PC-Compounds ::= {
{
id {
id cid 119205
},
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
},
element {
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,
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,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
25,
25,
25,
26,
26,
26
},
aid2 {
9,
12,
12,
19,
25,
20,
26,
23,
41,
24,
42,
8,
9,
10,
27,
11,
12,
28,
29,
30,
13,
31,
32,
14,
33,
34,
15,
16,
17,
18,
19,
35,
21,
36,
20,
37,
22,
38,
23,
24,
23,
39,
24,
40,
43,
44,
45,
46,
47,
48
},
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 11,
bottom 12,
below 28,
parity clockwise,
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
},
conformers {
{
x {
{ 65468, 10, -4 },
{ 48255, 10, -4 },
{ 89035, 10, -4 },
{ 2866, 10, -3 },
{ 103898, 10, -4 },
{ 45981, 10, -4 },
{ 63776, 10, -4 },
{ 54641, 10, -4 },
{ 70468, 10, -4 },
{ 65856, 10, -4 },
{ 45981, 10, -4 },
{ 55686, 10, -4 },
{ 75366, 10, -4 },
{ 45981, 10, -4 },
{ 77445, 10, -4 },
{ 82798, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 86956, 10, -4 },
{ 3732, 10, -3 },
{ 92308, 10, -4 },
{ 54641, 10, -4 },
{ 94387, 10, -4 },
{ 45981, 10, -4 },
{ 98546, 10, -4 },
{ 2, 10, 0 },
{ 58958, 10, -4 },
{ 49441, 10, -4 },
{ 74616, 10, -4 },
{ 75484, 10, -4 },
{ 59659, 10, -4 },
{ 64993, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 72838, 10, -4 },
{ 81509, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 96916, 10, -4 },
{ 6001, 10, -3 },
{ 108505, 10, -4 },
{ 5135, 10, -3 },
{ 9663, 10, -3 },
{ 104442, 10, -4 },
{ 100461, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 27756, 10, -4 },
{ 32368, 10, -4 },
{ -2386, 10, -3 },
{ -19268, 10, -4 },
{ -10478, 10, -4 },
{ -29268, 10, -4 },
{ 11664, 10, -4 },
{ 15732, 10, -4 },
{ 19096, 10, -4 },
{ 1883, 10, -4 },
{ 10732, 10, -4 },
{ 25677, 10, -4 },
{ -1207, 10, -4 },
{ 732, 10, -4 },
{ -10989, 10, -4 },
{ 5484, 10, -4 },
{ -4268, 10, -4 },
{ -4268, 10, -4 },
{ -14079, 10, -4 },
{ -14268, 10, -4 },
{ 2394, 10, -4 },
{ -14268, 10, -4 },
{ -7388, 10, -4 },
{ -19268, 10, -4 },
{ -26951, 10, -4 },
{ -14268, 10, -4 },
{ 7763, 10, -4 },
{ 19108, 10, -4 },
{ 14488, 10, -4 },
{ 2274, 10, -3 },
{ 1667, 10, -4 },
{ -4257, 10, -4 },
{ 16558, 10, -4 },
{ 9655, 10, -4 },
{ -15137, 10, -4 },
{ 11548, 10, -4 },
{ -1168, 10, -4 },
{ -1168, 10, -4 },
{ 6542, 10, -4 },
{ -17368, 10, -4 },
{ -6329, 10, -4 },
{ -32368, 10, -4 },
{ -32847, 10, -4 },
{ -28866, 10, -4 },
{ -21054, 10, -4 },
{ -8899, 10, -4 },
{ -11168, 10, -4 },
{ -19638, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
21,
22
},
aid2 {
10,
11,
15,
16,
17,
18,
19,
21,
20,
22,
23,
24,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 469, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07838000000000000000000000000000001200000003060
00000000000000014000001A00000800000D04A09802320E80000600880220D208000208002020
000888010688880D263286311A82702324C0110BB8078AC8F08EA0000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,4R)-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahy
drofuran-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2-oxola
none"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)m
ethyl]oxolan-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2
-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,4R)-3,4-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]oxolan
-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3R,4R)-3,4-divanillyltetrahydrofuran-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20
(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t
14-,15+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MATGKVZWFZHCLI-LSDHHAIUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.14163842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 852, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "358.14163842"
}
},
count {
heavy-atom 26,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}