PC-Compounds ::= {
{
id {
id cid 16759602
},
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
},
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,
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,
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,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
34,
35,
35,
36,
36,
36,
37,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
58,
58,
58,
59,
59,
59,
60,
61,
61,
62,
62,
62,
63,
64,
64,
64,
65,
66,
66,
67,
67,
68,
68,
69,
69,
69,
70,
70,
72,
72,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
77,
77
},
aid2 {
26,
32,
27,
37,
28,
34,
32,
40,
34,
41,
37,
42,
45,
51,
43,
61,
29,
124,
33,
126,
35,
127,
38,
133,
44,
76,
61,
70,
48,
135,
49,
53,
136,
57,
147,
66,
148,
63,
68,
149,
71,
150,
72,
151,
73,
155,
28,
39,
44,
78,
31,
33,
79,
30,
35,
80,
49,
81,
36,
38,
53,
32,
82,
83,
34,
84,
85,
86,
41,
87,
88,
40,
89,
37,
90,
91,
92,
42,
93,
46,
94,
95,
58,
96,
59,
97,
62,
98,
47,
48,
99,
63,
100,
47,
52,
101,
50,
54,
102,
103,
51,
104,
50,
57,
69,
105,
55,
106,
107,
108,
109,
56,
110,
65,
67,
60,
65,
60,
111,
112,
113,
114,
115,
116,
71,
64,
117,
118,
119,
120,
72,
66,
121,
122,
123,
68,
125,
71,
74,
70,
128,
129,
130,
131,
75,
132,
73,
134,
77,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
152,
153,
154
},
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,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 25,
above 28,
top 39,
bottom 44,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 31,
bottom 33,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 30,
bottom 35,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 25,
bottom 49,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 9,
top 38,
bottom 36,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 1,
top 4,
bottom 30,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 41,
bottom 26,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 5,
bottom 31,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 11,
top 40,
bottom 27,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 2,
top 6,
bottom 36,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 12,
top 42,
bottom 29,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 4,
top 58,
bottom 35,
below 96,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 5,
top 59,
bottom 33,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 6,
top 62,
bottom 38,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 47,
bottom 48,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 13,
top 25,
bottom 63,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 7,
top 52,
bottom 47,
below 101,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 15,
top 51,
bottom 43,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 7,
top 48,
bottom 69,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 8,
top 64,
bottom 14,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 19,
top 68,
bottom 64,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 21,
top 66,
bottom 70,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 14,
top 68,
bottom 75,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 23,
top 73,
bottom 63,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 24,
top 72,
bottom 77,
below 137,
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
},
conformers {
{
x {
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{ 111455, 10, -4 },
{ 76814, 10, -4 },
{ 111455, 10, -4 },
{ 94134, 10, -4 },
