PC-Compounds ::= {
{
id {
id cid 2363
},
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
},
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,
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,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
20,
22,
22,
23,
23,
24,
25,
26,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
14,
16,
16,
20,
26,
21,
26,
19,
41,
24,
28,
25,
29,
27,
30,
10,
11,
16,
31,
12,
14,
32,
13,
17,
33,
15,
34,
35,
15,
18,
36,
37,
19,
22,
23,
20,
38,
21,
21,
25,
39,
24,
40,
27,
27,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
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,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 16,
below 31,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 12,
bottom 14,
below 32,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 13,
bottom 17,
below 33,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 63746, 10, -4 },
{ 77582, 10, -4 },
{ 40768, 10, -4 },
{ 26249, 10, -4 },
{ 25405, 10, -4 },
{ 77748, 10, -4 },
{ 95068, 10, -4 },
{ 95068, 10, -4 },
{ 60427, 10, -4 },
{ 51767, 10, -4 },
{ 60427, 10, -4 },
{ 43107, 10, -4 },
{ 51767, 10, -4 },
{ 53859, 10, -4 },
{ 43107, 10, -4 },
{ 67797, 10, -4 },
{ 69088, 10, -4 },
{ 51928, 10, -4 },
{ 34007, 10, -4 },
{ 42947, 10, -4 },
{ 33926, 10, -4 },
{ 77748, 10, -4 },
{ 69088, 10, -4 },
{ 77748, 10, -4 },
{ 86408, 10, -4 },
{ 30469, 10, -4 },
{ 86408, 10, -4 },
{ 86408, 10, -4 },
{ 95068, 10, -4 },
{ 103728, 10, -4 },
{ 66094, 10, -4 },
{ 46756, 10, -4 },
{ 60427, 10, -4 },
{ 40986, 10, -4 },
{ 37001, 10, -4 },
{ 53868, 10, -4 },
{ 47694, 10, -4 },
{ 57332, 10, -4 },
{ 77748, 10, -4 },
{ 63718, 10, -4 },
{ 2, 10, 0 },
{ 24573, 10, -4 },
{ 31756, 10, -4 },
{ 83308, 10, -4 },
{ 91777, 10, -4 },
{ 89508, 10, -4 },
{ 101268, 10, -4 },
{ 95068, 10, -4 },
{ 88868, 10, -4 },
{ 106828, 10, -4 },
{ 109098, 10, -4 },
{ 100628, 10, -4 }
},
y {
{ 30374, 10, -4 },
{ 19234, 10, -4 },
{ -2619, 10, -3 },
{ -17807, 10, -4 },
{ 4657, 10, -4 },
{ -25374, 10, -4 },
{ 4626, 10, -4 },
{ -15374, 10, -4 },
{ 14626, 10, -4 },
{ 19626, 10, -4 },
{ 4626, 10, -4 },
{ 14626, 10, -4 },
{ -374, 10, -4 },
{ 29344, 10, -4 },
{ 4626, 10, -4 },
{ 21296, 10, -4 },
{ -374, 10, -4 },
{ -10789, 10, -4 },
{ -443, 10, -4 },
{ -16067, 10, -4 },
{ -10859, 10, -4 },
{ 4626, 10, -4 },
{ -10374, 10, -4 },
{ -15374, 10, -4 },
{ -374, 10, -4 },
{ -27263, 10, -4 },
{ -10374, 10, -4 },
{ -30374, 10, -4 },
{ 14626, 10, -4 },
{ -10374, 10, -4 },
{ 12111, 10, -4 },
{ 23276, 10, -4 },
{ -1574, 10, -4 },
{ 20452, 10, -4 },
{ 13549, 10, -4 },
{ 35544, 10, -4 },
{ 30004, 10, -4 },
{ -13827, 10, -4 },
{ 10826, 10, -4 },
{ -13474, 10, -4 },
{ 1619, 10, -4 },
{ -29181, 10, -4 },
{ -33328, 10, -4 },
{ -35744, 10, -4 },
{ -33474, 10, -4 },
{ -25005, 10, -4 },
{ 14626, 10, -4 },
{ 20826, 10, -4 },
{ 14626, 10, -4 },
{ -15744, 10, -4 },
{ -7274, 10, -4 },
{ -5005, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
13,
13,
15,
17,
17,
18,
19,
20,
22,
23,
24,
25
},
aid2 {
16,
12,
17,
15,
18,
19,
22,
23,
20,
21,
21,
25,
24,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 629, 10, 0 }
},
{
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 4
},
{
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 '00000371E0783C000000000000000000000000000001224000003060
C0000000000048C14000001A00000800000D04A09803320E80000600880220D208000208002020
000088010688881D273286311AA2702325C0150FB8078AE8FC8EA000010800184000C000061000
308000000000000000'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 "4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-
5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-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 "4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-
5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one"
},
{
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 "4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a
,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-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 "4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-
5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-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 "4-oxidanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro
-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-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 "4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-
5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-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/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12
-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8
-9H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HLBPOYVRLSXWJJ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "414.13146766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H22O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC(=CC(=C1OC)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=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 { 927, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "414.13146766"
}
},
count {
heavy-atom 30,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}