PC-Compounds ::= {
{
id {
id cid 16129778
},
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,
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,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174
},
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,
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,
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,
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,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
50,
51,
52,
52,
53,
54,
55,
56,
57,
57,
58,
58,
59,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
72,
73,
74,
75,
76,
77,
77,
78,
78,
81,
82,
85,
86,
88,
89,
90,
91,
92,
92,
93,
93,
94,
95,
95,
96,
96,
97,
97,
98,
98,
99,
99,
100,
100,
101,
101,
102,
102,
103,
103,
104,
104,
105,
105,
106,
107,
108,
109,
110,
111,
112,
112,
113,
113,
116,
117,
120,
121
},
aid2 {
50,
51,
47,
53,
48,
54,
49,
55,
51,
56,
52,
60,
53,
54,
55,
56,
60,
71,
88,
72,
89,
75,
90,
73,
140,
74,
141,
76,
142,
81,
91,
79,
143,
80,
144,
82,
145,
83,
146,
84,
147,
85,
94,
86,
148,
87,
149,
88,
89,
90,
91,
94,
106,
160,
107,
161,
108,
162,
109,
163,
110,
164,
111,
165,
114,
166,
115,
167,
116,
168,
117,
169,
118,
170,
119,
171,
120,
172,
121,
173,
122,
174,
48,
49,
123,
50,
124,
51,
125,
52,
126,
127,
128,
129,
57,
58,
59,
61,
63,
65,
64,
66,
67,
68,
62,
69,
70,
77,
78,
71,
130,
72,
131,
73,
132,
74,
133,
75,
134,
76,
135,
81,
136,
82,
137,
79,
80,
79,
80,
83,
83,
85,
138,
86,
139,
84,
84,
87,
87,
92,
93,
95,
96,
98,
99,
100,
101,
97,
102,
103,
104,
105,
112,
113,
107,
150,
106,
151,
109,
152,
108,
153,
111,
154,
110,
155,
117,
156,
116,
157,
114,
114,
115,
115,
118,
118,
121,
158,
120,
159,
119,
119,
122,
122
},
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,
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,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
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 47,
above 2,
top 48,
bottom 49,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 3,
top 47,
bottom 50,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 4,
top 51,
bottom 47,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 1,
top 48,
bottom 52,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 1,
top 5,
bottom 49,
below 127,
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,
58,
59,
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,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174
},
conformers {
{
x {
{ 129292, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 146613, 10, -4 },
{ 146613, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 155273, 10, -4 },
{ 137953, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 172594, 10, -4 },
{ 137953, 10, -4 },
{ 85991, 10, -4 },
{ 189914, 10, -4 },
{ 181254, 10, -4 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 163933, 10, -4 },
{ 189914, 10, -4 },
{ 181254, 10, -4 },
{ 120632, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 6001, 10, -3 },
{ 189914, 10, -4 },
{ 189914, 10, -4 },
{ 111972, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 198574, 10, -4 },
{ 163933, 10, -4 },
{ 68671, 10, -4 },
{ 25369, 10, -4 },
{ 224555, 10, -4 },
{ 207235, 10, -4 },
{ 181254, 10, -4 },
{ 224555, 10, -4 },
{ 155273, 10, -4 },
{ 137953, 10, -4 },
{ 155273, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 120632, 10, -4 },
{ 137953, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 155273, 10, -4 },
{ 146613, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 163933, 10, -4 },
{ 103312, 10, -4 },
{ 155273, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 163933, 10, -4 },
{ 172594, 10, -4 },
{ 163933, 10, -4 },
{ 155273, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 129292, 10, -4 },
{ 85991, 10, -4 },
{ 172594, 10, -4 },
{ 181254, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 77331, 10, -4 },
{ 172594, 10, -4 },
{ 163933, 10, -4 },
{ 181254, 10, -4 },
{ 172594, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 6001, 10, -3 },
{ 181254, 10, -4 },
{ 189914, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 120632, 10, -4 },
{ 181254, 10, -4 },
{ 198574, 10, -4 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 172594, 10, -4 },
{ 189914, 10, -4 },
{ 198574, 10, -4 },
{ 207235, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 189914, 10, -4 },
{ 172594, 10, -4 },
{ 129292, 10, -4 },
{ 137953, 10, -4 },
{ 77331, 10, -4 },
{ 3403, 10, -3 },
{ 215895, 10, -4 },
{ 207235, 10, -4 },
{ 181254, 10, -4 },
{ 215895, 10, -4 },
{ 146613, 10, -4 },
{ 137953, 10, -4 },
{ 146613, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 137953, 10, -4 },
{ 120632, 10, -4 },
{ 143322, 10, -4 },
{ 105866, 10, -4 },
{ 109851, 10, -4 },
{ 106603, 10, -4 },
{ 85991, 10, -4 },
{ 134662, 10, -4 },
{ 100021, 10, -4 },
{ 158564, 10, -4 },
{ 172594, 10, -4 },
{ 163933, 10, -4 },
{ 149904, 10, -4 },
{ 117341, 10, -4 },
{ 89282, 10, -4 },
{ 143322, 10, -4 },
{ 80622, 10, -4 },
{ 195284, 10, -4 },
{ 126002, 10, -4 },
{ 68671, 10, -4 },
{ 158564, 10, -4 },
{ 195284, 10, -4 },
{ 181254, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 100021, 10, -4 },
{ 85991, 10, -4 },
{ 4269, 10, -3 },
{ 5672, 10, -3 },
{ 167224, 10, -4 },
{ 195284, 10, -4 },
{ 193205, 10, -4 },
{ 207235, 10, -4 },
{ 123923, 10, -4 },
{ 137953, 10, -4 },
{ 63301, 10, -4 },
{ 9136, 10, -3 },
{ 3732, 10, -3 },
{ 25369, 10, -4 },
{ 203944, 10, -4 },
{ 163933, 10, -4 },
{ 68671, 10, -4 },
{ 2, 10, 0 },
{ 224555, 10, -4 },
{ 212604, 10, -4 },
{ 186623, 10, -4 },
{ 229925, 10, -4 },
{ 160643, 10, -4 },
{ 132583, 10, -4 },
{ 155273, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ -55, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -55, 10, -1 },
