PC-Compounds ::= {
{
id {
id cid 54742998
},
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,
69,
70
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
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,
20,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
13,
50,
15,
26,
16,
17,
19,
22,
56,
21,
26,
10,
12,
15,
37,
13,
14,
38,
12,
16,
17,
18,
19,
39,
16,
20,
17,
21,
40,
22,
23,
41,
42,
43,
24,
44,
45,
46,
27,
25,
47,
48,
49,
28,
51,
52,
26,
29,
30,
53,
31,
54,
55,
57,
58,
59,
32,
60,
33,
61,
34,
62,
35,
63,
36,
64,
65,
66,
67,
68,
69,
70
},
order {
single,
single,
single,
single,
double,
double,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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 clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 16,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 19,
bottom 11,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 16,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 17,
bottom 21,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 22,
bottom 9,
below 23,
parity counterclockwise,
type tetrahedral
},
planar {
left 27,
ltop 21,
lbottom 53,
right 30,
rtop 60,
rbottom 32,
parity opposite,
type planar
},
planar {
left 31,
ltop 28,
lbottom 61,
right 33,
rtop 63,
rbottom 35,
parity opposite,
type planar
},
planar {
left 32,
ltop 30,
lbottom 62,
right 34,
rtop 64,
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,
69,
70
},
conformers {
{
x {
{ 72062, 10, -4 },
{ 64138, 10, -4 },
{ 90382, 10, -4 },
{ 114149, 10, -4 },
{ 61829, 10, -4 },
{ 88767, 10, -4 },
{ 1029, 10, -2 },
{ 6476, 10, -3 },
{ 75184, 10, -4 },
{ 88911, 10, -4 },
{ 91499, 10, -4 },
{ 71764, 10, -4 },
{ 79133, 10, -4 },
{ 1029, 10, -2 },
{ 70958, 10, -4 },
{ 87793, 10, -4 },
{ 105489, 10, -4 },
{ 94087, 10, -4 },
{ 62701, 10, -4 },
{ 69474, 10, -4 },
{ 1079, 10, -2 },
{ 80021, 10, -4 },
{ 63644, 10, -4 },
{ 54509, 10, -4 },
{ 78802, 10, -4 },
{ 68986, 10, -4 },
{ 1179, 10, -2 },
{ 45446, 10, -4 },
{ 86116, 10, -4 },
{ 1229, 10, -2 },
{ 37255, 10, -4 },
{ 1329, 10, -2 },
{ 28192, 10, -4 },
{ 1379, 10, -2 },
{ 2, 10, 0 },
{ 1479, 10, -2 },
{ 81106, 10, -4 },
{ 86711, 10, -4 },
{ 72175, 10, -4 },
{ 98916, 10, -4 },
{ 100076, 10, -4 },
{ 95692, 10, -4 },
{ 88099, 10, -4 },
{ 67869, 10, -4 },
{ 63485, 10, -4 },
{ 71078, 10, -4 },
{ 67873, 10, -4 },
{ 5911, 10, -3 },
{ 59416, 10, -4 },
{ 73667, 10, -4 },
{ 50953, 10, -4 },
{ 58893, 10, -4 },
{ 121, 10, -1 },
{ 49002, 10, -4 },
{ 41062, 10, -4 },
{ 94081, 10, -4 },
{ 81887, 10, -4 },
{ 9065, 10, -3 },
{ 90344, 10, -4 },
{ 1198, 10, -2 },
{ 37795, 10, -4 },
{ 136, 10, -1 },
{ 27651, 10, -4 },
{ 1348, 10, -2 },
{ 16444, 10, -4 },
{ 14921, 10, -4 },
{ 23556, 10, -4 },
{ 1479, 10, -2 },
{ 1541, 10, -2 },
{ 1479, 10, -2 }
},
y {
{ 28867, 10, -4 },
{ -18646, 10, -4 },
{ 36456, 10, -4 },
{ 13222, 10, -4 },
{ 21315, 10, -4 },
{ -10711, 10, -4 },
{ -18758, 10, -4 },
{ -36456, 10, -4 },
{ -227, 10, -3 },
{ 3651, 10, -4 },
{ 1331, 10, -3 },
{ 7127, 10, -4 },
{ 21796, 10, -4 },
{ -1438, 10, -4 },
{ -11333, 10, -4 },
{ 26796, 10, -4 },
{ 8222, 10, -4 },
{ 22969, 10, -4 },
{ 11354, 10, -4 },
{ 19208, 10, -4 },
{ -10098, 10, -4 },
{ -15559, 10, -4 },
{ -4513, 10, -4 },
{ 5618, 10, -4 },
{ -25484, 10, -4 },
{ -27392, 10, -4 },
{ -10098, 10, -4 },
{ 9844, 10, -4 },
