PC-Compounds ::= {
{
id {
id cid 3083066
},
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
},
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,
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,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 22,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
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,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
50,
50,
51,
51,
52,
53,
53,
54,
54,
55,
55,
56,
57,
57,
58,
58,
59,
59,
60,
61,
62,
63,
64,
64,
65,
65,
66,
67,
67,
68,
68,
69,
69,
70,
71,
72,
73,
73,
74,
74,
75,
76,
77,
77,
79,
79,
80,
80,
81,
81,
82,
82
},
aid2 {
31,
39,
36,
40,
36,
41,
32,
108,
39,
54,
33,
109,
34,
111,
35,
112,
37,
113,
38,
114,
44,
49,
50,
52,
49,
58,
42,
119,
43,
120,
45,
121,
47,
123,
52,
64,
48,
124,
51,
125,
53,
66,
56,
60,
55,
72,
62,
134,
66,
72,
75,
137,
76,
138,
78,
141,
83,
142,
32,
40,
84,
33,
85,
34,
86,
39,
87,
36,
37,
88,
89,
38,
90,
41,
91,
92,
93,
94,
46,
95,
43,
44,
96,
45,
97,
53,
98,
49,
99,
100,
101,
102,
48,
50,
103,
51,
104,
105,
55,
106,
52,
107,
110,
115,
116,
56,
57,
117,
118,
65,
59,
122,
61,
63,
60,
62,
61,
126,
63,
127,
68,
69,
73,
74,
67,
70,
71,
70,
128,
71,
129,
130,
131,
77,
76,
132,
75,
133,
78,
78,
79,
80,
81,
135,
82,
136,
83,
139,
83,
140
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 1,
top 32,
bottom 40,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 33,
bottom 31,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 6,
top 32,
bottom 34,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 7,
top 39,
bottom 33,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 8,
top 36,
bottom 37,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 2,
top 35,
bottom 3,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 9,
top 35,
bottom 38,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 10,
top 41,
bottom 37,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 5,
bottom 34,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 3,
top 46,
bottom 38,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 14,
top 43,
bottom 44,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 15,
top 42,
bottom 45,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 11,
top 42,
bottom 53,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 16,
top 49,
bottom 43,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 17,
top 48,
bottom 50,
below 103,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 19,
top 47,
bottom 51,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 11,
top 13,
bottom 45,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 12,
top 47,
bottom 55,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 20,
top 52,
bottom 48,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 12,
top 18,
bottom 51,
below 110,
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
},
conformers {
{
x {
{ 18532, 10, -3 },
{ 17666, 10, -3 },
{ 159339, 10, -4 },
{ 19398, 10, -3 },
{ 19398, 10, -3 },
{ 211301, 10, -4 },
{ 211301, 10, -4 },
{ 17666, 10, -3 },
{ 159339, 10, -4 },
{ 142019, 10, -4 },
{ 132756, 10, -4 },
{ 54795, 10, -4 },
{ 141358, 10, -4 },
{ 141512, 10, -4 },
{ 158794, 10, -4 },
{ 158717, 10, -4 },
{ 37552, 10, -4 },
{ 72115, 10, -4 },
{ 54911, 10, -4 },
{ 72192, 10, -4 },