{ 94134, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 102795, 10, -4 },
{ 111455, 10, -4 },
{ 128775, 10, -4 },
{ 76814, 10, -4 },
{ 59038, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 94513, 10, -4 },
{ 85474, 10, -4 },
{ 103014, 10, -4 },
{ 25369, 10, -4 },
{ 41795, 10, -4 },
{ 25369, 10, -4 },
{ 112114, 10, -4 },
{ 59269, 10, -4 },
{ 3325, 10, -3 },
{ 67813, 10, -4 },
{ 94134, 10, -4 },
{ 111455, 10, -4 },
{ 76814, 10, -4 },
{ 94134, 10, -4 },
{ 102795, 10, -4 },
{ 85474, 10, -4 },
{ 102795, 10, -4 },
{ 102795, 10, -4 },
{ 85474, 10, -4 },
{ 120115, 10, -4 },
{ 102795, 10, -4 },
{ 102795, 10, -4 },
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{ 67934, 10, -4 },
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{ 102795, 10, -4 },
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{ 68671, 10, -4 },
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{ 128775, 10, -4 },
{ 111455, 10, -4 },
{ 94412, 10, -4 },
{ 5135, 10, -3 },
{ 76814, 10, -4 },
{ 50493, 10, -4 },
{ 4269, 10, -3 },
{ 85651, 10, -4 },
{ 3403, 10, -3 },
{ 103652, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 103532, 10, -4 },
{ 5057, 10, -3 },
{ 41949, 10, -4 },
{ 112351, 10, -4 },
{ 4269, 10, -3 },
{ 50339, 10, -4 },
{ 42026, 10, -4 },
{ 62474, 10, -4 },
{ 88765, 10, -4 },
{ 106086, 10, -4 },
{ 71439, 10, -4 },
{ 96689, 10, -4 },
{ 100674, 10, -4 },
{ 79368, 10, -4 },
{ 83354, 10, -4 },
{ 102795, 10, -4 },
{ 108164, 10, -4 },
{ 80105, 10, -4 },
{ 125485, 10, -4 },
{ 104915, 10, -4 },
{ 1089, 10, -2 },
{ 108164, 10, -4 },
{ 80105, 10, -4 },
{ 65911, 10, -4 },
{ 61813, 10, -4 },
{ 120115, 10, -4 },
{ 102795, 10, -4 },
{ 85474, 10, -4 },
{ 63301, 10, -4 },
{ 53722, 10, -4 },
{ 9136, 10, -3 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 68671, 10, -4 },
{ 827, 10, -2 },
{ 100757, 10, -4 },
{ 96772, 10, -4 },
{ 83354, 10, -4 },
{ 79368, 10, -4 },
{ 71734, 10, -4 },
{ 131875, 10, -4 },
{ 134145, 10, -4 },
{ 125675, 10, -4 },
{ 114555, 10, -4 },
{ 116824, 10, -4 },
{ 108355, 10, -4 },
{ 5135, 10, -3 },
{ 79914, 10, -4 },
{ 71444, 10, -4 },
{ 73714, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 80258, 10, -4 },
{ 102795, 10, -4 },
{ 3403, 10, -3 },
{ 116824, 10, -4 },
{ 134145, 10, -4 },
{ 3403, 10, -3 },
{ 83531, 10, -4 },
{ 77331, 10, -4 },
{ 71131, 10, -4 },
{ 48059, 10, -4 },
{ 71444, 10, -4 },
{ 55916, 10, -4 },
{ 6001, 10, -3 },
{ 80105, 10, -4 },
{ 41901, 10, -4 },
{ 115409, 10, -4 },
{ 117744, 10, -4 },
{ 109292, 10, -4 },
{ 4889, 10, -3 },
{ 4269, 10, -3 },
{ 3649, 10, -3 },
{ 47281, 10, -4 },
{ 44946, 10, -4 },
{ 53398, 10, -4 },
{ 102991, 10, -4 },
{ 2, 10, 0 },
{ 25369, 10, -4 },
{ 11753, 10, -3 },
{ 59317, 10, -4 },
{ 48226, 10, -4 },
{ 42074, 10, -4 },
{ 35826, 10, -4 },
{ 27905, 10, -4 }
},
y {
{ -31608, 10, -4 },
{ -61608, 10, -4 },
{ -1608, 10, -4 },
{ -31608, 10, -4 },
{ -1608, 10, -4 },
{ -61608, 10, -4 },
{ 84708, 10, -4 },
{ 69708, 10, -4 },
{ -86608, 10, -4 },
{ -21608, 10, -4 },
{ -51608, 10, -4 },
{ -81608, 10, -4 },
{ -1298, 10, -4 },
{ 84708, 10, -4 },
{ 89708, 10, -4 },
{ 8701, 10, -4 },
{ -96608, 10, -4 },
{ 23983, 10, -4 },
{ 69708, 10, -4 },
{ 8835, 10, -4 },
{ 89708, 10, -4 },
{ 38917, 10, -4 },
{ 28701, 10, -4 },
{ 23901, 10, -4 },
{ 13634, 10, -4 },
{ -21608, 10, -4 },
{ -51608, 10, -4 },
{ 8392, 10, -4 },
{ -81608, 10, -4 },
{ -46608, 10, -4 },
{ -16608, 10, -4 },
{ -36608, 10, -4 },
{ -16608, 10, -4 },
{ -6608, 10, -4 },
{ -46608, 10, -4 },
{ -76608, 10, -4 },
{ -66608, 10, -4 },
