PC-Compounds ::= {
{
id {
id cid 46941606
},
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,
7,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
18,
18,
18,
19,
19,
19,
20,
21,
22,
22,
22,
23,
24,
24,
24,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
15,
25,
13,
50,
16,
17,
20,
21,
23,
25,
10,
12,
15,
37,
13,
14,
38,
12,
16,
17,
18,
20,
39,
16,
19,
17,
23,
40,
21,
22,
41,
42,
43,
44,
45,
46,
26,
24,
47,
48,
49,
27,
25,
28,
51,
29,
52,
30,
53,
54,
55,
56,
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,
double,
double,
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,
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 15,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 13,
bottom 14,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 16,
bottom 17,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 11,
bottom 20,
below 39,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 10,
bottom 16,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 17,
bottom 23,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 9,
bottom 21,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 25,
bottom 28,
below 51,
parity any,
type tetrahedral
},
planar {
left 26,
ltop 20,
lbottom 52,
right 29,
rtop 57,
rbottom 31,
parity opposite,
type planar
},
planar {
left 27,
ltop 23,
lbottom 53,
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 {
{ 37809, 10, -4 },
{ 77286, 10, -4 },
{ 54484, 10, -4 },
{ 90322, 10, -4 },
{ 43418, 10, -4 },
{ 45745, 10, -4 },
{ 96571, 10, -4 },
{ 2, 10, 0 },
{ 54186, 10, -4 },
{ 73921, 10, -4 },
{ 71333, 10, -4 },
{ 57606, 10, -4 },
{ 70215, 10, -4 },
{ 87911, 10, -4 },
{ 45123, 10, -4 },
{ 61555, 10, -4 },
{ 85322, 10, -4 },
{ 68745, 10, -4 },
{ 67627, 10, -4 },
{ 5338, 10, -3 },
{ 40897, 10, -4 },
{ 47372, 10, -4 },
{ 96571, 10, -4 },
{ 30971, 10, -4 },
{ 29063, 10, -4 },
{ 59116, 10, -4 },
{ 105231, 10, -4 },
{ 24151, 10, -4 },
{ 5489, 10, -3 },
{ 113891, 10, -4 },
{ 60625, 10, -4 },
{ 122552, 10, -4 },
{ 56399, 10, -4 },
{ 131212, 10, -4 },
{ 62135, 10, -4 },
{ 139872, 10, -4 },
{ 54597, 10, -4 },
{ 73781, 10, -4 },
{ 61926, 10, -4 },
{ 9283, 10, -3 },
{ 62756, 10, -4 },
{ 6714, 10, -3 },
{ 74734, 10, -4 },
{ 73616, 10, -4 },
{ 66023, 10, -4 },
{ 61638, 10, -4 },
{ 53413, 10, -4 },
{ 48767, 10, -4 },
{ 41331, 10, -4 },
{ 75682, 10, -4 },
{ 25011, 10, -4 },
{ 65292, 10, -4 },
{ 105231, 10, -4 },
{ 19617, 10, -4 },
{ 19923, 10, -4 },
{ 28686, 10, -4 },
{ 48713, 10, -4 },
{ 113891, 10, -4 },
{ 66802, 10, -4 },
{ 122552, 10, -4 },
{ 50223, 10, -4 },
{ 131212, 10, -4 },
{ 57056, 10, -4 },
{ 65691, 10, -4 },
{ 67214, 10, -4 },
{ 136772, 10, -4 },
{ 145242, 10, -4 },
{ 142972, 10, -4 }
},
y {
{ 25262, 10, -4 },
{ 40956, 10, -4 },
{ 35956, 10, -4 },
{ -3009, 10, -4 },
{ -5116, 10, -4 },
{ 633, 10, -4 },
{ 3031, 10, -3 },
{ 2464, 10, -3 },
{ 14216, 10, -4 },
{ 20398, 10, -4 },
{ 10739, 10, -4 },
{ 4819, 10, -4 },
{ 33885, 10, -4 },
{ 1531, 10, -3 },
{ 18442, 10, -4 },
{ 28885, 10, -4 },
{ 5651, 10, -4 },
{ 108, 10, -3 },
{ 43544, 10, -4 },
{ -4244, 10, -4 },
{ 9379, 10, -4 },
{ 28186, 10, -4 },
{ 2031, 10, -3 },
{ 10598, 10, -4 },
{ 20414, 10, -4 },
{ -12436, 10, -4 },
{ 1531, 10, -3 },
{ 3284, 10, -4 },
{ -21499, 10, -4 },
{ 2031, 10, -3 },
