PC-Compounds ::= {
{
id {
id cid 71301222
},
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
},
element {
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,
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,
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,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
39,
39,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
56,
56,
57,
58,
58,
59,
59,
59,
60,
61,
61,
61,
62,
62,
63,
63,
65,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
70,
71,
71,
72,
72,
72,
73,
74,
74,
75,
75,
75,
76,
77,
77
},
aid2 {
38,
116,
40,
54,
46,
55,
48,
57,
49,
123,
50,
125,
54,
59,
56,
63,
55,
57,
58,
134,
60,
68,
63,
72,
64,
145,
64,
68,
75,
67,
150,
69,
154,
71,
155,
73,
156,
74,
159,
76,
160,
77,
161,
25,
27,
29,
39,
26,
36,
78,
28,
37,
42,
30,
35,
45,
33,
34,
79,
33,
80,
81,
31,
41,
32,
43,
82,
38,
46,
49,
83,
84,
40,
50,
51,
38,
85,
86,
41,
87,
88,
44,
89,
90,
91,
92,
93,
94,
44,
95,
96,
97,
98,
99,
47,
100,
101,
102,
103,
104,
105,
106,
48,
107,
48,
52,
53,
108,
109,
110,
111,
112,
113,
114,
115,
117,
118,
119,
120,
121,
122,
56,
124,
61,
58,
126,
62,
60,
127,
60,
64,
128,
129,
130,
131,
132,
65,
66,
67,
133,
135,
136,
137,
70,
138,
69,
139,
71,
140,
73,
141,
142,
143,
144,
74,
146,
73,
147,
148,
149,
76,
151,
76,
77,
152,
153,
157,
158
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 25,
top 29,
bottom 27,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 26,
bottom 36,
below 78,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 25,
top 37,
bottom 28,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 24,
top 30,
bottom 35,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 26,
top 33,
bottom 34,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 32,
bottom 43,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 31,
top 38,
bottom 46,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 28,
top 50,
bottom 40,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 1,
top 32,
bottom 35,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 2,
top 44,
bottom 34,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 3,
top 48,
bottom 32,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 4,
top 46,
bottom 47,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 2,
top 56,
bottom 7,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 8,
top 54,
bottom 58,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 11,
top 56,
bottom 60,
below 127,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 7,
top 60,
bottom 64,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 12,
top 58,
bottom 59,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 8,
top 67,
bottom 13,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 17,
top 63,
bottom 69,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 12,
top 71,
bottom 16,
below 140,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 18,
top 73,
bottom 67,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 19,
top 68,
bottom 74,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 20,
top 69,
bottom 72,
below 149,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 21,
top 76,
bottom 71,
below 151,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 16,
top 76,
bottom 77,
below 152,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 22,
top 74,
bottom 75,
below 153,
parity clockwise,
type tetrahedral
},
planar {
left 62,
ltop 57,
lbottom 65,
right 66,
rtop 70,
rbottom 138,
parity any,
type planar
}
},
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
},
conformers {
{
x {
{ 114494, 10, -4 },
{ 87741, 10, -4 },
{ 105495, 10, -4 },
{ 8734, 10, -3 },
{ 111733, 10, -4 },
{ 112182, 10, -4 },
{ 7042, 10, -3 },
{ 87741, 10, -4 },
{ 96834, 10, -4 },
{ 7002, 10, -3 },
{ 7042, 10, -3 },
{ 531, 10, -2 },
{ 7908, 10, -3 },
{ 531, 10, -2 },
{ 4444, 10, -3 },
{ 531, 10, -2 },
{ 105061, 10, -4 },
{ 105061, 10, -4 },
{ 331, 10, -2 },
{ 87741, 10, -4 },
{ 231, 10, -2 },
{ 33101, 10, -4 },
{ 481, 10, -2 },
{ 96751, 10, -4 },
{ 8811, 10, -3 },
{ 8799, 10, -3 },
{ 96713, 10, -4 },
{ 96991, 10, -4 },
{ 105871, 10, -4 },
{ 88033, 10, -4 },
{ 87833, 10, -4 },
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{ 105991, 10, -4 },
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{ 105793, 10, -4 },
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{ 78491, 10, -4 },
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{ 105394, 10, -4 },
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{ 102183, 10, -4 },
{ 68085, 10, -4 },
{ 72951, 10, -4 },
{ 7908, 10, -3 },
{ 105495, 10, -4 },
{ 7908, 10, -3 },
{ 78642, 10, -4 },
{ 7042, 10, -3 },
{ 6176, 10, -3 },
{ 6176, 10, -3 },
{ 114155, 10, -4 },
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{ 531, 10, -2 },
