PC-Compounds ::= {
{
id {
id cid 70673576
},
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
},
element {
o,
o,
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,
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,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35
},
aid2 {
13,
15,
11,
44,
12,
45,
15,
17,
14,
46,
16,
47,
22,
52,
29,
62,
30,
63,
36,
64,
12,
13,
37,
14,
38,
16,
39,
15,
40,
41,
42,
43,
18,
19,
20,
48,
21,
49,
22,
50,
22,
51,
25,
27,
28,
26,
31,
32,
26,
53,
54,
30,
55,
29,
56,
33,
33,
34,
57,
35,
58,
59,
36,
60,
36,
61
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 12,
bottom 13,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 11,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 16,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 5,
top 15,
bottom 12,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 4,
bottom 14,
below 41,
parity clockwise,
type tetrahedral
},
planar {
left 25,
ltop 23,
lbottom 53,
right 26,
rtop 54,
rbottom 24,
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
},
conformers {
{
x {
{ 83437, 10, -4 },
{ 66116, 10, -4 },
{ 83437, 10, -4 },
{ 100757, 10, -4 },
{ 100757, 10, -4 },
{ 66116, 10, -4 },
{ 100757, 10, -4 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 74776, 10, -4 },
{ 83437, 10, -4 },
{ 74776, 10, -4 },
{ 92097, 10, -4 },
{ 92097, 10, -4 },
{ 66116, 10, -4 },
{ 100757, 10, -4 },
{ 109417, 10, -4 },
{ 92097, 10, -4 },
{ 109417, 10, -4 },
{ 92097, 10, -4 },
{ 100757, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 25981, 10, -4 },
{ 25981, 10, -4 },
{ 866, 10, -3 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 34641, 10, -4 },
{ 25981, 10, -4 },
{ 74776, 10, -4 },
{ 78067, 10, -4 },
{ 74776, 10, -4 },
{ 92097, 10, -4 },
{ 92097, 10, -4 },
{ 6001, 10, -3 },
{ 63996, 10, -4 },
{ 60747, 10, -4 },
{ 78067, 10, -4 },
{ 106127, 10, -4 },
{ 60747, 10, -4 },
{ 114787, 10, -4 },
{ 86728, 10, -4 },
{ 114787, 10, -4 },
{ 86728, 10, -4 },
{ 106127, 10, -4 },
{ 11951, 10, -4 },
{ 3135, 10, -3 },
{ 3291, 10, -4 },
{ 3135, 10, -3 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 1732, 10, -3 },
{ 11951, 10, -4 },
{ 4001, 10, -3 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 3135, 10, -3 }
},
y {
{ 3715, 10, -3 },
{ 1715, 10, -3 },
{ 715, 10, -3 },
{ 3715, 10, -3 },
{ 1715, 10, -3 },
{ 4715, 10, -3 },
{ 7715, 10, -3 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 812, 10, -2 },
{ 2215, 10, -3 },
{ 1715, 10, -3 },
{ 3215, 10, -3 },
{ 2215, 10, -3 },
{ 3215, 10, -3 },
{ 3715, 10, -3 },
{ 4715, 10, -3 },
{ 5215, 10, -3 },
{ 5215, 10, -3 },
{ 6215, 10, -3 },
{ 6215, 10, -3 },
{ 6715, 10, -3 },
{ 262, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 62, 10, -2 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 712, 10, -2 },
{ 1595, 10, -3 },
{ 1405, 10, -3 },
{ 3835, 10, -3 },
{ 1595, 10, -3 },
{ 3835, 10, -3 },
{ 38227, 10, -4 },
{ 31324, 10, -4 },
{ 2025, 10, -3 },
{ 405, 10, -3 },
{ 2025, 10, -3 },
{ 5025, 10, -3 },
{ 4905, 10, -3 },
{ 4905, 10, -3 },
{ 6525, 10, -3 },
{ 6525, 10, -3 },
{ 8025, 10, -3 },
{ 393, 10, -2 },
{ 381, 10, -2 },
{ 243, 10, -2 },
{ 243, 10, -2 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ 0, 10, 0 },
{ 693, 10, -2 },
{ 693, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 843, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
17,
17,
18,
19,
20,
21,
23,
23,
24,
24,
27,
28,
29,
30,
31,
32,
34,
35
},
aid2 {
2,
3,
16,
5,
4,
18,
19,
20,
21,
22,
22,
27,
28,
31,
32,
30,
29,
33,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 525, 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 10
},
{
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 8
},
{
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 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 "2021.05.07"
},
value binary '00000371E0783C000000000000000000000000000000000000003460
C1000000000000015000001A00000800000C14B09803300E800006008002204200000208002020
000888000608881D372286311AA27820A5C0150FB807C0E01C0E21000108000000004200021000
000000000000000000'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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)tet
rahydropyran-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol"
},
{
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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxa
ne-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
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 "(2R,3S,4S,5R,6S)-2-(hyd
roxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol;5-[(E)-2-(4-hydroxyph
enyl)ethenyl]benzene-1,3-diol"
},
{
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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxa
ne-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
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 "(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-oxidanylphenoxy)ox
ane-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol"
},
{
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 "(2S,3R,4S,5S,6R)-2-(4-hydroxyphenoxy)-6-methylol-tetrahydr
opyran-3,4,5-triol;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C14H12O3.C12H16O7/c15-12-5-3-10(4-6-12)1-2-11-7-1
3(16)9-14(17)8-11;13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-9,15-
17H;1-4,8-17H,5H2/b2-1+;/t;8-,9-,10+,11-,12-/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 "ZOBQSVLKQPPFIC-HPJFCKGWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.16824709"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C1=CC(=CC=C1O)OC2C(C(C(
C(O2)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C1=CC(=CC=C1O)O[C@H]2
[C@@H]([C@H]([C@@H]([C@H](O2)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 "2021.05.07"
},
value fval { 18, 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 "500.16824709"
}
},
count {
heavy-atom 36,
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 2,
tautomers -1
}
}
}