PC-Compounds ::= {
{
id {
id cid 54710565
},
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,
66,
67,
68
},
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,
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
}
},
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,
14,
14,
16,
17,
18,
18,
18,
19,
20,
20,
20,
21,
22,
22,
22,
23,
24,
24,
25,
25,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
14,
26,
13,
49,
15,
16,
19,
21,
51,
23,
56,
26,
10,
12,
14,
19,
15,
16,
18,
12,
13,
17,
37,
38,
39,
15,
20,
21,
22,
17,
23,
40,
41,
42,
25,
43,
44,
45,
24,
46,
47,
48,
27,
26,
28,
29,
50,
30,
52,
53,
54,
55,
31,
57,
32,
58,
33,
59,
34,
60,
35,
61,
36,
62,
63,
64,
65,
66,
67,
68
},
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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 14,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 16,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 17,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 11,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 9,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
planar {
left 17,
ltop 11,
lbottom 16,
right 23,
rtop 27,
rbottom 7,
parity opposite,
type planar
},
planar {
left 25,
ltop 19,
lbottom 50,
right 29,
rtop 57,
rbottom 31,
parity opposite,
type planar
},
planar {
left 27,
ltop 23,
lbottom 52,
right 30,
rtop 58,
rbottom 32,
parity opposite,
type planar
},
planar {
left 31,
ltop 29,
lbottom 59,
right 33,
rtop 61,
rbottom 35,
parity opposite,
type planar
},
planar {
left 32,
ltop 30,
lbottom 60,
right 34,
rtop 62,
rbottom 36,
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,
66,
67,
68
},
conformers {
{
x {
{ 80302, 10, -4 },
{ 559, 10, -2 },
{ 65056, 10, -4 },
{ 101999, 10, -4 },
{ 60984, 10, -4 },
{ 55211, 10, -4 },
{ 116908, 10, -4 },
{ 89212, 10, -4 },
{ 73232, 10, -4 },
{ 8301, 10, -3 },
{ 85598, 10, -4 },
{ 81892, 10, -4 },
{ 65862, 10, -4 },
{ 70643, 10, -4 },
{ 69282, 10, -4 },
{ 96999, 10, -4 },
{ 99587, 10, -4 },
{ 80421, 10, -4 },
{ 63572, 10, -4 },
{ 59266, 10, -4 },
{ 65197, 10, -4 },
{ 609, 10, -2 },
{ 108247, 10, -4 },
{ 7149, 10, -3 },
{ 54509, 10, -4 },
{ 80826, 10, -4 },
{ 108247, 10, -4 },
{ 68902, 10, -4 },
{ 46318, 10, -4 },
{ 116908, 10, -4 },
{ 37255, 10, -4 },
{ 116908, 10, -4 },
{ 29063, 10, -4 },
{ 125568, 10, -4 },
{ 2, 10, 0 },
{ 125568, 10, -4 },
{ 87798, 10, -4 },
{ 87709, 10, -4 },
{ 7926, 10, -3 },
{ 74433, 10, -4 },
{ 78817, 10, -4 },
{ 8641, 10, -3 },
{ 64345, 10, -4 },
{ 5571, 10, -3 },
{ 54187, 10, -4 },
{ 59505, 10, -4 },
{ 54858, 10, -4 },
{ 62294, 10, -4 },
{ 5328, 10, -3 },
{ 53969, 10, -4 },
{ 52396, 10, -4 },
{ 102878, 10, -4 },
{ 74891, 10, -4 },
{ 67297, 10, -4 },
{ 62913, 10, -4 },
{ 122277, 10, -4 },
{ 46858, 10, -4 },
{ 122277, 10, -4 },
{ 36714, 10, -4 },
{ 111538, 10, -4 },
{ 29603, 10, -4 },
{ 130937, 10, -4 },
{ 2262, 10, -3 },
{ 14381, 10, -4 },
{ 1738, 10, -3 },
{ 131768, 10, -4 },
{ 125568, 10, -4 },
{ 119368, 10, -4 }
},
y {
{ 11074, 10, -4 },
{ -16714, 10, -4 },
{ -34303, 10, -4 },
{ -33068, 10, -4 },
{ -13421, 10, -4 },
{ 17395, 10, -4 },
{ -14748, 10, -4 },
{ 26507, 10, -4 },
{ -1174, 10, -4 },
{ -1932, 10, -3 },
{ -966, 10, -3 },
{ 3826, 10, -4 },
{ -15843, 10, -4 },
{ 8485, 10, -4 },
{ -2524, 10, -3 },
{ -24408, 10, -4 },
{ -14748, 10, -4 },
{ -28979, 10, -4 },
{ -3762, 10, -4 },
{ -6423, 10, -4 },
{ 16872, 10, -4 },
{ 6236, 10, -4 },
{ -9748, 10, -4 },
