PC-Compounds ::= {
{
id {
id cid 70692512
},
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
},
element {
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,
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,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
55,
55,
57,
57,
58,
58,
59,
59,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
65,
66,
67,
67,
67
},
aid2 {
26,
44,
40,
50,
39,
112,
44,
50,
53,
51,
55,
52,
119,
54,
120,
55,
59,
56,
124,
56,
57,
62,
58,
129,
60,
130,
62,
65,
61,
133,
63,
136,
64,
140,
66,
141,
21,
22,
29,
35,
26,
27,
37,
23,
33,
68,
24,
34,
41,
30,
32,
69,
28,
31,
39,
44,
31,
70,
28,
36,
38,
71,
30,
72,
73,
74,
75,
76,
77,
40,
46,
47,
36,
78,
79,
42,
80,
81,
82,
83,
84,
85,
86,
87,
88,
43,
89,
90,
45,
91,
42,
92,
93,
94,
95,
96,
97,
45,
48,
49,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
51,
113,
52,
114,
54,
115,
54,
56,
116,
117,
57,
118,
58,
121,
60,
122,
60,
61,
123,
125,
126,
127,
63,
128,
64,
131,
66,
132,
66,
67,
134,
135,
137,
138,
139
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 21,
top 22,
bottom 29,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 27,
bottom 26,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 23,
bottom 33,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 22,
top 34,
bottom 24,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 23,
top 30,
bottom 32,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 28,
top 31,
bottom 39,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 21,
bottom 31,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 38,
bottom 27,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 3,
top 45,
bottom 25,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 2,
top 42,
bottom 32,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 2,
top 51,
bottom 5,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 6,
top 50,
bottom 52,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 54,
bottom 51,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 54,
bottom 56,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 8,
top 52,
bottom 53,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 6,
top 57,
bottom 9,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 12,
top 55,
bottom 58,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 13,
top 60,
bottom 57,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 9,
top 60,
bottom 61,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 14,
top 58,
bottom 59,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 12,
top 63,
bottom 15,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 17,
top 62,
bottom 64,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 18,
top 63,
bottom 66,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 15,
top 67,
bottom 66,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 19,
top 65,
bottom 64,
below 135,
parity counterclockwise,
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
},
conformers {
{
x {
{ 150575, 10, -4 },
{ 77331, 10, -4 },
{ 167589, 10, -4 },
{ 164948, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 124063, 10, -4 },
{ 133023, 10, -4 },
{ 115022, 10, -4 },
{ 105564, 10, -4 },
{ 105522, 10, -4 },
{ 150644, 10, -4 },
{ 140817, 10, -4 },
{ 133061, 10, -4 },
{ 140904, 10, -4 },
{ 124272, 10, -4 },
{ 114939, 10, -4 },
{ 142439, 10, -4 },
{ 958, 10, -2 },
{ 115062, 10, -4 },
{ 95887, 10, -4 },
{ 137063, 10, -4 },
{ 124143, 10, -4 },
{ 129567, 10, -4 },
{ 137719, 10, -4 },
{ 157875, 10, -4 },
{ 85991, 10, -4 },
{ 105602, 10, -4 },
{ 86035, 10, -4 },
{ 144774, 10, -4 },
{ 154948, 10, -4 },
{ 15492, 10, -3 },
{ 100867, 10, -4 },
{ 90867, 10, -4 },
{ 146999, 10, -4 },
{ 137443, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 107694, 10, -4 },
