PC-Compounds ::= {
{
id {
id cid 71264256
},
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
},
element {
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,
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,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
53,
53,
55,
55,
56,
56,
57,
57,
57,
58,
59,
59,
60,
60,
61,
61,
62,
62,
62,
63
},
aid2 {
34,
48,
40,
111,
43,
113,
48,
51,
49,
53,
50,
119,
52,
120,
53,
57,
54,
123,
54,
55,
59,
56,
128,
58,
129,
59,
62,
60,
135,
61,
136,
63,
137,
19,
21,
23,
33,
20,
29,
64,
22,
31,
36,
24,
30,
38,
25,
26,
65,
26,
66,
67,
27,
35,
34,
43,
44,
68,
69,
28,
39,
70,
32,
40,
45,
35,
71,
72,
32,
73,
74,
37,
75,
76,
77,
78,
79,
80,
81,
37,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
41,
92,
93,
42,
94,
42,
46,
47,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
49,
112,
50,
114,
52,
115,
52,
54,
116,
117,
55,
118,
56,
121,
58,
122,
58,
124,
125,
126,
60,
127,
61,
130,
63,
131,
63,
132,
133,
134
},
order {
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,
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,
single
}
},
stereo {
tetrahedral {
center 18,
above 19,
top 21,
bottom 23,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 20,
bottom 29,
below 64,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 22,
bottom 31,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 24,
bottom 30,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 25,
bottom 26,
below 65,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 34,
bottom 43,
below 44,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 24,
top 28,
bottom 39,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 27,
top 32,
bottom 40,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 1,
top 25,
bottom 37,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 2,
top 28,
bottom 42,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 48,
above 1,
top 4,
bottom 49,
below 112,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 48,
bottom 50,
below 114,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 6,
top 49,
bottom 52,
below 115,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 4,
top 52,
bottom 54,
below 116,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 50,
bottom 51,
below 117,
parity any,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 8,
bottom 55,
below 118,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 11,
top 53,
bottom 56,
below 121,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 12,
top 55,
bottom 58,
below 122,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 13,
top 56,
bottom 57,
below 126,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 11,
top 14,
bottom 60,
below 127,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 15,
top 59,
bottom 61,
below 130,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 16,
top 60,
bottom 63,
below 131,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 17,
top 61,
bottom 62,
below 134,
parity any,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 86424, 10, -4 },
{ 93112, 10, -4 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 77681, 10, -4 },
{ 6904, 10, -3 },
{ 6892, 10, -3 },
{ 77643, 10, -4 },
{ 7792, 10, -3 },
{ 86801, 10, -4 },
{ 68963, 10, -4 },
{ 78046, 10, -4 },
{ 86921, 10, -4 },
{ 68762, 10, -4 },
{ 77722, 10, -4 },
{ 60361, 10, -4 },
{ 86723, 10, -4 },
{ 59421, 10, -4 },
{ 86763, 10, -4 },
{ 87522, 10, -4 },
{ 68671, 10, -4 },
{ 60322, 10, -4 },
{ 60279, 10, -4 },
{ 59295, 10, -4 },
{ 87497, 10, -4 },
{ 59223, 10, -4 },
{ 77764, 10, -4 },
{ 59014, 10, -4 },
{ 68347, 10, -4 },
{ 88046, 10, -4 },
{ 83113, 10, -4 },
{ 86324, 10, -4 },