{ -76608, 10, -4 },
{ 2405, 10, -3 },
{ -36608, 10, -4 },
{ -6608, 10, -4 },
{ -66608, 10, -4 },
{ 74708, 10, -4 },
{ 8701, 10, -4 },
{ 74708, 10, -4 },
{ 29083, 10, -4 },
{ 69708, 10, -4 },
{ 84708, 10, -4 },
{ 13634, 10, -4 },
{ 2405, 10, -3 },
{ 89708, 10, -4 },
{ 69708, 10, -4 },
{ -86608, 10, -4 },
{ 39083, 10, -4 },
{ 59708, 10, -4 },
{ 4405, 10, -3 },
{ 29017, 10, -4 },
{ -31608, 10, -4 },
{ -1608, 10, -4 },
{ 39017, 10, -4 },
{ 74708, 10, -4 },
{ -61608, 10, -4 },
{ 13768, 10, -4 },
{ 69708, 10, -4 },
{ 54466, 10, -4 },
{ 74708, 10, -4 },
{ 54466, 10, -4 },
{ 84708, 10, -4 },
{ 99708, 10, -4 },
{ 89708, 10, -4 },
{ 4405, 10, -3 },
{ 23768, 10, -4 },
{ 28834, 10, -4 },
{ 59399, 10, -4 },
{ 99708, 10, -4 },
{ -6231, 10, -4 },
{ 38834, 10, -4 },
{ 16786, 10, -4 },
{ -24708, 10, -4 },
{ -54708, 10, -4 },
{ 5302, 10, -4 },
{ -45532, 10, -4 },
{ -52434, 10, -4 },
{ -15532, 10, -4 },
{ -22434, 10, -4 },
{ -30408, 10, -4 },
{ -13508, 10, -4 },
{ -9708, 10, -4 },
{ -43508, 10, -4 },
{ -82434, 10, -4 },
{ -75532, 10, -4 },
{ -69708, 10, -4 },
{ -73508, 10, -4 },
{ 29911, 10, -4 },
{ 2306, 10, -3 },
{ -30408, 10, -4 },
{ -408, 10, -4 },
{ -60408, 10, -4 },
{ 77808, 10, -4 },
{ 5643, 10, -4 },
{ 77808, 10, -4 },
{ 64959, 10, -4 },
{ 64959, 10, -4 },
{ 90908, 10, -4 },
{ 92808, 10, -4 },
{ 68632, 10, -4 },
{ 75534, 10, -4 },
{ -80782, 10, -4 },
{ -87685, 10, -4 },
{ 42204, 10, -4 },
{ -36978, 10, -4 },
{ -28508, 10, -4 },
{ -26239, 10, -4 },
{ -6978, 10, -4 },
{ 1492, 10, -4 },
{ 3761, 10, -4 },
{ 68508, 10, -4 },
{ -56239, 10, -4 },
{ -58508, 10, -4 },
{ -66978, 10, -4 },
{ 64959, 10, -4 },
{ 64959, 10, -4 },
{ 57524, 10, -4 },
{ -92808, 10, -4 },
{ 68508, 10, -4 },
{ -18508, 10, -4 },
{ -48508, 10, -4 },
{ 90908, 10, -4 },
{ 99708, 10, -4 },
{ 105908, 10, -4 },
{ 99708, 10, -4 },
{ 92808, 10, -4 },
{ -78508, 10, -4 },
{ 20626, 10, -4 },
{ 95908, 10, -4 },
{ -99708, 10, -4 },
{ 22635, 10, -4 },
{ 54006, 10, -4 },
{ 62457, 10, -4 },
{ 64792, 10, -4 },
{ 99708, 10, -4 },
{ 105908, 10, -4 },
{ 99708, 10, -4 },
{ -838, 10, -4 },
{ -929, 10, -3 },
{ -11624, 10, -4 },
{ 17783, 10, -4 },
{ 72808, 10, -4 },
{ 95908, 10, -4 },
{ 41934, 10, -4 },
{ 34901, 10, -4 },
{ 38786, 10, -4 },
{ 45034, 10, -4 },
{ 38882, 10, -4 },
{ 27042, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
25,
26,
27,
28,
29,
32,
33,
34,
35,
37,
38,
40,
41,
42,
43,
44,
45,
46,
46,
48,
50,
51,
54,
55,
55,
56,
56,
57,
60,
61,
66,
67,
68,
70,
72,
73
},
aid2 {
39,
1,
2,
3,
9,
1,
10,
3,
11,
2,
12,
58,
59,
62,
8,
13,
52,
50,
54,
15,
57,
69,
56,
65,
67,
60,
65,
60,
71,
8,
19,
71,
21,
75,
23,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 195, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 24
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 12
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07C3E000000000000000000000000000000000000003468
D1224000000000C15000001A00000800000D54B09803320EC00006008802A05200020200002420
000088014408C8193736821516A2714025E0150F9907CAEEFCEEC000030000180000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4,
5-dihydroxy-4-(hydroxymethyl)-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-me
thyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(
1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-6-[[(2S,4S,5S,6R)-4-[(2S,4R,5S
,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrah
ydropyran-2-yl]methyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[[(2R,4S,5S,6S)-4-[[(2R,4S,5S,6S)-4-[[(2R,4S,5S,6S)
