PC-Compounds ::= {
{
id {
id cid 54726682
},
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,
63,
64,
65
},
element {
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
15,
15,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
23,
23,
24,
24,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
13,
46,
17,
25,
14,
16,
20,
21,
49,
22,
50,
25,
10,
12,
17,
36,
13,
15,
37,
12,
14,
16,
18,
20,
38,
14,
19,
16,
22,
21,
39,
40,
41,
42,
43,
44,
45,
24,
23,
26,
25,
27,
28,
47,
29,
48,
51,
52,
53,
30,
54,
31,
55,
32,
56,
33,
57,
34,
58,
35,
59,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 14,
bottom 16,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 20,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 14,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 9,
bottom 21,
below 39,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 10,
lbottom 16,
right 22,
rtop 26,
rbottom 7,
parity opposite,
type planar
},
planar {
left 24,
ltop 20,
lbottom 47,
right 28,
rtop 54,
rbottom 30,
parity opposite,
type planar
},
planar {
left 26,
ltop 22,
lbottom 48,
right 29,
rtop 55,
rbottom 31,
parity opposite,
type planar
},
planar {
left 30,
ltop 28,
lbottom 56,
right 32,
rtop 58,
rbottom 34,
parity opposite,
type planar
},
planar {
left 31,
ltop 29,
lbottom 57,
right 33,
rtop 59,
rbottom 35,
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,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 72062, 10, -4 },
{ 61142, 10, -4 },
{ 90382, 10, -4 },
{ 114149, 10, -4 },
{ 61829, 10, -4 },
{ 85731, 10, -4 },
{ 1179, 10, -2 },
{ 51177, 10, -4 },
{ 75184, 10, -4 },
{ 88911, 10, -4 },
{ 91499, 10, -4 },
{ 71764, 10, -4 },
{ 79133, 10, -4 },
{ 87793, 10, -4 },
{ 1029, 10, -2 },
{ 105489, 10, -4 },
{ 70958, 10, -4 },
{ 94087, 10, -4 },
{ 69474, 10, -4 },
{ 62701, 10, -4 },
{ 75806, 10, -4 },
{ 1079, 10, -2 },
{ 68986, 10, -4 },
{ 54509, 10, -4 },
{ 59923, 10, -4 },
{ 1029, 10, -2 },
{ 70894, 10, -4 },
{ 45446, 10, -4 },
{ 1079, 10, -2 },
{ 37255, 10, -4 },
{ 1029, 10, -2 },
{ 28192, 10, -4 },
{ 1079, 10, -2 },
{ 2, 10, 0 },
{ 1029, 10, -2 },
{ 81106, 10, -4 },
{ 86711, 10, -4 },
{ 72175, 10, -4 },
{ 79453, 10, -4 },
{ 100076, 10, -4 },
{ 95692, 10, -4 },
{ 88099, 10, -4 },
{ 67869, 10, -4 },
{ 63485, 10, -4 },
{ 71078, 10, -4 },
{ 73667, 10, -4 },
{ 5505, 10, -3 },
{ 967, 10, -2 },
{ 88154, 10, -4 },
{ 121, 10, -1 },
{ 64808, 10, -4 },
{ 72077, 10, -4 },
{ 7698, 10, -3 },
{ 44906, 10, -4 },
{ 1141, 10, -2 },
{ 37795, 10, -4 },
{ 967, 10, -2 },
{ 27651, 10, -4 },
{ 1141, 10, -2 },
{ 16444, 10, -4 },
{ 14921, 10, -4 },
{ 23556, 10, -4 },
{ 97531, 10, -4 },
{ 998, 10, -2 },
{ 10827, 10, -3 }
},
y {
{ 37339, 10, -4 },
{ -4769, 10, -4 },
{ 44927, 10, -4 },
{ 21694, 10, -4 },
{ 29787, 10, -4 },
{ -12826, 10, -4 },
{ -1626, 10, -4 },
{ -19542, 10, -4 },
{ 6202, 10, -4 },
{ 12122, 10, -4 },
{ 21782, 10, -4 },
{ 15599, 10, -4 },
{ 30268, 10, -4 },
{ 35268, 10, -4 },
{ 7034, 10, -4 },
{ 16694, 10, -4 },
{ -2861, 10, -4 },
{ 31441, 10, -4 },
{ 2768, 10, -3 },
{ 19825, 10, -4 },
{ -11607, 10, -4 },
{ -1626, 10, -4 },
{ -18921, 10, -4 },
