PC-Compounds ::= {
{
id {
id cid 69933439
},
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,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
6,
7,
8,
39,
11,
42,
16,
25,
16,
8,
10,
27,
9,
11,
28,
9,
29,
30,
31,
12,
32,
33,
13,
34,
14,
35,
36,
15,
37,
38,
16,
40,
41,
17,
43,
18,
44,
19,
45,
46,
23,
47,
21,
22,
48,
49,
23,
50,
51,
24,
52,
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,
single,
single,
single,
double,
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 8,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 9,
bottom 11,
below 28,
parity any,
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 15,
ltop 13,
lbottom 43,
right 17,
rtop 18,
rbottom 44,
parity same,
type planar
},
planar {
left 19,
ltop 18,
lbottom 47,
right 23,
rtop 21,
rbottom 54,
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 },
{ 114003, 10, -4 },
{ 97061, 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 },
{ 3868, 10, -3 },
{ 104493, 10, -4 },
{ 31249, 10, -4 },
{ 33328, 10, -4 },
{ 25896, 10, -4 },
{ 39565, 10, -4 },
{ 37486, 10, -4 },
{ 49076, 10, -4 },
{ 27976, 10, -4 },
{ 51155, 10, -4 },
{ 116082, 10, -4 },
{ 60666, 10, -4 },
{ 82283, 10, -4 },
{ 7103, 10, -3 },
{ 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 },
{ 81579, 10, -4 },
{ 10861, 10, -3 },
{ 103276, 10, -4 },
{ 47647, 10, -4 },
{ 37391, 10, -4 },
{ 25352, 10, -4 },
{ 39076, 10, -4 },
{ 36614, 10, -4 },
{ 2, 10, 0 },
{ 38702, 10, -4 },
{ 33369, 10, -4 },
{ 38349, 10, -4 },
{ 43682, 10, -4 },
{ 49939, 10, -4 },
{ 55272, 10, -4 },
{ 23368, 10, -4 },
{ 50292, 10, -4 },
{ 44959, 10, -4 },
{ 110018, 10, -4 },
{ 117371, 10, -4 },
{ 122147, 10, -4 },
{ 62582, 10, -4 },
{ 66562, 10, -4 },
{ 5875, 10, -3 }
},
y {
{ -17715, 10, -4 },
{ 5763, 10, -4 },
{ -24709, 10, -4 },
{ -40671, 10, -4 },
{ -44272, 10, -4 },
{ -11838, 10, -4 },
{ -11838, 10, -4 },
{ -2327, 10, -4 },
{ -2327, 10, -4 },
{ -14928, 10, -4 },
{ -14928, 10, -4 },
{ -24709, 10, -4 },
{ -8236, 10, -4 },
{ -27799, 10, -4 },
{ -11327, 10, -4 },
{ -37581, 10, -4 },
{ -4635, 10, -4 },
{ 5146, 10, -4 },
{ 11838, 10, -4 },
{ 34491, 10, -4 },
{ 24709, 10, -4 },
{ 37581, 10, -4 },
{ 21619, 10, -4 },
{ 47362, 10, -4 },
{ -50452, 10, -4 },
{ 50452, 10, -4 },
{ -17961, 10, -4 },
{ -9922, 10, -4 },
{ -3297, 10, -4 },
{ 3839, 10, -4 },
{ -1038, 10, -4 },
{ -14711, 10, -4 },
{ -8788, 10, -4 },
{ -19076, 10, -4 },
{ -24926, 10, -4 },
{ -30849, 10, -4 },
{ -4419, 10, -4 },
{ -2762, 10, -4 },
{ 11427, 10, -4 },
{ -27583, 10, -4 },
{ -2166, 10, -3 },
{ -26625, 10, -4 },
{ -17391, 10, -4 },
{ -6551, 10, -4 },
{ 2824, 10, -4 },
{ 10404, 10, -4 },
{ 9922, 10, -4 },
{ 4063, 10, -3 },
{ 34707, 10, -4 },
{ 1857, 10, -3 },
{ 24493, 10, -4 },
{ 31441, 10, -4 },
{ 37364, 10, -4 },
{ 25768, 10, -4 },
{ 53502, 10, -4 },
{ 47579, 10, -4 },
{ -51742, 10, -4 },
{ -56517, 10, -4 },
{ -49163, 10, -4 },
{ 44556, 10, -4 },
{ 52368, 10, -4 },
{ 56349, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wavy
},
aid1 {
6,
7,
8,
11
},
aid2 {
10,
9,
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
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
4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3,6-dienyl]tetrahydrofuran-2-
yl]butanoate"
},
{
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 "4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3,6-dienyl
]-2-oxolanyl]butanoic 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
4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3
,6-dienyl]oxolan-2-yl]butanoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3,6-dienyl]oxolan-2-yl]butano
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
4-[(2S,3S)-3-oxidanyl-5-[(3Z,6Z)-1-oxidanyldodeca-3,6-dienyl]oxolan-2-yl]buta
noate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "4-[(2S,3S)-3-hydroxy-5-[(3Z,6Z)-1-hydroxydodeca-3,6-dienyl
]tetrahydrofuran-2-yl]butyric 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/c1-3-4-5-6-7-8-9-10-11-13-17(22)20-16-18
(23)19(26-20)14-12-15-21(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?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LZROGKHAYLYXIR-VZZYVINISA-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=CCC(C1CC(C(O1)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\CC(C1C[C@@H]([C@@H](O1)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
}
}
}