{ -35, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -65, 10, -1 },
{ -25, 10, -1 },
{ 5, 10, 0 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 65, 10, -1 },
{ -7, 10, 0 },
{ -2, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ 7, 10, 0 },
{ -65, 10, -1 },
{ -95, 10, -1 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ -7, 10, 0 },
{ -7, 10, 0 },
{ -85, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -5, 10, -1 },
{ -8, 10, 0 },
{ 5, 10, -1 },
{ 65, 10, -1 },
{ 95, 10, -1 },
{ 85, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -25, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -35, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -4, 10, 0 },
{ -5, 10, -1 },
{ -4, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ 35, 10, -1 },
{ -5, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -55, 10, -1 },
{ -2, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ -2, 10, 0 },
{ 35, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 55, 10, -1 },
{ -65, 10, -1 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ -7, 10, 0 },
{ -5, 10, -1 },
{ 65, 10, -1 },
{ -5, 10, 0 },
{ 2, 10, 0 },
{ 7, 10, 0 },
{ -8, 10, 0 },
{ -65, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -7, 10, 0 },
{ -85, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -65, 10, -1 },
{ -65, 10, -1 },
{ 8, 10, 0 },
{ 65, 10, -1 },
{ -8, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -7, 10, 0 },
{ 1, 10, 0 },
{ 7, 10, 0 },
{ 85, 10, -1 },
{ 8, 10, 0 },
{ -131, 10, -2 },
{ -19, 10, -2 },
{ -112, 10, -2 },
{ 112, 10, -2 },
{ 19, 10, -2 },
{ 11077, 10, -4 },
{ 4174, 10, -4 },
{ -369, 10, -2 },
{ 12, 10, -2 },
{ -369, 10, -2 },
{ -231, 10, -2 },
{ -231, 10, -2 },
{ 12, 10, -2 },
{ 138, 10, -2 },
{ 381, 10, -2 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ -519, 10, -2 },
{ -381, 10, -2 },
{ -81, 10, -2 },
{ -681, 10, -2 },
{ -312, 10, -2 },
{ 531, 10, -2 },
{ -219, 10, -2 },
{ 462, 10, -2 },
{ 519, 10, -2 },
{ 681, 10, -2 },
{ -831, 10, -2 },
{ -588, 10, -2 },
{ -162, 10, -2 },
{ 81, 10, -2 },
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{ 81, 10, -2 },
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{ 912, 10, -2 }
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style {
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},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 357, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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source "Xemistry GmbH",
release "2021.10.14"
},
value ival 46
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 25
},
{
urn {
label "Count",
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datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 31
},
{
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
C1830000000000015400001A00000800000C14B09803300E80000600880220D208000208002420
000088010688C81D273286351AA27B23A5C0150FB987CAEC3CCE20000108000040004000021000
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 "[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-
dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]meth
oxycarbonyl]phenyl] 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
[2,3-dihydroxy-5-[oxo-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-[o
xo-(3,4,5-trihydroxyphenyl)methoxy]phenyl]-oxomethoxy]-2-oxanyl]methoxy]methyl
]phenyl] 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 "[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyben
zoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 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 "[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-
dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]
phenyl] 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 "[2,3-bis(oxidanyl)-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[
3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-phenyl]carbonyloxy
]oxan-2-yl]methoxycarbonyl]phenyl] 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
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3-galloyloxy-4,5-dihydr
oxy-benzoyl)oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 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/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113
-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)4
8(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99
)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(
100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15
-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,
76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LRBQNJMCXXYXIU-PPKXGCFTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 62, 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 "1700.1729741"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C76H52O46"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1701.2"
},
{
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)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(
C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)
OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O
)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)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)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[
C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)
O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(
=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O"
},
{
urn {
label "Topological",
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datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 778, 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 "1700.1729741"
}
},
count {
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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
}
}
}