PC-Compounds ::= {
{
id {
id cid 54684468
},
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,
14,
14,
16,
16,
18,
19,
19,
19,
20,
21,
21,
21,
22,
23,
23,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
14,
24,
13,
46,
15,
17,
18,
20,
48,
22,
53,
24,
10,
12,
14,
18,
15,
17,
36,
12,
13,
16,
37,
38,
39,
15,
19,
20,
21,
17,
22,
25,
40,
41,
42,
23,
43,
44,
45,
27,
24,
26,
28,
47,
49,
50,
51,
29,
52,
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,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 15,
bottom 17,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 16,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 15,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 9,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
planar {
left 16,
ltop 11,
lbottom 17,
right 22,
rtop 27,
rbottom 7,
parity opposite,
type planar
},
planar {
left 25,
ltop 18,
lbottom 47,
right 28,
rtop 54,
rbottom 30,
parity opposite,
type planar
},
planar {
left 27,
ltop 22,
lbottom 52,
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 {
{ 80423, 10, -4 },
{ 50963, 10, -4 },
{ 46671, 10, -4 },
{ 98119, 10, -4 },
{ 64444, 10, -4 },
{ 85866, 10, -4 },
{ 101871, 10, -4 },
{ 96158, 10, -4 },
{ 71764, 10, -4 },
{ 7547, 10, -3 },
{ 72882, 10, -4 },
{ 63104, 10, -4 },
{ 59154, 10, -4 },
{ 775, 10, -2 },
{ 55734, 10, -4 },
{ 86871, 10, -4 },
{ 89459, 10, -4 },
{ 63572, 10, -4 },
{ 60026, 10, -4 },
{ 85691, 10, -4 },
{ 72053, 10, -4 },
{ 91871, 10, -4 },
{ 93677, 10, -4 },
{ 90422, 10, -4 },
{ 54509, 10, -4 },
{ 10324, 10, -3 },
{ 86871, 10, -4 },
{ 46318, 10, -4 },
{ 91871, 10, -4 },
{ 37255, 10, -4 },
{ 86871, 10, -4 },
{ 29063, 10, -4 },
{ 91871, 10, -4 },
{ 2, 10, 0 },
{ 86871, 10, -4 },
{ 75329, 10, -4 },
{ 70682, 10, -4 },
{ 60056, 10, -4 },
{ 57675, 10, -4 },
{ 5385, 10, -3 },
{ 60566, 10, -4 },
{ 66202, 10, -4 },
{ 77253, 10, -4 },
{ 68676, 10, -4 },
{ 66853, 10, -4 },
{ 45344, 10, -4 },
{ 53969, 10, -4 },
{ 91288, 10, -4 },
{ 101428, 10, -4 },
{ 10917, 10, -3 },
{ 105053, 10, -4 },
{ 80671, 10, -4 },
{ 104971, 10, -4 },
{ 46858, 10, -4 },
{ 98071, 10, -4 },
{ 36714, 10, -4 },
{ 80671, 10, -4 },
{ 29603, 10, -4 },
{ 98071, 10, -4 },
{ 1738, 10, -3 },
{ 14381, 10, -4 },
{ 2262, 10, -3 },
{ 81502, 10, -4 },
{ 83771, 10, -4 },
{ 9224, 10, -3 }
},
y {
{ 44792, 10, -4 },
{ -7764, 10, -4 },
{ 11595, 10, -4 },
{ 13463, 10, -4 },
{ 42735, 10, -4 },
{ 19495, 10, -4 },
{ -9857, 10, -4 },
{ 53158, 10, -4 },
{ 27037, 10, -4 },
{ 13551, 10, -4 },
{ 3892, 10, -4 },
{ 22037, 10, -4 },
{ -2028, 10, -4 },
{ 35229, 10, -4 },
{ 7368, 10, -4 },
{ -1196, 10, -4 },
{ 8463, 10, -4 },
{ 32773, 10, -4 },
{ -1199, 10, -3 },
{ 29493, 10, -4 },
{ 43616, 10, -4 },
{ -9857, 10, -4 },
{ 35511, 10, -4 },
{ 44966, 10, -4 },
{ 28547, 10, -4 },
{ 32588, 10, -4 },
{ -18517, 10, -4 },
{ 34283, 10, -4 },
{ -27177, 10, -4 },
{ 30056, 10, -4 },
{ -35838, 10, -4 },
{ 35792, 10, -4 },
{ -44498, 10, -4 },
{ 31566, 10, -4 },
{ -53158, 10, -4 },
{ 7353, 10, -4 },
{ -4319, 10, -4 },
{ 27437, 10, -4 },
{ 19043, 10, -4 },
{ -12531, 10, -4 },
{ -18167, 10, -4 },
{ -1145, 10, -3 },
{ 46992, 10, -4 },
{ 48815, 10, -4 },
{ 40239, 10, -4 },
{ -5144, 10, -4 },
{ 22371, 10, -4 },
{ 16489, 10, -4 },
{ 26658, 10, -4 },
{ 30775, 10, -4 },
{ 38517, 10, -4 },
{ -18517, 10, -4 },
{ -15226, 10, -4 },
{ 40459, 10, -4 },
{ -27177, 10, -4 },
{ 2388, 10, -3 },
{ -35838, 10, -4 },
{ 41969, 10, -4 },
{ -44498, 10, -4 },
{ 37185, 10, -4 },
{ 28946, 10, -4 },
{ 25947, 10, -4 },
{ -50058, 10, -4 },
{ -58527, 10, -4 },
{ -56258, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
9,
10,
11,
13,
14
},
aid2 {
18,
17,
37,
2,
21
}
}
}
}
}
},
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 { 118, 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
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 "(3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7-[(2
S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylid
ene]-3-methyl-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 "(3R,4S,5Z,7S)-3-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-o
xo-2-furanyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3-methyl-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 "(3R,4S,5Z,7S)-7-[(2E,4<
I>E)-hexa-2,4-dienoyl]-3-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl-5-o
xofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3-methyl
bicyclo[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 "(3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7-[(2
S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienyl
idene]-3-methylbicyclo[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 "(3R,4S,5Z,7S)-7-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidanylid
ene-furan-2-yl]-7-[(2E,4E)-hexa-2,4-dienoyl]-3-methyl-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 "(3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5-[(2
E,4E)-1-hydroxyhexa-2,4-dienylidene]-7-[(2S)-3-hydroxy-5-keto-2,4-dimethyl-2-f
uryl]-3-methyl-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/c1-6-8-10-12-17(28)19-16-14-27(18(29)13-
11-9-7-2,20(21(19)30)23(32)25(16,4)34)26(5)22(31)15(3)24(33)35-26/h6-13,16,20,
28,31,34H,14H2,1-5H3/b8-6+,9-7+,12-10+,13-11+,19-17-/t16-,20?,25+,26+,27-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TXXBGEMJBIMOSU-FQQGFQQRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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(=C1C2CC(C(C1=O)C(=O)C2(C)O)(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(=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 "482.19406791"
}
},
count {
heavy-atom 35,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}