PC-Compounds ::= {
{
id {
id cid 54680510
},
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
},
element {
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,
5,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
17,
18,
18,
18,
19,
20,
21,
21,
21,
22,
23,
23,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
12,
50,
14,
24,
16,
19,
20,
53,
22,
57,
24,
10,
11,
14,
36,
11,
13,
16,
17,
12,
15,
37,
19,
38,
13,
18,
39,
40,
20,
21,
16,
22,
41,
42,
43,
44,
45,
46,
25,
23,
47,
48,
49,
26,
24,
27,
28,
51,
29,
52,
54,
55,
56,
30,
58,
31,
59,
32,
60,
33,
61,
34,
62,
35,
63,
64,
65,
66,
67,
68,
69
},
order {
single,
single,
single,
single,
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,
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 8,
above 10,
top 11,
bottom 14,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 11,
top 13,
bottom 16,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 15,
bottom 12,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 8,
top 19,
bottom 9,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 10,
bottom 13,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 8,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
planar {
left 15,
ltop 10,
lbottom 16,
right 22,
rtop 26,
rbottom 6,
parity opposite,
type planar
},
planar {
left 25,
ltop 19,
lbottom 51,
right 28,
rtop 58,
rbottom 30,
parity opposite,
type planar
},
planar {
left 26,
ltop 22,
lbottom 52,
right 29,
rtop 59,
rbottom 31,
parity opposite,
type planar
},
planar {
left 30,
ltop 28,
lbottom 60,
right 32,
rtop 62,
rbottom 34,
parity opposite,
type planar
},
planar {
left 31,
ltop 29,
lbottom 61,
right 33,
rtop 63,
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,
66,
67,
68,
69
},
conformers {
{
x {
{ 72062, 10, -4 },
{ 80021, 10, -4 },
{ 114149, 10, -4 },
{ 61829, 10, -4 },
{ 54212, 10, -4 },
{ 1179, 10, -2 },
{ 86116, 10, -4 },
{ 75184, 10, -4 },
{ 91499, 10, -4 },
{ 88911, 10, -4 },
{ 71764, 10, -4 },
{ 79133, 10, -4 },
{ 87793, 10, -4 },
{ 70958, 10, -4 },
{ 1029, 10, -2 },
{ 105489, 10, -4 },
{ 94087, 10, -4 },
{ 69474, 10, -4 },
{ 62701, 10, -4 },
{ 64138, 10, -4 },
{ 63644, 10, -4 },
{ 1079, 10, -2 },
{ 68986, 10, -4 },
{ 78802, 10, -4 },
{ 54509, 10, -4 },
{ 1029, 10, -2 },
{ 6476, 10, -3 },
{ 45446, 10, -4 },
{ 1079, 10, -2 },
{ 37255, 10, -4 },
{ 1029, 10, -2 },
{ 28192, 10, -4 },
{ 1079, 10, -2 },
{ 2, 10, 0 },
{ 1029, 10, -2 },
{ 81106, 10, -4 },
{ 86711, 10, -4 },
{ 72175, 10, -4 },
{ 9361, 10, -3 },
{ 85161, 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 },
{ 5505, 10, -3 },
{ 967, 10, -2 },
{ 50481, 10, -4 },
{ 59141, 10, -4 },
{ 6214, 10, -3 },
{ 70379, 10, -4 },
{ 121, 10, -1 },
{ 44906, 10, -4 },
{ 1141, 10, -2 },
{ 37795, 10, -4 },
{ 967, 10, -2 },
{ 27651, 10, -4 },
{ 1141, 10, -2 },
{ 16444, 10, -4 },
{ 14921, 10, -4 },
{ 23556, 10, -4 },
{ 97531, 10, -4 },
{ 998, 10, -2 },
{ 10827, 10, -3 }
},
y {
{ 38139, 10, -4 },
{ -6287, 10, -4 },
{ 22493, 10, -4 },
{ 30587, 10, -4 },
{ -8156, 10, -4 },
{ -826, 10, -4 },
{ -23033, 10, -4 },
{ 7002, 10, -4 },
{ 22581, 10, -4 },
{ 12922, 10, -4 },
{ 16399, 10, -4 },
{ 31068, 10, -4 },
{ 36068, 10, -4 },
{ -2061, 10, -4 },
{ 7834, 10, -4 },
{ 17493, 10, -4 },
{ 32241, 10, -4 },
{ 2848, 10, -3 },
{ 20625, 10, -4 },
{ -9375, 10, -4 },
{ 4759, 10, -4 },
{ -826, 10, -4 },
{ -18121, 10, -4 },
{ -16213, 10, -4 },
{ 14889, 10, -4 },
{ -9487, 10, -4 },
{ -27184, 10, -4 },
{ 19116, 10, -4 },
{ -18147, 10, -4 },
{ 1338, 10, -3 },
{ -26807, 10, -4 },
{ 17606, 10, -4 },
{ -35467, 10, -4 },
{ 1187, 10, -3 },
{ -44128, 10, -4 },
{ 905, 10, -4 },
{ 4712, 10, -4 },