{ 53881, 10, -4 },
{ 49015, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 74398, 10, -4 },
{ 83314, 10, -4 },
{ 92921, 10, -4 },
{ 88824, 10, -4 },
{ 89079, 10, -4 },
{ 93017, 10, -4 },
{ 63466, 10, -4 },
{ 54251, 10, -4 },
{ 58263, 10, -4 },
{ 88791, 10, -4 },
{ 92836, 10, -4 },
{ 57398, 10, -4 },
{ 533, 10, -2 },
{ 92868, 10, -4 },
{ 88876, 10, -4 },
{ 88623, 10, -4 },
{ 93624, 10, -4 },
{ 86422, 10, -4 },
{ 74046, 10, -4 },
{ 54941, 10, -4 },
{ 634, 10, -2 },
{ 54922, 10, -4 },
{ 57158, 10, -4 },
{ 53199, 10, -4 },
{ 57137, 10, -4 },
{ 86444, 10, -4 },
{ 93607, 10, -4 },
{ 8855, 10, -3 },
{ 53095, 10, -4 },
{ 57246, 10, -4 },
{ 83128, 10, -4 },
{ 72302, 10, -4 },
{ 64319, 10, -4 },
{ 93855, 10, -4 },
{ 86922, 10, -4 },
{ 77767, 10, -4 },
{ 86254, 10, -4 },
{ 88458, 10, -4 },
{ 89486, 10, -4 },
{ 91657, 10, -4 },
{ 83162, 10, -4 },
{ 59202, 10, -4 },
{ 50699, 10, -4 },
{ 4856, 10, -3 },
{ 4892, 10, -3 },
{ 42816, 10, -4 },
{ 49111, 10, -4 },
{ 86424, 10, -4 },
{ 6538, 10, -3 },
{ 99312, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 3732, 10, -3 },
{ 7404, 10, -3 },
{ 45981, 10, -4 },
{ 3403, 10, -3 },
{ 827, 10, -2 },
{ 77331, 10, -4 },
{ 2, 10, 0 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 63301, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 63301, 10, -4 },
{ 108681, 10, -4 },
{ 117341, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 111972, 10, -4 },
{ 108681, 10, -4 },
{ 126002, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ -18322, 10, -4 },
{ 75222, 10, -4 },
{ -11406, 10, -4 },
{ -18322, 10, -4 },
{ -38322, 10, -4 },
{ -48322, 10, -4 },
{ -38322, 10, -4 },
{ -53322, 10, -4 },
{ -23322, 10, -4 },
{ -8323, 10, -4 },
{ -48322, 10, -4 },
{ -68322, 10, -4 },
{ -78322, 10, -4 },
{ -63322, 10, -4 },
{ -38322, 10, -4 },
{ -48322, 10, -4 },
{ -68322, 10, -4 },
{ 2868, 10, -3 },
{ 23646, 10, -4 },
{ 13231, 10, -4 },
{ 3868, 10, -3 },
{ 7988, 10, -4 },
{ 23646, 10, -4 },
{ 43646, 10, -4 },
{ -2861, 10, -4 },
{ 13231, 10, -4 },
{ 54061, 10, -4 },
{ 59373, 10, -4 },
{ 28613, 10, -4 },
{ 43783, 10, -4 },
{ 7988, 10, -4 },
{ 54199, 10, -4 },
{ 30454, 10, -4 },
{ -8323, 10, -4 },
{ 38613, 10, -4 },
{ 18264, 10, -4 },
{ -2861, 10, -4 },
{ 36981, 10, -4 },
{ 5923, 10, -3 },
{ 70222, 10, -4 },
{ 70078, 10, -4 },
{ 75611, 10, -4 },
{ -2784, 10, -4 },
{ -11483, 10, -4 },
{ 64473, 10, -4 },
{ 7866, 10, -3 },
{ 69924, 10, -4 },
{ -23322, 10, -4 },
{ -33322, 10, -4 },
{ -38322, 10, -4 },
{ -23322, 10, -4 },
{ -33322, 10, -4 },
{ -48322, 10, -4 },
{ -18322, 10, -4 },
{ -53322, 10, -4 },
{ -63322, 10, -4 },
{ -63322, 10, -4 },
{ -68322, 10, -4 },
{ -53322, 10, -4 },
{ -48322, 10, -4 },
{ -53322, 10, -4 },
{ -68322, 10, -4 },
{ -63322, 10, -4 },
{ 20526, 10, -4 },
{ 4929, 10, -4 },
{ 22656, 10, -4 },
{ 29507, 10, -4 },
{ 7418, 10, -4 },
{ 14362, 10, -4 },
{ 50837, 10, -4 },
{ 29666, 10, -4 },
{ 22779, 10, -4 },
{ 37938, 10, -4 },
{ 4482, 10, -3 },
{ 13848, 10, -4 },
{ 6998, 10, -4 },
{ 53115, 10, -4 },
{ 60028, 10, -4 },
{ 24352, 10, -4 },
{ 31554, 10, -4 },
{ 36556, 10, -4 },
{ -11412, 10, -4 },
{ 41692, 10, -4 },
{ 23621, 10, -4 },
{ 21385, 10, -4 },
{ 12907, 10, -4 },
{ -173, 10, -3 },
{ -8674, 10, -4 },
{ 30871, 10, -4 },
{ 35928, 10, -4 },
{ 43091, 10, -4 },
{ 60173, 10, -4 },
{ 53354, 10, -4 },
{ 67112, 10, -4 },
{ 80386, 10, -4 },
{ 80325, 10, -4 },
{ -619, 10, -4 },
{ 3313, 10, -4 },
{ -14624, 10, -4 },
{ -16828, 10, -4 },
{ -8342, 10, -4 },
{ 59139, 10, -4 },
{ 67634, 10, -4 },
{ 69806, 10, -4 },
{ 81842, 10, -4 },
{ 83981, 10, -4 },
{ 75478, 10, -4 },
{ 76123, 10, -4 },
{ 69828, 10, -4 },
{ 63725, 10, -4 },
{ 81422, 10, -4 },
{ -26423, 10, -4 },