{ 115474, 10, -4 },
{ 17666, 10, -3 },
{ 37436, 10, -4 },
{ 159176, 10, -4 },
{ 106872, 10, -4 },
{ 20116, 10, -4 },
{ 20264, 10, -3 },
{ 219961, 10, -4 },
{ 219961, 10, -4 },
{ 28602, 10, -4 },
{ 18532, 10, -3 },
{ 19398, 10, -3 },
{ 20264, 10, -3 },
{ 20264, 10, -3 },
{ 167999, 10, -4 },
{ 167999, 10, -4 },
{ 159339, 10, -4 },
{ 150679, 10, -4 },
{ 19398, 10, -3 },
{ 17666, 10, -3 },
{ 150679, 10, -4 },
{ 141474, 10, -4 },
{ 150115, 10, -4 },
{ 132794, 10, -4 },
{ 150076, 10, -4 },
{ 142019, 10, -4 },
{ 46193, 10, -4 },
{ 54872, 10, -4 },
{ 141397, 10, -4 },
{ 46154, 10, -4 },
{ 63513, 10, -4 },
{ 63474, 10, -4 },
{ 124154, 10, -4 },
{ 18532, 10, -3 },
{ 37475, 10, -4 },
{ 18532, 10, -3 },
{ 17666, 10, -3 },
{ 149999, 10, -4 },
{ 167999, 10, -4 },
{ 167999, 10, -4 },
{ 15906, 10, -3 },
{ 15906, 10, -3 },
{ 149999, 10, -4 },
{ 80795, 10, -4 },
{ 19398, 10, -3 },
{ 106833, 10, -4 },
{ 98154, 10, -4 },
{ 89436, 10, -4 },
{ 80833, 10, -4 },
{ 98115, 10, -4 },
{ 89513, 10, -4 },
{ 28757, 10, -4 },
{ 20264, 10, -3 },
{ 19398, 10, -3 },
{ 20264, 10, -3 },
{ 211301, 10, -4 },
{ 28718, 10, -4 },
{ 211301, 10, -4 },
{ 37359, 10, -4 },
{ 20038, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 28641, 10, -4 },
{ 17995, 10, -3 },
{ 199349, 10, -4 },
{ 20801, 10, -3 },
{ 20801, 10, -3 },
{ 167999, 10, -4 },
{ 173369, 10, -4 },
{ 15397, 10, -3 },
{ 145309, 10, -4 },
{ 199349, 10, -4 },
{ 174539, 10, -4 },
{ 170554, 10, -4 },
{ 150679, 10, -4 },
{ 136117, 10, -4 },
{ 150139, 10, -4 },
{ 127413, 10, -4 },
{ 155458, 10, -4 },
{ 145119, 10, -4 },
{ 136649, 10, -4 },
{ 138919, 10, -4 },
{ 40811, 10, -4 },
{ 49515, 10, -4 },
{ 146754, 10, -4 },
{ 4613, 10, -3 },
{ 63537, 10, -4 },
{ 199349, 10, -4 },
{ 21667, 10, -3 },
{ 68856, 10, -4 },
{ 211301, 10, -4 },
{ 182029, 10, -4 },
{ 15397, 10, -3 },
{ 136649, 10, -4 },
{ 128157, 10, -4 },
{ 120187, 10, -4 },
{ 35376, 10, -4 },
{ 31365, 10, -4 },
{ 136155, 10, -4 },
{ 158818, 10, -4 },
{ 164098, 10, -4 },
{ 17666, 10, -3 },
{ 3217, 10, -3 },
{ 49553, 10, -4 },
{ 72216, 10, -4 },
{ 159132, 10, -4 },
{ 144642, 10, -4 },
{ 89412, 10, -4 },
{ 75476, 10, -4 },
{ 103473, 10, -4 },
{ 89537, 10, -4 },
{ 20264, 10, -3 },
{ 188611, 10, -4 },
{ 153842, 10, -4 },
{ 4274, 10, -3 },
{ 14681, 10, -4 },
{ 197271, 10, -4 },
{ 22533, 10, -3 },
{ 42678, 10, -4 },
{ 14619, 10, -4 },
{ 219961, 10, -4 },
{ 23221, 10, -4 }
},
y {
{ -10298, 10, -4 },
{ -35298, 10, -4 },
{ -35298, 10, -4 },
{ -35298, 10, -4 },
{ 4702, 10, -4 },
{ -25298, 10, -4 },
{ -5298, 10, -4 },
{ -55298, 10, -4 },
{ -65298, 10, -4 },
{ -55298, 10, -4 },
{ 39977, 10, -4 },
{ 35277, 10, -4 },
{ 24944, 10, -4 },
{ 64943, 10, -4 },
{ 54877, 10, -4 },
{ 34877, 10, -4 },
{ 55344, 10, -4 },
{ 35211, 10, -4 },
{ 65277, 10, -4 },
{ 5521, 10, -3 },
{ 50044, 10, -4 },
{ 24702, 10, -4 },
{ 25344, 10, -4 },
{ -5644, 10, -4 },
{ 65077, 10, -4 },
{ 25411, 10, -4 },
{ 49702, 10, -4 },
{ 19702, 10, -4 },
{ 39702, 10, -4 },
{ -19622, 10, -4 },
{ -20298, 10, -4 },
{ -25298, 10, -4 },
{ -20298, 10, -4 },
{ -10298, 10, -4 },
{ -50298, 10, -4 },
{ -40298, 10, -4 },
{ -55298, 10, -4 },
{ -50298, 10, -4 },
{ -5298, 10, -4 },
{ -25298, 10, -4 },
{ -40298, 10, -4 },
{ 54943, 10, -4 },
{ 4991, 10, -3 },
{ 49977, 10, -4 },
{ 3991, 10, -3 },
{ -35298, 10, -4 },