{ 105587, 10, -4 },
{ 1371, 10, -2 },
{ 132624, 10, -4 },
{ 126475, 10, -4 },
{ 130359, 10, -4 },
{ 110984, 10, -4 },
{ 118967, 10, -4 },
{ 139524, 10, -4 },
{ 136335, 10, -4 },
{ 112994, 10, -4 },
{ 10895, 10, -3 },
{ 99951, 10, -4 },
{ 91969, 10, -4 },
{ 137087, 10, -4 },
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{ 137039, 10, -4 },
{ 124238, 10, -4 },
{ 123749, 10, -4 },
{ 127425, 10, -4 },
{ 135386, 10, -4 },
{ 133943, 10, -4 },
{ 132227, 10, -4 },
{ 1596, 10, -2 },
{ 80628, 10, -4 },
{ 111802, 10, -4 },
{ 105626, 10, -4 },
{ 99402, 10, -4 },
{ 83967, 10, -4 },
{ 79922, 10, -4 },
{ 161079, 10, -4 },
{ 155269, 10, -4 },
{ 95522, 10, -4 },
{ 104008, 10, -4 },
{ 106212, 10, -4 },
{ 85474, 10, -4 },
{ 87809, 10, -4 },
{ 9626, 10, -3 },
{ 153044, 10, -4 },
{ 148379, 10, -4 },
{ 140955, 10, -4 },
{ 141661, 10, -4 },
{ 132899, 10, -4 },
{ 133226, 10, -4 },
{ 171876, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 6538, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 7404, 10, -3 },
{ 68671, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 3959, 10, -3 },
{ 3732, 10, -3 },
{ 4579, 10, -3 },
{ 77331, 10, -4 },
{ 54641, 10, -4 }
},
y {
{ 21433, 10, -4 },
{ 4055, 10, -4 },
{ 44575, 10, -4 },
{ 30387, 10, -4 },
{ 19055, 10, -4 },
{ -5945, 10, -4 },
{ 4055, 10, -4 },
{ 24055, 10, -4 },
{ -5945, 10, -4 },
{ 39055, 10, -4 },
{ 39055, 10, -4 },
{ -25945, 10, -4 },
{ -35945, 10, -4 },
{ -25945, 10, -4 },
{ -40945, 10, -4 },
{ 4055, 10, -4 },
{ -35945, 10, -4 },
{ -55945, 10, -4 },
{ -65945, 10, -4 },
{ 20198, 10, -4 },
{ 2551, 10, -3 },
{ 25372, 10, -4 },
{ 20056, 10, -4 },
{ 9206, 10, -4 },
{ 39452, 10, -4 },
{ 19246, 10, -4 },
{ 3551, 10, -3 },
{ 41715, 10, -4 },
{ 935, 10, -3 },
{ 3817, 10, -4 },
{ 3095, 10, -3 },
{ 3442, 10, -4 },
{ 35788, 10, -4 },
{ 25894, 10, -4 },
{ 20248, 10, -4 },
{ 40891, 10, -4 },
{ 16126, 10, -4 },
{ 51632, 10, -4 },
{ 4695, 10, -3 },
{ 9055, 10, -4 },
{ 30056, 10, -4 },
{ 20357, 10, -4 },
{ 59295, 10, -4 },
{ 30426, 10, -4 },
{ 56938, 10, -4 },
{ -5179, 10, -4 },
{ -5256, 10, -4 },
{ 69045, 10, -4 },
{ 66097, 10, -4 },
{ 9055, 10, -4 },
{ 4055, 10, -4 },
{ 9055, 10, -4 },
{ 24055, 10, -4 },
{ 19055, 10, -4 },
{ -10945, 10, -4 },
{ 34055, 10, -4 },
{ -20945, 10, -4 },
{ -25945, 10, -4 },
{ -10945, 10, -4 },
{ -20945, 10, -4 },
{ -5945, 10, -4 },
{ -35945, 10, -4 },
{ -40945, 10, -4 },
{ -50945, 10, -4 },
{ -50945, 10, -4 },
{ -55945, 10, -4 },
{ -55945, 10, -4 },
{ 29678, 10, -4 },
{ 706, 10, -4 },
{ 11602, 10, -4 },
{ 43638, 10, -4 },
{ 3555, 10, -4 },
{ 10529, 10, -4 },
{ -958, 10, -4 },
{ -896, 10, -4 },
{ 36422, 10, -4 },
{ 29865, 10, -4 },
{ 41633, 10, -4 },
{ 3475, 10, -3 },
{ 30576, 10, -4 },
{ 30699, 10, -4 },
{ 14048, 10, -4 },
{ 20272, 10, -4 },
{ 26448, 10, -4 },
{ 47091, 10, -4 },
{ 18269, 10, -4 },
{ 10308, 10, -4 },
{ 13984, 10, -4 },
{ 5655, 10, -3 },
{ 48754, 10, -4 },
{ 40995, 10, -4 },
{ 12166, 10, -4 },
{ 30032, 10, -4 },
{ 36256, 10, -4 },
{ 3008, 10, -3 },
{ 26202, 10, -4 },
{ 1932, 10, -3 },
{ 57654, 10, -4 },
{ 63129, 10, -4 },
{ -8321, 10, -4 },
{ -10525, 10, -4 },
{ -2038, 10, -4 },
{ -2198, 10, -4 },
{ -10649, 10, -4 },
{ -8315, 10, -4 },
{ 67665, 10, -4 },
{ 75089, 10, -4 },
{ 70424, 10, -4 },
{ 70642, 10, -4 },
{ 70314, 10, -4 },
{ 61552, 10, -4 },
{ 49054, 10, -4 },
{ 2855, 10, -4 },
{ 955, 10, -4 },
{ 12155, 10, -4 },
{ 27155, 10, -4 },
{ 25255, 10, -4 },
{ -4745, 10, -4 },
{ 7155, 10, -4 },
{ 30255, 10, -4 },
{ -27145, 10, -4 },
{ -29045, 10, -4 },
{ -4745, 10, -4 },
{ 45255, 10, -4 },
{ -27145, 10, -4 },
{ -4868, 10, -4 },
{ -11771, 10, -4 },
{ -32845, 10, -4 },
{ -39045, 10, -4 },
{ -22845, 10, -4 },
{ -44045, 10, -4 },
{ -57145, 10, -4 },
{ 7155, 10, -4 },
{ -47845, 10, -4 },
{ -59045, 10, -4 },
{ -39045, 10, -4 },