{ -11358, 10, -4 },
{ -39522, 10, -4 },
{ -41422, 10, -4 },
{ -17122, 10, -4 },
{ -30222, 10, -4 },
{ -45222, 10, -4 },
{ -51422, 10, -4 },
{ -44522, 10, -4 },
{ -56422, 10, -4 },
{ -69522, 10, -4 },
{ -20222, 10, -4 },
{ -62246, 10, -4 },
{ -69149, 10, -4 },
{ -71422, 10, -4 },
{ -47122, 10, -4 },
{ -74522, 10, -4 },
{ -81422, 10, -4 },
{ -45222, 10, -4 },
{ -56422, 10, -4 },
{ -73072, 10, -4 },
{ -73072, 10, -4 },
{ -69522, 10, -4 },
{ -35222, 10, -4 },
{ -51422, 10, -4 },
{ -74522, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
18,
19,
20,
21,
22,
25,
27,
28,
34,
40,
48,
49,
50,
51,
52,
53,
55,
56,
58,
59,
60,
61,
63
},
aid2 {
33,
29,
36,
38,
26,
44,
39,
45,
1,
2,
1,
5,
6,
54,
7,
5,
11,
12,
13,
11,
15,
16,
17
}
}
}
}
}
},
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 { 173, 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 17
},
{
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 10
},
{
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 8
},
{
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
D1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140000811101600010422400005A0000F0003CAECFC4F8000000000000000C000060000
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 "5-[4,5-dihydroxy-3-(3,4,5-trihydroxytetrahydropyran-2-yl)o
xy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a
,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydr
opicen-3-yl]oxy]tetrahydropyran-2-carboxylic acid"
},
{
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 "5-[[4,5-dihydroxy-3-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxa
nyl]oxy]-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-he
ptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-
oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl
]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a
,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,1
4,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl
]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptam
ethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2
-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[4,5-bis(oxidanyl)-3-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-
oxan-2-yl]oxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxidany
l-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-bis(ox
idanyl)oxane-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-[4,5-dihydroxy-3-(3,4,5-trihydroxytetrahydropyran-2-yl)o
xy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[(9-hydroxy-4,6a,6b,8a,11,11,14b-h
eptamethyl-4-methylol-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-
3-yl)oxy]tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C46H74O17/c1-41(2)16-22-21-8-9-26-43(4)12-11-28(4
4(5,20-47)25(43)10-13-46(26,7)45(21,6)15-14-42(22,3)27(50)17-41)60-40-36(32(54
)31(53)34(61-40)37(56)57)63-39-35(30(52)24(49)19-59-39)62-38-33(55)29(51)23(48
)18-58-38/h8,22-36,38-40,47-55H,9-20H2,1-7H3,(H,56,57)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LSEXWHIJJSRJGA-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "898.49260089"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C46H74O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "899.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O
C6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)O
C6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)C)C"
},
{
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 { 275, 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 "898.49260089"
}
},
count {
heavy-atom 63,
atom-chiral 23,
atom-chiral-def 0,
atom-chiral-undef 23,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}