PC-Compounds ::= {
{
id {
id cid 70673577
},
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,
70
},
element {
o,
o,
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
22,
24,
24,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39
},
aid2 {
18,
19,
19,
21,
15,
48,
16,
49,
17,
50,
20,
53,
22,
25,
23,
56,
24,
57,
25,
26,
58,
33,
68,
34,
69,
40,
70,
16,
17,
41,
18,
42,
19,
43,
20,
44,
45,
46,
47,
23,
25,
23,
24,
51,
26,
52,
54,
55,
29,
31,
32,
30,
35,
36,
30,
59,
60,
34,
61,
33,
62,
37,
37,
38,
63,
39,
64,
65,
40,
66,
40,
67
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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 15,
above 3,
top 16,
bottom 17,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 18,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 19,
bottom 15,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 16,
bottom 20,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 2,
bottom 17,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 23,
bottom 24,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 26,
bottom 22,
below 52,
parity counterclockwise,
type tetrahedral
},
planar {
left 29,
ltop 27,
lbottom 59,
right 30,
rtop 60,
rbottom 28,
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,
70
},
conformers {
{
x {
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 9136, 10, -3 },
{ 7404, 10, -3 },
{ 108681, 10, -4 },
{ 6538, 10, -3 },
{ 103681, 10, -4 },
{ 126282, 10, -4 },
{ 129504, 10, -4 },
{ 9108, 10, -3 },
{ 121369, 10, -4 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 25981, 10, -4 },
{ 9136, 10, -3 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 7404, 10, -3 },
{ 108681, 10, -4 },
{ 113681, 10, -4 },
{ 116771, 10, -4 },
{ 119559, 10, -4 },
{ 100591, 10, -4 },
{ 115491, 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 },
{ 85991, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 78025, 10, -4 },
{ 70055, 10, -4 },
{ 85991, 10, -4 },
{ 7404, 10, -3 },
{ 108681, 10, -4 },
{ 109822, 10, -4 },
{ 123203, 10, -4 },
{ 6001, 10, -3 },
{ 111185, 10, -4 },
{ 110351, 10, -4 },
{ 130889, 10, -4 },
{ 133148, 10, -4 },
{ 118848, 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 {
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 281, 10, -2 },
{ 58488, 10, -4 },
{ 45888, 10, -4 },
{ 65533, 10, -4 },
{ 45888, 10, -4 },
{ 83804, 10, -4 },
{ 8784, 10, -4 },
{ 8784, 10, -4 },
{ 83784, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 58488, 10, -4 },
{ 48978, 10, -4 },
{ 66579, 10, -4 },
{ 48978, 10, -4 },
{ 75714, 10, -4 },
{ 28784, 10, -4 },
{ 53784, 10, -4 },
{ 38784, 10, -4 },
{ 43784, 10, -4 },
{ 23784, 10, -4 },
{ 23784, 10, -4 },
{ 13784, 10, -4 },
{ 13784, 10, -4 },
{ 58784, 10, -4 },
{ 58784, 10, -4 },
{ 8784, 10, -4 },
{ 68784, 10, -4 },
{ 68784, 10, -4 },
{ 73784, 10, -4 },
{ 1, 10, 0 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 3785, 10, -3 },
{ 3785, 10, -3 },
{ 0, 10, 0 },
{ 69, 10, -2 },
{ 69, 10, -2 },
{ 66062, 10, -4 },
{ 71594, 10, -4 },
{ 312, 10, -2 },
{ 80174, 10, -4 },
{ 72247, 10, -4 },
{ 50036, 10, -4 },
{ 70549, 10, -4 },
{ 89468, 10, -4 },
{ 41884, 10, -4 },
{ 40684, 10, -4 },
{ 26884, 10, -4 },
{ 26884, 10, -4 },
{ 55684, 10, -4 },
{ 55684, 10, -4 },
{ 2584, 10, -4 },
{ 71884, 10, -4 },
{ 71884, 10, -4 },
{ 2584, 10, -4 },
{ 2584, 10, -4 },
{ 86884, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
18,
19,
22,
24,
27,
27,
28,
28,
31,
32,
33,
34,
35,
36,
38,
39
},
aid2 {
3,
4,
5,
20,
2,
51,
9,
31,
32,
35,
36,
34,
33,
37,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 724, 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 14
},
{
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 10
},
{
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 7
},
{
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 '00000371E0783C000000000000000000000000000001000000003460
80000000000000014000001A00000800000C14B09803300E80000600880220D208020208002020
000888004608C8193722823116A2700025C0150FB907C0E01C0E20000108000000004000021000
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)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S
,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2H-furan-5-one
;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)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[[(2S,3R,4S,5
S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2H-furan-5-one;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)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4
-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydr
oxymethyl)oxan-2-yl]oxy-2H-furan-5-one;5-[(E)-2-(4-hydroxyphenyl
)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)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S
,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one;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)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-4-[(2S,3R,4S,5S,6R)-6
-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-2H-furan-5-one;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 "(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(2S,3R,4S,5S
,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2H-furan-5-one;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.C12H18O11/c15-12-5-3-10(4-6-12)1-2-11-7-
13(16)9-14(17)8-11;13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)
21-12/h1-9,15-17H;3-7,9,12-19H,1-2H2/b2-1+;/t;3-,4+,5+,6-,7+,9+,12-/m.0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VBPFPNHWOHHPHY-RASZPAIGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.16355563"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H30O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "566.5"
},
{
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.C(C1C(C(C(C(O1)OC2=C(C(
OC2=O)C(CO)O)O)O)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.C([C@@H]1[C@H]([C@@H]
([C@H]([C@@H](O1)OC2=C([C@H](OC2=O)[C@H](CO)O)O)O)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 { 247, 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 "566.16355563"
}
},
count {
heavy-atom 40,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}