PC-Compounds ::= {
{
id {
id cid 37723
},
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
},
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,
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,
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,
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,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
43,
43,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78
},
aid2 {
37,
44,
40,
42,
44,
47,
42,
48,
39,
54,
50,
51,
50,
52,
38,
110,
41,
111,
43,
112,
54,
64,
45,
115,
57,
62,
46,
117,
49,
118,
55,
66,
53,
126,
56,
128,
66,
70,
65,
72,
58,
130,
59,
133,
60,
134,
61,
135,
62,
136,
63,
137,
72,
76,
67,
140,
68,
143,
69,
144,
71,
145,
73,
146,
74,
147,
75,
148,
77,
149,
78,
150,
38,
41,
79,
42,
80,
43,
45,
81,
46,
49,
82,
48,
83,
85,
44,
84,
86,
47,
87,
50,
88,
55,
89,
59,
90,
51,
91,
92,
63,
93,
53,
56,
94,
57,
95,
58,
96,
97,
98,
62,
99,
65,
100,
60,
101,
102,
103,
61,
104,
64,
105,
106,
108,
109,
71,
107,
113,
114,
67,
116,
68,
119,
69,
120,
70,
121,
77,
122,
123,
124,
73,
125,
74,
127,
75,
129,
76,
131,
78,
132,
138,
139,
141,
142
},
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,
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,
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,
single,
single
}
},
stereo {
tetrahedral {
center 37,
above 1,
top 41,
bottom 38,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 8,
top 42,
bottom 37,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 5,
top 45,
bottom 43,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 2,
top 49,
bottom 46,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 9,
top 37,
bottom 48,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 2,
top 38,
bottom 4,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 10,
top 44,
bottom 39,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 1,
top 43,
bottom 3,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 12,
top 39,
bottom 47,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 14,
top 50,
bottom 40,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 3,
top 45,
bottom 55,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 4,
top 41,
bottom 59,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 15,
top 40,
bottom 51,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 6,
top 7,
bottom 46,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 6,
top 49,
bottom 63,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 53,
bottom 56,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 17,
top 52,
bottom 57,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 5,
top 58,
bottom 11,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 18,
top 62,
bottom 52,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 13,
top 53,
bottom 65,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 21,
top 54,
bottom 60,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 23,
top 61,
bottom 58,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 24,
top 60,
bottom 64,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 13,
top 25,
bottom 56,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 11,
top 61,
bottom 71,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 16,
top 67,
bottom 19,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 28,
top 66,
bottom 68,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 29,
top 69,
bottom 67,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 30,
top 68,
bottom 70,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 19,
top 69,
bottom 77,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 20,
top 73,
bottom 27,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 32,
top 72,
bottom 74,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 33,
top 75,
bottom 73,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 34,
top 74,
bottom 76,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 27,
top 75,
bottom 78,
below 132,
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
},
conformers {
{
x {
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 111972, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 129292, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 85991, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 129292, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 117341, 10, -4 },
{ 103312, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 126002, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 108681, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 108681, 10, -4 },
{ 85991, 10, -4 },
{ 103312, 10, -4 },
{ 71962, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 7521, 10, -3 },
{ 71225, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 135398, 10, -4 },
{ 131413, 10, -4 },
{ 117341, 10, -4 },
{ 126002, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 118078, 10, -4 },
{ 114092, 10, -4 },
{ 89282, 10, -4 },
{ 134662, 10, -4 },
{ 117341, 10, -4 },
{ 5789, 10, -3 },
{ 53905, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 71962, 10, -4 },
{ 117341, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 135398, 10, -4 },
{ 131413, 10, -4 },
{ 5135, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 100021, 10, -4 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 134662, 10, -4 },
{ 117341, 10, -4 },
{ 134662, 10, -4 },
{ 94651, 10, -4 },
{ 117341, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 827, 10, -2 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 134662, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 }
},
y {
{ 3905, 10, -3 },
{ 905, 10, -3 },
{ 3905, 10, -3 },
{ 905, 10, -3 },
{ 6905, 10, -3 },
{ -2095, 10, -3 },
{ -2095, 10, -3 },
{ 2905, 10, -3 },
{ 2905, 10, -3 },
{ 5905, 10, -3 },
{ 6905, 10, -3 },
{ 5905, 10, -3 },
{ -5095, 10, -3 },
{ -95, 10, -3 },
{ -95, 10, -3 },
{ 2905, 10, -3 },
{ -3095, 10, -3 },
{ -3095, 10, -3 },
{ 2905, 10, -3 },
{ -6095, 10, -3 },
{ 8905, 10, -3 },
{ -95, 10, -3 },
{ 9905, 10, -3 },
{ 8905, 10, -3 },
{ -5095, 10, -3 },
{ -3095, 10, -3 },
{ -7595, 10, -3 },
{ 905, 10, -3 },
{ -95, 10, -3 },
{ 905, 10, -3 },
{ 5905, 10, -3 },
{ -5095, 10, -3 },
{ -6095, 10, -3 },
{ -8095, 10, -3 },
{ 3905, 10, -3 },
{ -9595, 10, -3 },
{ 2905, 10, -3 },
{ 2405, 10, -3 },
{ 5905, 10, -3 },
{ -95, 10, -3 },
{ 2405, 10, -3 },
{ 1405, 10, -3 },
{ 5405, 10, -3 },
{ 4405, 10, -3 },
{ 5405, 10, -3 },
{ -595, 10, -3 },