{ 50311, 10, -4 },
{ 55277, 10, -4 },
{ 34944, 10, -4 },
{ 40311, 10, -4 },
{ 50244, 10, -4 },
{ 40244, 10, -4 },
{ 5501, 10, -3 },
{ 9702, 10, -4 },
{ 35344, 10, -4 },
{ 19702, 10, -4 },
{ 4702, 10, -4 },
{ 1991, 10, -3 },
{ 9702, 10, -4 },
{ 19702, 10, -4 },
{ 25049, 10, -4 },
{ 4356, 10, -4 },
{ 9494, 10, -4 },
{ 40177, 10, -4 },
{ 24702, 10, -4 },
{ 55077, 10, -4 },
{ 5011, 10, -3 },
{ 35144, 10, -4 },
{ 50177, 10, -4 },
{ 4011, 10, -3 },
{ 55144, 10, -4 },
{ 20378, 10, -4 },
{ 19702, 10, -4 },
{ 34702, 10, -4 },
{ 39702, 10, -4 },
{ 24702, 10, -4 },
{ 10378, 10, -4 },
{ 34702, 10, -4 },
{ 5344, 10, -4 },
{ 5411, 10, -4 },
{ -4656, 10, -4 },
{ -4589, 10, -4 },
{ -9622, 10, -4 },
{ -17198, 10, -4 },
{ -28398, 10, -4 },
{ -17198, 10, -4 },
{ -13398, 10, -4 },
{ -56498, 10, -4 },
{ -43398, 10, -4 },
{ -58398, 10, -4 },
{ -47198, 10, -4 },
{ -2198, 10, -4 },
{ -19472, 10, -4 },
{ -26374, 10, -4 },
{ -34098, 10, -4 },
{ 58064, 10, -4 },
{ 5611, 10, -3 },
{ 46898, 10, -4 },
{ 42989, 10, -4 },
{ -29928, 10, -4 },
{ -32198, 10, -4 },
{ -40667, 10, -4 },
{ 47231, 10, -4 },
{ 58398, 10, -4 },
{ 31823, 10, -4 },
{ 34111, 10, -4 },
{ 56444, 10, -4 },
{ -38398, 10, -4 },
{ -22198, 10, -4 },
{ 43323, 10, -4 },
{ 902, 10, -4 },
{ -52198, 10, -4 },
{ -68398, 10, -4 },
{ -52198, 10, -4 },
{ 59744, 10, -4 },
{ 59775, 10, -4 },
{ 41178, 10, -4 },
{ 34291, 10, -4 },
{ 68064, 10, -4 },
{ 61077, 10, -4 },
{ 37956, 10, -4 },
{ -1498, 10, -4 },
{ 52265, 10, -4 },
{ 68398, 10, -4 },
{ 6141, 10, -3 },
{ 31248, 10, -4 },
{ 6373, 10, -4 },
{ 28944, 10, -4 },
{ 53298, 10, -4 },
{ 3699, 10, -3 },
{ 61344, 10, -4 },
{ 13502, 10, -4 },
{ 37802, 10, -4 },
{ -8806, 10, -4 },
{ 8424, 10, -4 },
{ 8532, 10, -4 },
{ 52802, 10, -4 },
{ 22802, 10, -4 },
{ -7776, 10, -4 },
{ -7668, 10, -4 },
{ 45902, 10, -4 },
{ -22701, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
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 {
22,
22,
31,
32,
33,
34,
35,
36,
37,
38,
39,
41,
42,
43,
44,
45,
47,
48,
49,
50,
51,
52,
54,
54,
57,
58,
58,
59,
59,
60,
62,
64,
64,
65,
65,
67,
67,
68,
69,
73,
74,
75,
76,
77,
77,
79,
80,
81,
82
},
aid2 {
56,
60,
40,
4,
6,
7,
8,
2,
9,
10,
5,
46,
14,
15,
53,
16,
17,
19,
13,
55,
20,
18,
56,
57,
59,
61,
63,
60,
62,
61,
63,
68,
69,
73,
74,
70,
71,
70,
71,
76,
75,
78,
78,
79,
80,
81,
82,
83,
83
}
}
}
}
}
},
charge 1,
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 { 206, 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 29
},
{
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 17
},
{
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 18
},
{
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 '00000371F07C3E000000000000000000000000000000000000003468
D1A2400000000091F400001A00000800000C14B09803320EC00006408802A0D208020208002420
000888014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000
108000000000000000'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,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)
-3,4,5-trihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyra
n-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromenylium-7-yl]oxy-tetrahydropyra
n-2-yl]methoxycarbonyl]phenoxy]tetrahydropyran-2-yl]methyl 4-hydroxybenzoate"
},
{
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 "4-hydroxybenzoic acid