{ 22585, 10, -4 },
{ 38213, 10, -4 },
{ 41681, 10, -4 },
{ 30636, 10, -4 },
{ 38229, 10, -4 },
{ 33845, 10, -4 },
{ 34468, 10, -4 },
{ 26875, 10, -4 },
{ 22491, 10, -4 },
{ 9293, 10, -4 },
{ 8987, 10, -4 },
{ 224, 10, -4 },
{ 44128, 10, -4 },
{ 8713, 10, -4 },
{ -9487, 10, -4 },
{ -13108, 10, -4 },
{ -24564, 10, -4 },
{ -32803, 10, -4 },
{ -29804, 10, -4 },
{ -6196, 10, -4 },
{ 25292, 10, -4 },
{ -18147, 10, -4 },
{ 7203, 10, -4 },
{ -26807, 10, -4 },
{ 23782, 10, -4 },
{ -35467, 10, -4 },
{ 16949, 10, -4 },
{ 8314, 10, -4 },
{ 6791, 10, -4 },
{ -41028, 10, -4 },
{ -49497, 10, -4 },
{ -47228, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
8,
9,
10,
11,
12,
14
},
aid2 {
36,
17,
37,
19,
1,
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 { 113, 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 7
},
{
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 '00000371F07838000000000000000000000000000001000000003060
C0000000000000000000001A00000800000F448080000208000006008802A0D208000000002020
0008080100004809041200210002500004C0000BB183CBECF4CF8000000000000000C000060000
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 "(5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-7
-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-2-bicycl
o[2.2.2]octanyl]-4-hydroxy-3,5-dimethyl-furan-2-one"
},
{
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 "(5S)-4-hydroxy-5-[(1S,2S,3R,4R,6Z,7R)-7-hydroxy-6-[(2E,4E)
-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-3-[(2E,4E)-1-oxohexa-2,4-di
enyl]-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-2-furanone"
},
{
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 "(5S)-5-[(1S,2S,3R,4R,6<
I>Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-7-hydroxy-6-[(2<
I>E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-2-bicyclo
[2.2.2]octanyl]-4-hydroxy-3,5-dimethylfuran-2-one"
},
{
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 "(5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-7
-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-2-bicycl
o[2.2.2]octanyl]-4-hydroxy-3,5-dimethylfuran-2-one"
},
{
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 "(5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-4
,7-dimethyl-7-oxidanyl-6-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]-5-oxidanylid
ene-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-4-oxidanyl-furan-2-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 "(5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-7
-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-5-keto-4,7-dimethyl-2-bicyc
lo[2.2.2]octanyl]-4-hydroxy-3,5-dimethyl-furan-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H34O7/c1-7-9-11-13-17(29)19-21-22(28(6)23(31)1
6(3)25(33)35-28)20(18(30)14-12-10-8-2)26(4,24(19)32)15-27(21,5)34/h7-14,20-22,
29,31,34H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,19-17-/t20-,21-,22-,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 "WMQXRADHKMCNLK-SDGZPVPKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "482.23045342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H34O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "482.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(CC2(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]([C@H]2/C(=C(\C=C\C=C\C)/O)/C(=
O)[C@@]1(C[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 { 121, 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 "482.23045342"
}
},
count {
heavy-atom 35,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 5,
bond-chiral-def 5,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}