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{ 48101, 10, -4 },
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{ 381, 10, -2 },
{ 7908, 10, -3 },
{ 87741, 10, -4 },
{ 331, 10, -2 },
{ 481, 10, -2 },
{ 38101, 10, -4 },
{ 531, 10, -2 },
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{ 111991, 10, -4 },
{ 107894, 10, -4 },
{ 82536, 10, -4 },
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{ 112087, 10, -4 },
{ 107861, 10, -4 },
{ 111906, 10, -4 },
{ 73321, 10, -4 },
{ 77333, 10, -4 },
{ 76468, 10, -4 },
{ 7237, 10, -3 },
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{ 107693, 10, -4 },
{ 112694, 10, -4 },
{ 105493, 10, -4 },
{ 93116, 10, -4 },
{ 74011, 10, -4 },
{ 8247, 10, -3 },
{ 73992, 10, -4 },
{ 76228, 10, -4 },
{ 72166, 10, -4 },
{ 76316, 10, -4 },
{ 7227, 10, -3 },
{ 76208, 10, -4 },
{ 105514, 10, -4 },
{ 112677, 10, -4 },
{ 107621, 10, -4 },
{ 96822, 10, -4 },
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{ 106185, 10, -4 },
{ 101354, 10, -4 },
{ 112925, 10, -4 },
{ 105992, 10, -4 },
{ 96837, 10, -4 },
{ 105324, 10, -4 },
{ 107528, 10, -4 },
{ 119863, 10, -4 },
{ 6799, 10, -3 },
{ 61886, 10, -4 },
{ 68181, 10, -4 },
{ 78272, 10, -4 },
{ 69769, 10, -4 },
{ 6763, 10, -3 },
{ 117851, 10, -4 },
{ 8445, 10, -3 },
{ 118382, 10, -4 },
{ 7908, 10, -3 },
{ 65051, 10, -4 },
{ 6176, 10, -3 },
{ 56391, 10, -4 },
{ 117255, 10, -4 },
{ 119524, 10, -4 },
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{ 6732, 10, -3 },
{ 90327, 10, -4 },
{ 92531, 10, -4 },
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{ 10177, 10, -3 },
{ 45, 10, -1 },
{ 96401, 10, -4 },
{ 75989, 10, -4 },
{ 69741, 10, -4 },
{ 63589, 10, -4 },
{ 4773, 10, -3 },
{ 319, 10, -2 },
{ 72975, 10, -4 },
{ 7696, 10, -3 },
{ 82371, 10, -4 },
{ 110431, 10, -4 },
{ 3, 10, 0 },
{ 543, 10, -2 },
{ 41201, 10, -4 },
{ 105061, 10, -4 },
{ 269, 10, -2 },
{ 9311, 10, -3 },
{ 57849, 10, -4 },
{ 57849, 10, -4 },
{ 2, 10, 0 },
{ 269, 10, -2 },
{ 419, 10, -2 }
},
y {
{ 42273, 10, -4 },
{ -35249, 10, -4 },
{ 58296, 10, -4 },
{ 68685, 10, -4 },
{ 5528, 10, -3 },
{ -28332, 10, -4 },
{ -35249, 10, -4 },
{ -55249, 10, -4 },
{ 73296, 10, -4 },
{ 68551, 10, -4 },
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{ -70249, 10, -4 },
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{ -85249, 10, -4 },
{ -55248, 10, -4 },
{ -95249, 10, -4 },
{ -7257, 10, -3 },
{ -8989, 10, -3 },
{ -9855, 10, -3 },
{ 11753, 10, -4 },
{ 672, 10, -3 },
{ -3696, 10, -4 },
{ 21753, 10, -4 },
{ -8939, 10, -4 },
{ 672, 10, -3 },
{ 2672, 10, -3 },
{ 37134, 10, -4 },
{ 42446, 10, -4 },
{ -3696, 10, -4 },
{ -19788, 10, -4 },
{ 26857, 10, -4 },
{ 11686, 10, -4 },
{ -8939, 10, -4 },
{ 37273, 10, -4 },
{ 13528, 10, -4 },
{ -25249, 10, -4 },
{ 21686, 10, -4 },
{ 1338, 10, -4 },
{ 42304, 10, -4 },
{ -19788, 10, -4 },
{ 20055, 10, -4 },
{ 53296, 10, -4 },
{ 53152, 10, -4 },
{ 58685, 10, -4 },
{ 47546, 10, -4 },
{ -19711, 10, -4 },
{ -28409, 10, -4 },
{ 52998, 10, -4 },
{ 61734, 10, -4 },
{ -40249, 10, -4 },
{ 68296, 10, -4 },
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{ 73618, 10, -4 },
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{ -40249, 10, -4 },
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{ 88684, 10, -4 },
{ 8855, 10, -3 },
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{ 9855, 10, -3 },
{ -6391, 10, -3 },
{ -80249, 10, -4 },
{ -85249, 10, -4 },
{ -7257, 10, -3 },
{ -8123, 10, -3 },
{ -8123, 10, -3 },
{ -8989, 10, -3 },
{ 3599, 10, -4 },
{ -11997, 10, -4 },
{ 573, 10, -3 },
{ 12581, 10, -4 },
{ 33911, 10, -4 },
{ -9508, 10, -4 },
{ -2564, 10, -4 },
{ 21012, 10, -4 },
{ 27894, 10, -4 },
{ 1274, 10, -3 },
{ 5852, 10, -4 },
{ -3078, 10, -4 },
{ -9929, 10, -4 },
{ 34163, 10, -4 },
{ 7426, 10, -4 },
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{ -85905, 10, -4 },
{ -77939, 10, -4 },
{ -8989, 10, -3 },
{ -9855, 10, -3 }
},
style {
annotation {
wedge-up,
wavy,
wedge-up,
wedge-down,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
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wedge-down,
crossed,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
24,
25,
26,
27,
28,
31,
32,
34,
38,
40,
46,
48,
54,
56,
58,
59,
60,
62,
63,
67,
68,
69,
71,
73,
74,
75,
76
},
aid2 {
39,
36,
42,
45,
33,
43,
49,
51,
1,
2,
3,
4,
2,
8,
11,
64,
12,
66,
8,
17,
12,
18,
19,
20,
21,
77,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
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release "2021.10.14"
},
value fval { 224, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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release "2021.10.14"
},
value ival 23
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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release "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