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[oxo-[[(2R,3S,4S,5R,6S)-3,4,5-trihydr
oxy-6-[[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihyd
roxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxan
yl]oxy]-1-benzopyrylium-7-yl]oxy]-2-oxanyl]methoxy]methyl]phenoxy]-2-oxanyl]me
thyl 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,3S,4S,5R,6S)-3,4,5
-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)-3,4,5-t
rihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4
S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R
,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]o
xychromenylium-7-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]oxan-2-yl]methyl
4-hydroxybenzoate"
},
{
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,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)
-3,4,5-trihydroxy-6-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyme
thyl]oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methoxycarbonyl]phenoxy]oxan-
2-yl]methyl 4-hydroxybenzoate"
},
{
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,3S,4S,5R,6S)-6-[4-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,
5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-
3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2-[3,4,5-tris(oxidanyl)phenyl]chr
omenylium-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxycarbonyl]phenoxy]-3,4,
5-tris(oxidanyl)oxan-2-yl]methyl 4-oxidanylbenzoate"
},
{
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 "4-hydroxybenzoic acid
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6
-[[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6
-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]t
etrahydropyran-2-yl]oxy-1-benzopyrylium-7-yl]oxy]tetrahydropyran-2-yl]methoxyc
arbonyl]phenoxy]tetrahydropyran-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/C53H58O30/c1-18-34(58)39(63)43(67)50(76-18)75-17-
33-38(62)42(66)46(70)53(83-33)80-30-14-25-26(55)12-24(13-29(25)79-47(30)21-10-
27(56)35(59)28(57)11-21)78-52-45(69)41(65)37(61)32(82-52)16-74-49(72)20-4-8-23
(9-5-20)77-51-44(68)40(64)36(60)31(81-51)15-73-48(71)19-2-6-22(54)7-3-19/h2-14
,18,31-34,36-46,50-53,58,60-70H,15-17H2,1H3,(H4-,54,55,56,57,59,71)/p+1/t18-,3
1+,32+,33+,34-,36+,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,50+,51+,52+,53+/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YODABPUZPVYDEF-CIBWSIAMSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1175.30911546"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C53H59O30+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1176.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=C
C(=C(C(=C5)O)O)O)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)OC8C(C(C(C(O8)COC(=O)C9=CC=
C(C=C9)O)O)O)O)O)O)O)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H](
[C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C
@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO
C(=O)C9=CC=C(C=C9)O)O)O)O)O)O)O)O)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 "2021.10.14"
},
value fval { 471, 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 "1175.30911546"
}
},
count {
heavy-atom 83,
atom-chiral 20,
atom-chiral-def 20,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}