PC-Compounds ::= {
{
id {
id cid 5322089
},
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
},
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,
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,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28
},
aid2 {
11,
13,
9,
36,
10,
37,
13,
15,
12,
38,
14,
39,
26,
49,
27,
50,
10,
11,
29,
12,
30,
14,
31,
13,
32,
33,
34,
35,
16,
17,
18,
40,
19,
41,
20,
42,
20,
43,
21,
22,
44,
23,
45,
24,
25,
27,
46,
26,
47,
28,
28,
48
},
order {
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,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 9,
above 2,
top 10,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 9,
bottom 12,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 9,
bottom 14,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 5,
top 13,
bottom 10,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 4,
bottom 12,
below 33,
parity clockwise,
type tetrahedral
},
planar {
left 21,
ltop 20,
lbottom 44,
right 22,
rtop 45,
rbottom 23,
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
},
conformers {
{
x {
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 2866, 10, -3 },
{ 48059, 10, -4 },
{ 3403, 10, -3 },
{ 5672, 10, -3 },
{ 5135, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 6538, 10, -3 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 7404, 10, -3 },
{ 54641, 10, -4 },
{ 827, 10, -2 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ -2405, 10, -3 },
{ -4405, 10, -3 },
{ -5405, 10, -3 },
{ -2405, 10, -3 },
{ -4405, 10, -3 },
{ -1405, 10, -3 },
{ 5095, 10, -3 },
{ 5095, 10, -3 },
{ -3905, 10, -3 },
{ -4405, 10, -3 },
{ -2905, 10, -3 },
{ -3905, 10, -3 },
{ -2905, 10, -3 },
{ -2405, 10, -3 },
{ -1405, 10, -3 },
{ -905, 10, -3 },
{ -905, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ 595, 10, -3 },
{ 1595, 10, -3 },
{ 2095, 10, -3 },
{ 3095, 10, -3 },
{ 3595, 10, -3 },
{ 3595, 10, -3 },
{ 4595, 10, -3 },
{ 4595, 10, -3 },
{ 5095, 10, -3 },
{ -3595, 10, -3 },
{ -4715, 10, -3 },
{ -2285, 10, -3 },
{ -3595, 10, -3 },
{ -2285, 10, -3 },
{ -22973, 10, -4 },
{ -29876, 10, -4 },
{ -4095, 10, -3 },
{ -5715, 10, -3 },
{ -4095, 10, -3 },
{ -1095, 10, -3 },
{ -1215, 10, -3 },
{ -1215, 10, -3 },
{ 405, 10, -3 },
{ 405, 10, -3 },
{ 1905, 10, -3 },
{ 1785, 10, -3 },
{ 3285, 10, -3 },
{ 3285, 10, -3 },
{ 5715, 10, -3 },
{ 5715, 10, -3 },
{ 5715, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
11,
12,
13,
15,
15,
16,
17,
18,
19,
23,
23,
24,
25,
26,
27
},
aid2 {
2,
3,
14,
5,
4,
16,
17,
18,
19,
20,
20,
24,
25,
27,
26,
28,
28
}
}
}
}
}
},
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 { 496, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
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 5
},
{
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 '00000371E0783C000000000000000000000000000000000000003460
80000000000000014000001A00000800000C14B09803300E800006008002204200000208002020
000888000608881D372286311AA27820A5C0150FB807C0E01C0E20000108000000004000021000
000000000000000000'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 "(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]ph
enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]
phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[4-[
(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,
5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]
phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[4-[(E)-2-[3,5-bis(oxidanyl)phenyl]ethe
nyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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 "(2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]ph
enoxy]-6-methylol-tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-
15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1+/t16-,17-,1
8+,19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RUOKEYJFAJITAG-CUYWLFDKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 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 "390.13146766"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H22O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@
@H]([C@H](O3)CO)O)O)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 { 14, 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 "390.13146766"
}
},
count {
heavy-atom 28,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 5
}
}
}