{ 1409, 10, -3 },
{ -14694, 10, -4 },
{ -10286, 10, -4 },
{ -28737, 10, -4 },
{ 18316, 10, -4 },
{ -18947, 10, -4 },
{ 1258, 10, -3 },
{ -27607, 10, -4 },
{ 16806, 10, -4 },
{ -36267, 10, -4 },
{ 1107, 10, -3 },
{ -44927, 10, -4 },
{ 105, 10, -4 },
{ 3912, 10, -4 },
{ 21786, 10, -4 },
{ -2564, 10, -4 },
{ 29836, 10, -4 },
{ 3743, 10, -3 },
{ 33046, 10, -4 },
{ 33669, 10, -4 },
{ 26075, 10, -4 },
{ 21691, 10, -4 },
{ 43328, 10, -4 },
{ 7913, 10, -4 },
{ -10286, 10, -4 },
{ -18533, 10, -4 },
{ -6995, 10, -4 },
{ -2992, 10, -3 },
{ -34823, 10, -4 },
{ -27554, 10, -4 },
{ 24492, 10, -4 },
{ -18947, 10, -4 },
{ 6404, 10, -4 },
{ -27607, 10, -4 },
{ 22983, 10, -4 },
{ -36267, 10, -4 },
{ 16149, 10, -4 },
{ 7514, 10, -4 },
{ 5992, 10, -4 },
{ -41827, 10, -4 },
{ -50297, 10, -4 },
{ -48027, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
12,
13,
17
},
aid2 {
36,
37,
18,
20,
1,
39
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 116, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E0783C000000000000000000000000000001000000003060
C0000000000000000000001A00000800000F54A080020208000006008802A0D208020000002020
0008080140004809041208210002500004C0000BB183CBEEF4EF8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy
-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2S)-3-hydroxy-4-methyl-5-oxo-2H
-furan-2-yl]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,4S,5Z,7R,8S)-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4
-dienylidene]-8-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-1,3-dimethyl-7-[
(2E,4E)-1-oxohexa-2,4-dienyl]bicyclo[2.2.2]octane-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2S)-3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy
-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2S)-3-hydroxy-4-methyl-5-oxo-2H
-furan-2-yl]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-1,3-dimet
hyl-8-[(2S)-4-methyl-3-oxidanyl-5-oxidanylidene-2H-furan-2-yl]-3-oxidanyl-5-[(
2E,4E)-1-oxidanylhexa-2,4-dienylidene]bicyclo[2.2.2]octane-2,6-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1R,3S,4S,5Z,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy
-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2S)-3-hydroxy-5-keto-4-methyl-2
H-furan-2-yl]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H30O8/c1-6-8-10-12-15(28)17-20-18(22-21(30)14(
3)24(32)35-22)19(16(29)13-11-9-7-2)26(4,23(17)31)25(33)27(20,5)34/h6-13,18-20,
22,28,30,34H,1-5H3/b8-6+,9-7+,12-10+,13-11+,17-15-/t18-,19-,20-,22+,26-,27+/m1
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KTHCTFNYBLHZHJ-FMUXWJTNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "482.19406791"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H30O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3C
(=C(C(=O)O3)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@H]2/C(=C(\C=C\C=C\C)/O)/C(=
O)[C@@]1(C(=O)[C@@]2(C)O)C)[C@H]3C(=C(C(=O)O3)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 138, 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 "482.19406791"
}
},
count {
heavy-atom 35,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}