PC-Compounds ::= {
{
id {
id cid 69933679
},
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,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
6,
9,
8,
39,
10,
41,
17,
25,
17,
7,
10,
27,
8,
28,
29,
9,
30,
11,
31,
12,
32,
14,
33,
34,
13,
35,
36,
15,
37,
38,
16,
40,
17,
42,
43,
18,
44,
19,
45,
46,
22,
47,
21,
23,
48,
49,
22,
50,
51,
52,
24,
53,
54,
26,
55,
56,
57,
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,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 10,
bottom 7,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 9,
bottom 7,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 11,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 6,
bottom 12,
below 32,
parity any,
type tetrahedral
},
planar {
left 14,
ltop 11,
lbottom 40,
right 16,
rtop 18,
rbottom 44,
parity same,
type planar
},
planar {
left 19,
ltop 18,
lbottom 47,
right 22,
rtop 21,
rbottom 52,
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 {
{ 84268, 10, -4 },
{ 73391, 10, -4 },
{ 103948, 10, -4 },
{ 143185, 10, -4 },
{ 137832, 10, -4 },
{ 92359, 10, -4 },
{ 89268, 10, -4 },
{ 79268, 10, -4 },
{ 76178, 10, -4 },
{ 101869, 10, -4 },
{ 66668, 10, -4 },
{ 109301, 10, -4 },
{ 118811, 10, -4 },
{ 64589, 10, -4 },
{ 126243, 10, -4 },
{ 55078, 10, -4 },
{ 135753, 10, -4 },
{ 47647, 10, -4 },
{ 38136, 10, -4 },
{ 25352, 10, -4 },
{ 32784, 10, -4 },
{ 30705, 10, -4 },
{ 27431, 10, -4 },
{ 2, 10, 0 },
{ 152695, 10, -4 },
{ 22079, 10, -4 },
{ 93329, 10, -4 },
{ 95333, 10, -4 },
{ 8862, 10, -3 },
{ 82083, 10, -4 },
{ 75208, 10, -4 },
{ 107766, 10, -4 },
{ 65805, 10, -4 },
{ 60472, 10, -4 },
{ 112211, 10, -4 },
{ 104415, 10, -4 },
{ 115901, 10, -4 },
{ 123697, 10, -4 },
{ 75912, 10, -4 },
{ 69196, 10, -4 },
{ 109845, 10, -4 },
{ 129153, 10, -4 },
{ 121357, 10, -4 },
{ 53789, 10, -4 },
{ 52532, 10, -4 },
{ 44736, 10, -4 },
{ 36847, 10, -4 },
{ 19604, 10, -4 },
{ 22067, 10, -4 },
{ 38532, 10, -4 },
{ 36069, 10, -4 },
{ 24808, 10, -4 },
{ 3318, 10, -3 },
{ 30717, 10, -4 },
{ 14252, 10, -4 },
{ 16714, 10, -4 },
{ 150779, 10, -4 },
{ 158592, 10, -4 },
{ 154611, 10, -4 },
{ 28144, 10, -4 },
{ 23368, 10, -4 },
{ 16015, 10, -4 }
},
y {
{ -13394, 10, -4 },
{ 10085, 10, -4 },
{ -20387, 10, -4 },
{ 3288, 10, -4 },
{ -13185, 10, -4 },
{ -7516, 10, -4 },
{ 1995, 10, -4 },
{ 1995, 10, -4 },
{ -7516, 10, -4 },
{ -10606, 10, -4 },
{ -10606, 10, -4 },
{ -3915, 10, -4 },
{ -7005, 10, -4 },
{ -20387, 10, -4 },
{ -313, 10, -4 },
{ -23478, 10, -4 },
{ -3404, 10, -4 },
{ -16786, 10, -4 },
{ -19876, 10, -4 },
{ 3288, 10, -4 },
{ -3404, 10, -4 },
{ -13185, 10, -4 },
{ 13069, 10, -4 },
{ 1976, 10, -3 },
{ 198, 10, -4 },
{ 29542, 10, -4 },
{ -13639, 10, -4 },
{ 3284, 10, -4 },
{ 8161, 10, -4 },
{ 7519, 10, -4 },
{ -13639, 10, -4 },
{ -12522, 10, -4 },
{ -4466, 10, -4 },
{ -1039, 10, -3 },
{ 156, 10, -3 },
{ -97, 10, -4 },
{ -12479, 10, -4 },
{ -10822, 10, -4 },
{ 15749, 10, -4 },
{ -24536, 10, -4 },
{ -22303, 10, -4 },
{ 5161, 10, -4 },
{ 3504, 10, -4 },
{ -29542, 10, -4 },
{ -12969, 10, -4 },
{ -11312, 10, -4 },
{ -25941, 10, -4 },
{ 561, 10, -3 },
{ -197, 10, -3 },
{ -5726, 10, -4 },
{ 1854, 10, -4 },
{ -15101, 10, -4 },
{ 10747, 10, -4 },
{ 18327, 10, -4 },
{ 22083, 10, -4 },
{ 14503, 10, -4 },
{ -5699, 10, -4 },
{ -1718, 10, -4 },
{ 6094, 10, -4 },
{ 28253, 10, -4 },
{ 35606, 10, -4 },
{ 30831, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
wavy
},
aid1 {
6,
8,
9,
10
},
aid2 {
10,
2,
11,
3
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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
0008080100000801101200010002400005C0000B0003C8ECACC000000000000000000000000000
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
5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]tetrahydrofuran-2
-yl]pentanoate"
},
{
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 "5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dieny
l]-2-oxolanyl]pentanoic 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
5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-
2,5-dienyl]oxolan-2-yl]pentanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dienyl]oxolan-2-yl]penta
noate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
5-oxidanyl-5-[(2R,4R)-4-oxidanyl-5-[(2Z,5Z)-undeca-2,5-dienyl]oxolan-2-yl]pen
tanoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-hydroxy-5-[(2R,4R)-4-hydroxy-5-[(2Z,5Z)-undeca-2,5-dieny
l]tetrahydrofuran-2-yl]valeric 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/c1-3-4-5-6-7-8-9-10-11-14-19-18(23)16-20
(26-19)17(22)13-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b
8-7-,11-10-/t17?,18-,19?,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DNEPMZVSZVQGOX-JKTUCGRJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 4, 10, 0 }
},
{
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 "CCCCCC=CCC=CCC1C(CC(O1)C(CCCC(=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 "CCCCC/C=C\C/C=C\CC1[C@@H](C[C@@H](O1)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
}
}
}