PC-Compounds ::= {
{
id {
id cid 65238
},
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,
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25,
26,
27,
28,
29,
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31,
32,
33,
34,
35,
36,
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41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
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54,
55,
56,
57,
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61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
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25,
25,
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26,
27,
27,
27,
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29,
29,
30,
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39,
40,
40,
41,
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42,
42,
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43,
44,
44,
45,
45,
46,
46,
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47,
48,
48,
49,
49,
50,
50,
51,
52,
53,
54,
55,
56,
57,
57,
58,
58,
61,
62,
65,
66
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aid2 {
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31,
27,
33,
28,
34,
29,
35,
31,
36,
32,
39,
33,
34,
35,
36,
39,
51,
85,
52,
86,
53,
87,
54,
88,
55,
89,
56,
90,
59,
91,
60,
92,
61,
93,
62,
94,
63,
95,
64,
96,
65,
97,
66,
98,
67,
99,
28,
29,
68,
30,
69,
31,
70,
32,
71,
72,
73,
74,
37,
38,
40,
41,
43,
44,
45,
46,
42,
47,
48,
49,
50,
57,
58,
52,
75,
51,
76,
54,
77,
53,
78,
56,
79,
55,
80,
62,
81,
61,
82,
59,
59,
60,
60,
63,
63,
66,
83,
65,
84,
64,
64,
67,
67
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
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,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double
}
},
stereo {
tetrahedral {
center 27,
above 2,
top 28,
bottom 29,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 27,
bottom 30,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 31,
bottom 27,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 28,
bottom 32,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 5,
bottom 29,
below 72,
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,
49,
50,
51,
52,
53,
54,
55,
56,
57,
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60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
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{ 111972, 10, -4 },
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{ 137953, 10, -4 },
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{ 3732, 10, -3 },
{ 54641, 10, -4 }
},
y {
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{ -1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
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{ -2, 10, 0 },
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{ 5, 10, 0 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
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{ -5, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 35, 10, -1 },
{ 2, 10, 0 },
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{ -5, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
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{ -2, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
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{ 5, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ -131, 10, -2 },
{ -112, 10, -2 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ 19, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -369, 10, -2 },
{ -369, 10, -2 },
{ 12, 10, -2 },
{ -231, 10, -2 },
{ 12, 10, -2 },
{ -231, 10, -2 },
{ 381, 10, -2 },
{ 138, 10, -2 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ -612, 10, -2 },
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{ 12, 10, -2 },
{ -381, 10, -2 },
{ -81, 10, -2 },
{ -681, 10, -2 },
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{ 231, 10, -2 },
{ 531, 10, -2 },
{ -219, 10, -2 },
{ 462, 10, -2 },
{ 612, 10, -2 },
{ 519, 10, -2 },
{ 681, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
27,
28,
29,
30,
31,
37,
37,
38,
38,
40,
40,
41,
41,
42,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
61,
62,
65,
66
},
aid2 {
2,
3,
4,
32,
5,
43,
44,
45,
46,
47,
48,
49,
50,
57,
58,
52,
51,
54,
53,
56,
55,
62,
61,
59,
59,
60,
60,
63,
63,
66,
65,
64,
64,
67,
67
}
}
}
}
}
},
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 { 168, 10, 1 }
},
{
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 26
},
{
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 15
},
{
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 16
},
{
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 '00000371F07C3E000000000000000000000000000000000000003460
C1830000000000015400001A00000800000C14B09803300E80000600880220D208000200002420
000088010688C819273282351AA2710125C0150FB987CAEC3CCE20000108000040004000021000
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 "[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoy
l)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate"
},
{
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 "3,4,5-trihydroxybenzoic acid
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxa
nyl]methyl ester"
},
{
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 "[(2R,3R,4S,5R,6S)-3,4,5
,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl
3,4,5-trihydroxybenzoate"
},
{
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 "[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoy
l)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate"
},
{
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 "[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4,5-tris(oxidanyl)ph
enyl]carbonyloxy]oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate"
},
{
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 "3,4,5-trihydroxybenzoic acid
[(2R,3R,4S,5R,6S)-3,4,5,6-tetragalloyloxytetrahydropyran-2-yl]methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-1
1-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(4
7)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32
(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QJYNZEYHSMRWBK-NIKIMHBISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "940.11818112"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C41H32O26"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "940.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=
C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(
C(=C6)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=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H
](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C
5)O)O)O)OC(=O)C6=CC(=C(C(=C6)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 { 444, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "940.11818112"
}
},
count {
heavy-atom 67,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}