18,
rtop 19,
rbottom 49,
parity same,
type planar
},
planar {
left 20,
ltop 19,
lbottom 52,
right 21,
rtop 22,
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,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 73223, 10, -4 },
{ 84101, 10, -4 },
{ 53543, 10, -4 },
{ 60666, 10, -4 },
{ 43724, 10, -4 },
{ 81313, 10, -4 },
{ 65133, 10, -4 },
{ 78223, 10, -4 },
{ 68223, 10, -4 },
{ 90824, 10, -4 },
{ 55622, 10, -4 },
{ 92903, 10, -4 },
{ 48191, 10, -4 },
{ 102413, 10, -4 },
{ 104493, 10, -4 },
{ 3868, 10, -3 },
{ 114003, 10, -4 },
{ 31249, 10, -4 },
{ 33328, 10, -4 },
{ 25896, 10, -4 },
{ 27976, 10, -4 },
{ 37486, 10, -4 },
{ 39565, 10, -4 },
{ 49076, 10, -4 },
{ 51155, 10, -4 },
{ 62745, 10, -4 },
{ 82283, 10, -4 },
{ 64163, 10, -4 },
{ 84347, 10, -4 },
{ 68871, 10, -4 },
{ 62159, 10, -4 },
{ 9702, 10, -3 },
{ 91687, 10, -4 },
{ 6023, 10, -3 },
{ 86707, 10, -4 },
{ 9204, 10, -3 },
{ 53077, 10, -4 },
{ 4528, 10, -3 },
{ 10861, 10, -3 },
{ 103276, 10, -4 },
{ 81579, 10, -4 },
{ 47647, 10, -4 },
{ 98296, 10, -4 },
{ 10363, 10, -3 },
{ 37391, 10, -4 },
{ 112087, 10, -4 },
{ 1199, 10, -2 },
{ 115919, 10, -4 },
{ 25352, 10, -4 },
{ 39076, 10, -4 },
{ 36614, 10, -4 },
{ 2, 10, 0 },
{ 23368, 10, -4 },
{ 38349, 10, -4 },
{ 43682, 10, -4 },
{ 38702, 10, -4 },
{ 33369, 10, -4 },
{ 49939, 10, -4 },
{ 55272, 10, -4 },
{ 68809, 10, -4 },
{ 64034, 10, -4 },
{ 5668, 10, -3 }
},
y {
{ -27497, 10, -4 },
{ -4018, 10, -4 },
{ -34491, 10, -4 },
{ 40671, 10, -4 },
{ 44272, 10, -4 },
{ -21619, 10, -4 },
{ -21619, 10, -4 },
{ -12108, 10, -4 },
{ -12108, 10, -4 },
{ -24709, 10, -4 },
{ -24709, 10, -4 },
{ -34491, 10, -4 },
{ -18018, 10, -4 },
{ -37581, 10, -4 },
{ -47362, 10, -4 },
{ -21108, 10, -4 },
{ -50452, 10, -4 },
{ -14417, 10, -4 },
{ -4635, 10, -4 },
{ 2056, 10, -4 },
{ 11838, 10, -4 },
{ 14928, 10, -4 },
{ 24709, 10, -4 },
{ 27799, 10, -4 },
{ 37581, 10, -4 },
{ 50452, 10, -4 },
{ -27743, 10, -4 },
{ -27743, 10, -4 },
{ -13078, 10, -4 },
{ -5942, 10, -4 },
{ -10819, 10, -4 },
{ -24493, 10, -4 },
{ -1857, 10, -3 },
{ -28858, 10, -4 },
{ -34707, 10, -4 },
{ -4063, 10, -3 },
{ -14201, 10, -4 },
{ -12544, 10, -4 },
{ -37364, 10, -4 },
{ -31441, 10, -4 },
{ 1646, 10, -4 },
{ -36407, 10, -4 },
{ -47579, 10, -4 },
{ -53502, 10, -4 },
{ -27173, 10, -4 },
{ -56349, 10, -4 },
{ -52368, 10, -4 },
{ -44556, 10, -4 },
{ -16333, 10, -4 },
{ -6958, 10, -4 },
{ 623, 10, -4 },
{ 14, 10, -3 },
{ 15986, 10, -4 },
{ 8788, 10, -4 },
{ 14711, 10, -4 },
{ 30849, 10, -4 },
{ 24926, 10, -4 },
{ 2166, 10, -3 },
{ 27583, 10, -4 },
{ 49163, 10, -4 },
{ 56517, 10, -4 },
{ 51742, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wavy
},
aid1 {
6,
7,
8,
11
},
aid2 {
10,
11,
2,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 432, 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 2
},
{
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 '00000371F07838000000000000000000000000000001200000000000
00000000000000000000001A00000800000814A08002020800000600880020D208000000002000
0008080100000801101200010002400005C0000B0003C8E0A40000000000000000000000000000
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)-11-hydroxy-11-[(2R,4S)-4-hydroxy-5-pentyl-tetrahydrofuran-2-yl]undeca
-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)-11-hydroxy-11-[(2R,4S)-4-hydroxy-5-pentyl-2-oxolan
yl]undeca-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)-11-hydroxy-11-[(2R,4S)-4-hydroxy-5-pentyl
oxolan-2-yl]undeca-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)-11-hydroxy-11-[(2R,4S)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dieno
ate"
},
{
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)-11-oxidanyl-11-[(2R,4S)-4-oxidanyl-5-pentyl-oxolan-2-yl]undeca-5,8-di
enoate"
},
{
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)-11-[(2R,4S)-5-amyl-4-hydroxy-tetrahydrofuran-2-yl]
-11-hydroxy-undeca-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/C21H36O5/c1-3-4-10-14-19-18(23)16-20(26-19)17(22)
13-11-8-6-5-7-9-12-15-21(24)25-2/h5,7-8,11,17-20,22-23H,3-4,6,9-10,12-16H2,1-2
H3/b7-5-,11-8-/t17?,18-,19?,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SCGUGWCBFXDWNE-XANSQAOBSA-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 "368.25627424"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H36O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC1C(CC(O1)C(CC=CCC=CCCCC(=O)OC)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC1[C@H](C[C@@H](O1)C(C/C=C\C/C=C\CCCC(=O)OC)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 { 76, 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 "368.25627424"
}
},
count {
heavy-atom 26,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}