{ -50575, 10, -4 },
{ -59045, 10, -4 },
{ -61314, 10, -4 },
{ -62145, 10, -4 },
{ -69045, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
20,
21,
22,
23,
24,
25,
26,
28,
39,
40,
50,
51,
52,
53,
54,
55,
57,
58,
59,
60,
62,
63,
64,
65,
66
},
aid2 {
35,
37,
68,
41,
69,
31,
70,
71,
3,
2,
2,
6,
7,
56,
8,
6,
12,
13,
61,
14,
12,
17,
18,
67,
19
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 195, 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 "2021.05.07"
},
value ival 19
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371F07C3E000000000000000000000000000001200000003468
D1820480000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140000811101600010422400005E0000F0003CAECFCCF8000000000000000C000060000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]
oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,2
0S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1
.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]tetrahydropyran-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 "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hyd
roxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxa
nyl]oxy]-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,
4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.0
11,16]tetracos-7-en-14-yl]oxy]-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[(2<
I>S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethy
l)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-m
ethyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en
-14-yl]oxy]oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydr
oxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl
]oxy-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)-2-hydroxy-4,4,11
,15,15,19,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,1
6]tetracos-7-en-14-yl]oxy]oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R
)-4,4,11,15,15,19,20-heptamethyl-2-oxidanyl-23-oxidanylidene-22-oxahexacyclo[1
9.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]-5-[(2S,3R,4S,5S,6R)-6-
(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy
-4,5-bis(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S,3S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methy
lol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tet
rahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[(1S,2S,6S,10R,11R,14S,16R,19R,20S,21R)
-2-hydroxy-23-keto-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.
07,20.010,19.011,16]tetracos-7-en-14-yl]oxy]tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C48H74O19/c1-19-28(51)30(53)34(57)39(61-19)66-36-
31(54)29(52)22(18-49)62-40(36)67-37-33(56)32(55)35(38(58)59)65-41(37)63-26-12-
13-45(6)23(44(26,4)5)11-14-46(7)24(45)10-9-20-21-15-43(2,3)16-25(50)48(21)17-2
7(47(20,46)8)64-42(48)60/h9,19,21-37,39-41,49-57H,10-18H2,1-8H3,(H,58,59)/t19-
,21-,22+,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-,4
1+,45-,46+,47-,48-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AWTHZEOIPVQIPV-HKYWGOISSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "954.48243013"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H74O19"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "955.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC
6(C5CC=C7C6(C8CC9(C7CC(CC9O)(C)C)C(=O)O8)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([
C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C
@@]6([C@@H]5CC=C7[C@]6([C@H]8C[C@@]9([C@H]7CC(C[C@@H]9O)(C)C)C(=O)O8)C)C)C)C(=
O)O)O)O)CO)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 "2021.05.07"
},
value fval { 301, 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 "954.48243013"
}
},
count {
heavy-atom 67,
atom-chiral 25,
atom-chiral-def 25,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}