PC-Compounds ::= {
{
id {
id cid 69933242
},
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,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
26
},
aid2 {
6,
9,
7,
37,
10,
39,
25,
26,
25,
8,
10,
27,
8,
9,
28,
29,
30,
11,
31,
12,
32,
13,
33,
34,
14,
35,
36,
15,
38,
16,
40,
17,
41,
18,
42,
20,
43,
44,
19,
45,
46,
21,
47,
48,
23,
49,
50,
22,
51,
52,
24,
53,
54,
25,
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,
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,
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 2,
top 9,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 11,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 6,
bottom 12,
below 32,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 11,
lbottom 38,
right 15,
rtop 17,
rbottom 41,
parity same,
type planar
},
planar {
left 14,
ltop 12,
lbottom 40,
right 16,
rtop 18,
rbottom 42,
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 {
{ 72679, 10, -4 },
{ 83557, 10, -4 },
{ 52999, 10, -4 },
{ 143185, 10, -4 },
{ 137832, 10, -4 },
{ 64589, 10, -4 },
{ 77679, 10, -4 },
{ 67679, 10, -4 },
{ 80769, 10, -4 },
{ 55078, 10, -4 },
{ 9028, 10, -3 },
{ 47647, 10, -4 },
{ 92359, 10, -4 },
{ 38136, 10, -4 },
{ 101869, 10, -4 },
{ 30705, 10, -4 },
{ 109301, 10, -4 },
{ 32784, 10, -4 },
{ 25352, 10, -4 },
{ 118811, 10, -4 },
{ 27431, 10, -4 },
{ 2, 10, 0 },
{ 126243, 10, -4 },
{ 22079, 10, -4 },
{ 135753, 10, -4 },
{ 152695, 10, -4 },
{ 70485, 10, -4 },
{ 83802, 10, -4 },
{ 68327, 10, -4 },
{ 61614, 10, -4 },
{ 81739, 10, -4 },
{ 59686, 10, -4 },
{ 96476, 10, -4 },
{ 91142, 10, -4 },
{ 52532, 10, -4 },
{ 44736, 10, -4 },
{ 81035, 10, -4 },
{ 87751, 10, -4 },
{ 47102, 10, -4 },
{ 36847, 10, -4 },
{ 103158, 10, -4 },
{ 24808, 10, -4 },
{ 112211, 10, -4 },
{ 104415, 10, -4 },
{ 38532, 10, -4 },
{ 36069, 10, -4 },
{ 19604, 10, -4 },
{ 22067, 10, -4 },
{ 115901, 10, -4 },
{ 123697, 10, -4 },
{ 3318, 10, -3 },
{ 30717, 10, -4 },
{ 14252, 10, -4 },
{ 16714, 10, -4 },
{ 129153, 10, -4 },
{ 121357, 10, -4 },
{ 28144, 10, -4 },
{ 23368, 10, -4 },
{ 16015, 10, -4 },
{ 150779, 10, -4 },
{ 158592, 10, -4 },
{ 154611, 10, -4 }
},
y {
{ -19829, 10, -4 },
{ 3649, 10, -4 },
{ -26823, 10, -4 },
{ -1602, 10, -3 },
{ -32492, 10, -4 },
{ -13951, 10, -4 },
{ -4441, 10, -4 },
{ -4441, 10, -4 },
{ -13951, 10, -4 },
{ -17042, 10, -4 },
{ -17042, 10, -4 },
{ -1035, 10, -3 },
{ -26823, 10, -4 },
{ -1344, 10, -3 },
{ -29913, 10, -4 },
{ -6749, 10, -4 },
{ -23222, 10, -4 },
{ 3032, 10, -4 },
{ 9724, 10, -4 },
{ -26312, 10, -4 },
{ 19505, 10, -4 },
{ 26196, 10, -4 },
{ -19621, 10, -4 },
{ 35978, 10, -4 },
{ -22711, 10, -4 },
{ -1911, 10, -3 },
{ -12036, 10, -4 },
{ -5411, 10, -4 },
{ 1725, 10, -4 },
{ -3152, 10, -4 },
{ -20075, 10, -4 },
{ -2119, 10, -3 },
{ -16825, 10, -4 },
{ -10902, 10, -4 },
{ -6533, 10, -4 },
{ -4876, 10, -4 },
{ 9313, 10, -4 },
{ -30972, 10, -4 },
{ -28739, 10, -4 },
{ -19505, 10, -4 },
{ -35978, 10, -4 },
{ -8665, 10, -4 },
{ -17748, 10, -4 },
{ -19405, 10, -4 },
{ 71, 10, -3 },
{ 829, 10, -3 },
{ 12046, 10, -4 },
{ 4466, 10, -4 },
{ -31786, 10, -4 },
{ -30129, 10, -4 },
{ 17182, 10, -4 },
{ 24763, 10, -4 },
{ 28519, 10, -4 },
{ 20938, 10, -4 },
{ -14147, 10, -4 },
{ -15804, 10, -4 },
{ 34689, 10, -4 },
{ 42042, 10, -4 },
{ 37267, 10, -4 },
{ -25006, 10, -4 },
{ -21026, 10, -4 },
{ -13213, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wavy
},
aid1 {
6,
7,
9,
10
},
aid2 {
8,
2,
11,
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
(Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]tetrahydrofuran-2-yl]hept
-5-enoate"
},
{
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 "(Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]-2-oxo
lanyl]-5-heptenoic 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
(Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-en
yl]oxolan-2-yl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]oxolan-2-yl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z)-7-[(2S,3R)-3-oxidanyl-5-[(Z)-1-oxidanylnon-3-enyl]oxolan-2-yl]hept-5-enoa
te"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(2S,3R)-3-hydroxy-5-[(Z)-1-hydroxynon-3-enyl]tetrah
ydrofuran-2-yl]hept-5-enoic 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/c1-3-4-5-6-7-10-13-17(22)20-16-18(23)19(
26-20)14-11-8-9-12-15-21(24)25-2/h7-8,10-11,17-20,22-23H,3-6,9,12-16H2,1-2H3/b
10-7-,11-8-/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 "XXYATFCMBAHJGD-UBAHCTNCSA-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 "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(C1CC(C(O1)CC=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 "CCCCC/C=C\CC(C1C[C@H]([C@@H](O1)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
}
}
}