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datatype uint,
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source "Xemistry GmbH",
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},
value ival 15
},
{
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
D1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140004811141600210422500005A0000F2183CAECFC4F8000000000000000C000060000
308000000000000000'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 "(2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-ace
toxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-meth
ylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl
]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahyd
ropyran-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tet
rahydropyran-2-carboxylic acid"
},
{
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 "(2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-ace
tyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-me
thyl-1-oxobut-2-enoxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen
-3-yl]oxy]-4-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2
-oxanyl]oxy]-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanecarboxyli
c acid"
},
{
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 "(2S,3S,5R,6R)-6-[[(3S,4
S,6aR,6bS,8R,8aR,9R
,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydr
oxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2
-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecah
ydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6
R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R
,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid"
},
{
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 "(2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-ace
tyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-me
thylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-
yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2
-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid"
},
{
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 "(2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-ace
tyloxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-
enoyloxy)-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3
-yl]oxy]-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]o
xy-4-oxidanyl-5-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2-carbo
xylic acid"
},
{
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 "(2S,3S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-ace
toxy-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-4,8a-d
imethylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-
hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]o
xy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2
-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C54H84O23/c1-10-23(2)45(69)77-42-43(71-24(3)58)54
(22-57)26(17-49(42,4)5)25-11-12-30-50(6)15-14-32(51(7,21-56)29(50)13-16-52(30,
8)53(25,9)18-31(54)60)73-48-40(75-46-36(64)33(61)27(59)20-70-46)38(66)39(41(76
-48)44(67)68)74-47-37(65)35(63)34(62)28(19-55)72-47/h10-11,26-43,46-48,55-57,5
9-66H,12-22H2,1-9H3,(H,67,68)/t26?,27-,28-,29?,30?,31-,32+,33+,34-,35+,36-,37-
,38?,39+,40-,41+,42+,43+,46+,47+,48-,50+,51-,52-,53-,54+/m1/s1"
},
{
urn {
label "InChIKey",
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datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MLLNRQWNTKNRGQ-WINHRHAHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 10, -1 }
},
{
urn {
label "Mass",
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datatype string,
version "2.2",
software "PubChem",
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release "2021.10.14"
},
value sval "1100.54033892"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C54H84O23"
},
{
urn {
label "Molecular Weight",
datatype string,
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software "PubChem",
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release "2021.10.14"
},
value sval "1101.2"
},
{
urn {
label "SMILES",
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datatype string,
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software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC
2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(CO8)O)O)O)
C)CO)OC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@
]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H](C([C@@H]([C@H](O6)C(=O)O)O[C@H
]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O
)C)C)C2CC1(C)C)C)O)CO)OC(=O)C"
},
{
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 { 368, 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 "1100.54033892"
}
},
count {
heavy-atom 77,
atom-chiral 26,
atom-chiral-def 22,
atom-chiral-undef 4,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}