{ -32304, 10, -4 },
{ -18758, 10, -4 },
{ 4108, 10, -4 },
{ -18758, 10, -4 },
{ 8334, 10, -4 },
{ -27418, 10, -4 },
{ 2599, 10, -4 },
{ -27418, 10, -4 },
{ -8367, 10, -4 },
{ -456, 10, -3 },
{ 13314, 10, -4 },
{ -6188, 10, -4 },
{ 21364, 10, -4 },
{ 28958, 10, -4 },
{ 24574, 10, -4 },
{ 25197, 10, -4 },
{ 17603, 10, -4 },
{ 13219, 10, -4 },
{ 22, 10, -4 },
{ -284, 10, -4 },
{ -9047, 10, -4 },
{ 34856, 10, -4 },
{ 539, 10, -4 },
{ 1234, 10, -4 },
{ -4728, 10, -4 },
{ 14923, 10, -4 },
{ 14228, 10, -4 },
{ -13904, 10, -4 },
{ -36839, 10, -4 },
{ -36533, 10, -4 },
{ -2777, 10, -3 },
{ -24128, 10, -4 },
{ -2068, 10, -4 },
{ -13389, 10, -4 },
{ 14511, 10, -4 },
{ -32788, 10, -4 },
{ 7677, 10, -4 },
{ -958, 10, -4 },
{ -248, 10, -3 },
{ -33618, 10, -4 },
{ -27418, 10, -4 },
{ -21218, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-up
},
aid1 {
9,
10,
11,
12,
13,
14,
15
},
aid2 {
37,
38,
18,
19,
1,
21,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 114, 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 2
},
{
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 8
},
{
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
000808014000480904120821000250000480000BA183CBEEF4EF8000000000000000C000060000
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,7R,8S)-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4
-enoyl]-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-1,3-dimethyl-b
icyclo[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,7R,8S)-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-
5-oxo-2-furanyl]-1,3-dimethyl-5-[(2E,4E)-1-oxohexa-2,4-dienyl]-7-[(E)-1-oxohex
-4-enyl]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,7R,8S)-5-[(2<
I>E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4-enoyl]-3-hydroxy-8-[(
2R)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-1,3-dimethylbicyclo[2.2.2]o
ctane-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,7R,8S)-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4
-enoyl]-3-hydroxy-8-[(2R)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-1,3-dimethyl
bicyclo[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,7R,8S)-8-[(2R)-2,4-dimethyl-3-oxidanyl-5-oxidany
lidene-furan-2-yl]-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4-enoyl]-1,3-dimeth
yl-3-oxidanyl-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,7R,8S)-5-[(2E,4E)-hexa-2,4-dienoyl]-7-[(E)-hex-4
-enoyl]-3-hydroxy-8-[(2R)-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/C28H34O8/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/h7-11,13,
18-21,31,35H,12,14H2,1-6H3/b9-7+,10-8+,13-11+/t18?,19-,20-,21-,26-,27+,28-/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XJDPXHUEJFRDFJ-LGFSFVDUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "498.22536804"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "498.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CCCC(=O)C1C(C2C(C(=O)C1(C(=O)C2(C)O)C)C(=O)C=CC=CC)C3(C
(=C(C(=O)O3)C)O)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/CCC(=O)[C@@H]1[C@H]([C@H]2C(C(=O)[C@@]1(C(=O)[C@@]2(
C)O)C)C(=O)/C=C/C=C/C)[C@@]3(C(=C(C(=O)O3)C)O)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 { 135, 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 "498.22536804"
}
},
count {
heavy-atom 36,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}