PC-Compounds ::= {
{
id {
id cid 54741876
},
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,
16,
18,
18,
18,
19,
20,
20,
20,
21,
22,
22,
22,
23,
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 {
14,
25,
13,
49,
15,
17,
19,
21,
51,
23,
56,
25,
10,
12,
14,
37,
13,
16,
38,
12,
15,
17,
18,
19,
39,
15,
20,
21,
22,
17,
23,
40,
41,
42,
26,
43,
44,
45,
24,
46,
47,
48,
27,
25,
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 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 13,
bottom 16,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 15,
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 2,
top 10,
bottom 15,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 9,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
planar {
left 16,
ltop 10,
lbottom 17,
right 23,
rtop 7,
rbottom 27,
parity any,
type planar
},
planar {
left 26,
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 {
{ 37431, 10, -4 },
{ 78577, 10, -4 },
{ 55775, 10, -4 },
{ 91613, 10, -4 },
{ 44709, 10, -4 },
{ 44794, 10, -4 },
{ 97862, 10, -4 },
{ 2, 10, 0 },
{ 55477, 10, -4 },
{ 75212, 10, -4 },
{ 72624, 10, -4 },
{ 58897, 10, -4 },
{ 71506, 10, -4 },
{ 45817, 10, -4 },
{ 62846, 10, -4 },
{ 89202, 10, -4 },
{ 86613, 10, -4 },
{ 70036, 10, -4 },
{ 54671, 10, -4 },
{ 68918, 10, -4 },
{ 43229, 10, -4 },
{ 51264, 10, -4 },
{ 97862, 10, -4 },
{ 33243, 10, -4 },
{ 29659, 10, -4 },
{ 60406, 10, -4 },
{ 106522, 10, -4 },
{ 27796, 10, -4 },
{ 5618, 10, -3 },
{ 115182, 10, -4 },
{ 61916, 10, -4 },
{ 123843, 10, -4 },
{ 5769, 10, -3 },
{ 132503, 10, -4 },
{ 63426, 10, -4 },
{ 141163, 10, -4 },
{ 53106, 10, -4 },
{ 75072, 10, -4 },
{ 63217, 10, -4 },
{ 64047, 10, -4 },
{ 68431, 10, -4 },
{ 76024, 10, -4 },
{ 74907, 10, -4 },
{ 67313, 10, -4 },
{ 62929, 10, -4 },
{ 46064, 10, -4 },
{ 5464, 10, -3 },
{ 56463, 10, -4 },
{ 76973, 10, -4 },
{ 66583, 10, -4 },
{ 39975, 10, -4 },
{ 106522, 10, -4 },
{ 32996, 10, -4 },
{ 2442, 10, -3 },
{ 22597, 10, -4 },
{ 103231, 10, -4 },
{ 50004, 10, -4 },
{ 115182, 10, -4 },
{ 68092, 10, -4 },
{ 123843, 10, -4 },
{ 51514, 10, -4 },
{ 132503, 10, -4 },
{ 58347, 10, -4 },
{ 66982, 10, -4 },
{ 68504, 10, -4 },
{ 138063, 10, -4 },
{ 146532, 10, -4 },
{ 144263, 10, -4 }
},
y {
{ 6181, 10, -4 },
{ 40956, 10, -4 },
{ 35956, 10, -4 },
{ -3009, 10, -4 },
{ -5116, 10, -4 },
{ 31164, 10, -4 },
{ 3031, 10, -3 },
{ 9886, 10, -4 },
{ 14216, 10, -4 },
{ 20398, 10, -4 },
{ 10739, 10, -4 },
{ 4819, 10, -4 },
{ 33885, 10, -4 },
{ 11628, 10, -4 },
{ 28885, 10, -4 },
{ 1531, 10, -3 },
{ 5651, 10, -4 },
{ 108, 10, -3 },
{ -4244, 10, -4 },
{ 43544, 10, -4 },
{ 21287, 10, -4 },
{ 3241, 10, -4 },
{ 2031, 10, -3 },
{ 2181, 10, -3 },
{ 12475, 10, -4 },
{ -12436, 10, -4 },
{ 1531, 10, -3 },
{ 30197, 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 },
{ 22379, 10, -4 },
{ 142, 10, -2 },
{ 372, 10, -4 },
{ 2685, 10, -4 },
{ -4909, 10, -4 },
{ -525, 10, -4 },
{ 45149, 10, -4 },
{ 49533, 10, -4 },
{ 4194, 10, -3 },
{ -135, 10, -4 },
{ -1959, 10, -4 },
{ 6618, 10, -4 },
{ 46945, 10, -4 },
{ -11895, 10, -4 },
{ 35066, 10, -4 },
{ 911, 10, -3 },
{ 33574, 10, -4 },
{ 35397, 10, -4 },
{ 2682, 10, -3 },
{ 3341, 10, -3 },
{ -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 {
wedge-down,
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
crossed
},
aid1 {
9,
10,
11,
12,
13,
14,
16
},
aid2 {
37,
16,
18,
19,
2,
22,
23
}
}
}
}
}
},
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 { 121, 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
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,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2
S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylid
ene]-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,7R,8S)-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-o
xo-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,3S,7R,8S)-7-[(2E,4<
I>E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-o
xofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dime
thylbicyclo[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,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2
S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienyl
idene]-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,7R,8S)-8-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidanylid
ene-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,3S,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5-[(2
E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(2S)-3-hydroxy-5-keto-2,4-dimethyl-2-f
uryl]-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/c1-7-9-11-13-16(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/h7-14,19-
21,29,31,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16?/t19-,20?,21-,26-,27+,28+/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "POOKHYNGUAZJAE-ZZTVHBPNSA-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)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)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/C=C/C(=O)[C@@H]1[C@H](C2C(=C(/C=C/C=C/C)O)C(=O)[C@@]
1(C(=O)[C@@]2(C)O)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 { 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 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 5,
bond-chiral-def 4,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}