{ 4405, 10, -3 },
{ 1405, 10, -3 },
{ -595, 10, -3 },
{ -1595, 10, -3 },
{ -1595, 10, -3 },
{ -3095, 10, -3 },
{ -3595, 10, -3 },
{ 7405, 10, -3 },
{ 3905, 10, -3 },
{ -3595, 10, -3 },
{ -4595, 10, -3 },
{ 8405, 10, -3 },
{ 905, 10, -3 },
{ 8905, 10, -3 },
{ 8405, 10, -3 },
{ -4595, 10, -3 },
{ -2095, 10, -3 },
{ 7405, 10, -3 },
{ -5095, 10, -3 },
{ 2405, 10, -3 },
{ 1405, 10, -3 },
{ 905, 10, -3 },
{ 1405, 10, -3 },
{ 2405, 10, -3 },
{ 6905, 10, -3 },
{ -6595, 10, -3 },
{ -6095, 10, -3 },
{ -6595, 10, -3 },
{ -7595, 10, -3 },
{ -8095, 10, -3 },
{ 2905, 10, -3 },
{ -9095, 10, -3 },
{ 3215, 10, -3 },
{ 3025, 10, -3 },
{ 6215, 10, -3 },
{ 215, 10, -3 },
{ 2095, 10, -3 },
{ 6025, 10, -3 },
{ 785, 10, -3 },
{ 4715, 10, -3 },
{ 5095, 10, -3 },
{ -905, 10, -3 },
{ 3785, 10, -3 },
{ 785, 10, -3 },
{ -905, 10, -3 },
{ -2215, 10, -3 },
{ -2215, 10, -3 },
{ -2785, 10, -3 },
{ -2975, 10, -3 },
{ 6785, 10, -3 },
{ 44876, 10, -4 },
{ 37973, 10, -4 },
{ -2975, 10, -3 },
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{ -10215, 10, -3 }
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style {
annotation {
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aid1 {
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aid2 {
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}
}
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}
}
},
charge 0,
props {
{
urn {
label "Compound",
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datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
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source "Xemistry GmbH",
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},
value fval { 182, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
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release "2021.10.14"
},
value ival 36
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{
urn {
label "Count",
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},
value ival 23
},
{
urn {
label "Count",
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datatype uint,
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},
value ival 19
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{
urn {
label "Fingerprint",
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datatype fingerprint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07C3E000000000000000000000000000000000000002448
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},
{
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,5S,6R)-2-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-
4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran
-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydrox
y-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5,6-trihydroxy-tetrahydropyran-2
-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol"
},
{
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 "(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-4-[[(2S,3R,4S,5R,6R)
-4-[[(2S,3R,4S,5R,6R)-4-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[[(2R,3R,4S,5S,6R)-
3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3R,4S,5S,6R)-3,4,5-tr
ihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,5-dihydroxy-6-(
hydroxymethyl)-2-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,5
,6-trihydroxy-2-oxanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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,5S,6R)-2-[[(2
R,3R,4S,5R,6R)-4-[(2S,3R,4
S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2
R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxym
ethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,
4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydrox
y-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-
3,5,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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,5S,6R)-2-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-
4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydr
oxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydrox
ymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihy
droxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol"
},
{
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,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-4-
[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(
2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan
-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl
]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-
bis(oxidanyl)oxan-2-yl]oxy-3,5,6-tris(oxidanyl)oxan-2-yl]methoxy]oxane-3,4,5-t
riol"
},
{
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 "(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-
4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,
5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-tr
ihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-3,
5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-methylol-tetra
hydropyran-2-yl]oxy-3,5,6-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-
tetrahydropyran-3,4,5-triol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C42H72O36/c43-1-8-15(48)22(55)25(58)37(69-8)66-6-
13-20(53)32(28(61)36(65)68-13)75-40-29(62)33(18(51)11(4-46)72-40)77-41-30(63)3
4(19(52)12(5-47)73-41)78-42-31(64)35(76-39-27(60)24(57)17(50)10(3-45)71-39)21(
54)14(74-42)7-67-38-26(59)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2/t8-,9-,10-,11-
,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28-,29-,30-,3
1-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MAXBMUKIXLNXGX-DMWITZOWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -133, 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 "1152.3803286"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H72O36"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1153.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(
C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)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)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([
C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([
C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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 { 585, 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 "1152.3803286"
}
},
count {
heavy-atom 78,
atom-chiral 35,
atom-chiral-def 35,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}