{ -2969, 10, -3 },
{ 1531, 10, -3 },
{ -38753, 10, -4 },
{ 2031, 10, -3 },
{ -46945, 10, -4 },
{ 1531, 10, -3 },
{ 20402, 10, -4 },
{ 142, 10, -2 },
{ 372, 10, -4 },
{ 11536, 10, -4 },
{ 2685, 10, -4 },
{ -4909, 10, -4 },
{ -525, 10, -4 },
{ 45149, 10, -4 },
{ 49533, 10, -4 },
{ 4194, 10, -3 },
{ 26791, 10, -4 },
{ 34227, 10, -4 },
{ 29581, 10, -4 },
{ 46945, 10, -4 },
{ 12307, 10, -4 },
{ -11895, 10, -4 },
{ 911, 10, -3 },
{ 7513, 10, -4 },
{ -125, 10, -3 },
{ -944, 10, -4 },
{ -22039, 10, -4 },
{ 2651, 10, -3 },
{ -2915, 10, -3 },
{ 911, 10, -3 },
{ -39294, 10, -4 },
{ 2651, 10, -3 },
{ -50501, 10, -4 },
{ -52024, 10, -4 },
{ -43389, 10, -4 },
{ 9941, 10, -4 },
{ 1221, 10, -3 },
{ 2068, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
9,
10,
11,
12,
13,
14,
15,
24
},
aid2 {
15,
9,
18,
20,
2,
23,
22,
28
}
}
}
}
}
},
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 1
},
{
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 7
},
{
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 '00000371F0783C000000000000000000000000000001200000003060
C0000000000000000000001A00000800000F448080000208000006008800A0D208020000002000
0008080140004808001608010402400004A000088183CBCEF0EF8000000000000000C000060000
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 "5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-6-hydroxy-4,6-dimethy
l-5,8-dioxo-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-tetrahydrofuran-2,4-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 "5-[6-hydroxy-4,6-dimethyl-5,8-dioxo-3,7-bis[(2E,4E)-1-oxoh
exa-2,4-dienyl]-2-bicyclo[2.2.2]octanyl]-3,5-dimethyloxolane-2,4-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 "5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-6-hydro
xy-4,6-dimethyl-5,8-dioxo-2-bicyclo[2.2.2]octanyl]-3,5-dimethyloxolane-2,4-dio
ne"
},
{
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 "5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-6-hydroxy-4,6-dimethy
l-5,8-dioxo-2-bicyclo[2.2.2]octanyl]-3,5-dimethyloxolane-2,4-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 "5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-4,6-dimethyl-6-oxidan
yl-5,8-bis(oxidanylidene)-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-oxolane-2,4-di
one"
},
{
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 "5-[3,7-bis[(2E,4E)-hexa-2,4-dienoyl]-6-hydroxy-5,8-diketo-
4,6-dimethyl-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-tetrahydrofuran-2,4-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/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)1
5(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-15,18-
21,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VNOPMKDXPIRFHP-NOEJSRFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "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(=O)C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C(=O)C=CC=CC)C3(
C(=O)C(C(=O)O3)C)C"
},
{
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)C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C(=O)/C=C/C=C
/C)C3(C(=O)C(C(=O)O3)C)C"
},
{
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 { 132, 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 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}