-4,5-dihydroxy-4-(hydroxymethyl)-6-methyl-2-oxanyl]oxy]-5-hydroxy-6-methyl-2-o
xanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]oxy]-3-[(1S,3S,4R)-3,4-dihydroxy-1-meth
oxy-2-oxopentyl]-6-[[(2S,4S,5S,6R)-4-[[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-2-
oxanyl]oxy]-5-hydroxy-6-methyl-2-oxanyl]methyl]-8,9-dihydroxy-7-methyl-3,4-dih
ydro-2H-anthracen-1-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[(2R,4S,5S,6S)-4
-[(2R,4S,5S,6S)-4-[(2R,4S,5S,
6S)-4,5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-5-hydroxy-6-m
ethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[[(2S,4S,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-meth
yloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]methyl]-8,9-dihydroxy-7-methyl-3,4
-dihydro-2H-anthracen-1-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4,
5-dihydroxy-4-(hydroxymethyl)-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-y
l]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-
oxopentyl]-6-[[(2S,4S,5S,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]
oxy-5-hydroxy-6-methyloxan-2-yl]methyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-
anthracen-1-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-
(hydroxymethyl)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-5-oxidanyl-ox
an-2-yl]oxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-[(1S,3S,4R)-1-methoxy-3,4-bis(
oxidanyl)-2-oxidanylidene-pentyl]-7-methyl-6-[[(2S,4S,5S,6R)-6-methyl-4-[(2S,4
R,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]methyl]-
8,9-bis(oxidanyl)-3,4-dihydro-2H-anthracen-1-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-3-[(1S,3S,4R)-3,4-dihydroxy-2-keto-1-methoxy-pentyl]-
2-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyl-4-me
thylol-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-
hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2S,4S,5S,6R)-4-[(2S,4R,5S,6R)-4
,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropy
ran-2-yl]methyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C53H78O24/c1-19-26(11-29-13-32(44(60)22(4)69-29)7
4-35-14-31(56)43(59)21(3)70-35)9-27-10-28-12-30(50(68-8)49(65)42(58)20(2)55)51
(48(64)40(28)47(63)39(27)41(19)57)77-37-16-33(45(61)24(6)72-37)75-36-15-34(46(
62)23(5)71-36)76-38-17-53(67,18-54)52(66)25(7)73-38/h9-10,20-25,29-38,42-46,50
-52,54-63,66-67H,11-18H2,1-8H3/t20-,21-,22-,23+,24+,25+,29+,30?,31-,32+,33+,34
+,35+,36-,37-,38-,42+,43-,44+,45+,46+,50+,51+,52+,53+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YYLMAPWKLCSQNP-XGLGNMOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1098.48830335"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C53H78O24"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1099.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(CC(O1)CC2=CC3=CC4=C(C(=O)C(C(C4)C(C(=O)C(C(C)O)O)OC
)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(CO)O)C(=C3C(=C2C)O)O)OC8C
C(C(C(O8)C)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1[C@@H]([C@H](C[C@@H](O1)CC2=CC3=CC4=C(C(=O)[C@H](C
(C4)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@@H]5C[C@@H]([C@H]([C@@H](O5)C)O)O[C@
@H]6C[C@@H]([C@H]([C@@H](O6)C)O)O[C@@H]7C[C@@]([C@H]([C@@H](O7)C)O)(CO)O)C(=C3
C(=C2C)O)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 369, 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 "1098.48830335"
}
},
count {
heavy-atom 77,
atom-chiral 25,
atom-chiral-def 24,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}