{ 24644, 10, -4 },
{ 464, 10, -4 },
{ 2106, 10, -3 },
{ 252, 10, -4 },
{ 34303, 10, -4 },
{ -5272, 10, -4 },
{ 5252, 10, -4 },
{ -1045, 10, -4 },
{ 15252, 10, -4 },
{ -6781, 10, -4 },
{ 20252, 10, -4 },
{ -2555, 10, -4 },
{ 30252, 10, -4 },
{ -145, 10, -3 },
{ 5971, 10, -4 },
{ 944, 10, -3 },
{ -27374, 10, -4 },
{ -34968, 10, -4 },
{ -30584, 10, -4 },
{ -2866, 10, -4 },
{ -1344, 10, -4 },
{ -9979, 10, -4 },
{ 12277, 10, -4 },
{ 4842, 10, -4 },
{ 195, 10, -4 },
{ -22334, 10, -4 },
{ 6641, 10, -4 },
{ 2292, 10, -3 },
{ 3352, 10, -4 },
{ 35908, 10, -4 },
{ 40291, 10, -4 },
{ 32698, 10, -4 },
{ -11648, 10, -4 },
{ -11447, 10, -4 },
{ 2152, 10, -4 },
{ 5131, 10, -4 },
{ 18352, 10, -4 },
{ -12958, 10, -4 },
{ 17152, 10, -4 },
{ 3064, 10, -4 },
{ 65, 10, -4 },
{ -8174, 10, -4 },
{ 30252, 10, -4 },
{ 36452, 10, -4 },
{ 30252, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
9,
10,
11,
13,
14
},
aid2 {
19,
18,
37,
2,
22
}
}
}
}
}
},
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 { 123, 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 '00000371F0783C000000000000000000000000000001000000003060
C0000000000000000000001A00000800000F448080000208000006008802A0D208020000002020
0008080140004809041608210002500004E0000BB1838BEEFCEF8000000000000000C000060000
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,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7-
[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dieny
lidene]-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,3R,4S,5Z,7S)-3-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-
5-oxo-2-furanyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-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,3R,4S,5Z,7S)-7-[(2<
I>E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7-[(2S)-3-hydroxy-2,4-di
methyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene
]-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,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7-
[(2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-die
nylidene]-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,3R,4S,5Z,7S)-7-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidany
lidene-furan-2-yl]-7-[(2E,4E)-hexa-2,4-dienoyl]-1,3-dimethyl-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,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5-
[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-7-[(2S)-3-hydroxy-5-keto-2,4-dimethyl-
2-furyl]-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/C28H32O8/c1-7-9-11-13-18(29)20-17-15-28(19(30)14-
12-10-8-2,27(6)21(31)16(3)23(33)36-27)25(4,22(20)32)24(34)26(17,5)35/h7-14,17,
29,31,35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-18-/t17-,25+,26+,27+,28-/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PCKOPDAVOBFLHS-SPHVWDSHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "496.20971797"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H32O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.5"
},
{
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(=C1C2CC(C(C1=O)(C(=O)C2(C)O)C)(C(=O)C=CC=CC)C3(C(
=C(C(=O)O3)C)O)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(=C/1\[C@@H]2C[C@@]([C@](C1=O)(C(=O)[C@]2(C)O)C
)(C(=O)/C=C/C=C/C)[C@]3(C(=C(C(=O)O3)C)O)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 "496.20971797"
}
},
count {
heavy-atom 36,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}