PC-Compounds ::= {
{
id {
id cid 439207
},
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
},
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,
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
}
},
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,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56
},
aid2 {
28,
31,
27,
38,
31,
33,
34,
37,
37,
39,
32,
45,
38,
46,
29,
86,
30,
87,
42,
50,
45,
52,
35,
92,
36,
93,
40,
96,
41,
97,
43,
98,
44,
99,
47,
100,
48,
101,
49,
102,
50,
104,
51,
103,
53,
105,
54,
106,
55,
107,
56,
108,
28,
29,
57,
34,
58,
30,
59,
31,
60,
61,
35,
39,
62,
40,
42,
63,
64,
65,
36,
66,
37,
67,
68,
41,
69,
53,
70,
47,
71,
43,
72,
54,
73,
44,
74,
46,
75,
48,
76,
55,
77,
50,
78,
49,
79,
51,
80,
81,
52,
82,
56,
83,
84,
85,
88,
89,
90,
91,
94,
95
},
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
}
},
stereo {
tetrahedral {
center 27,
above 2,
top 29,
bottom 28,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 27,
bottom 34,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 8,
top 27,
bottom 30,
below 59,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 9,
top 31,
bottom 29,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 30,
bottom 3,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 6,
top 35,
bottom 39,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 3,
top 40,
bottom 42,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 12,
top 32,
bottom 36,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 13,
top 37,
bottom 35,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 4,
top 5,
bottom 36,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 2,
top 7,
bottom 41,
below 69,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 5,
top 32,
bottom 53,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 14,
top 33,
bottom 47,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 15,
top 38,
bottom 43,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 10,
top 33,
bottom 54,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 16,
top 44,
bottom 41,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 17,
top 43,
bottom 46,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 6,
top 11,
bottom 48,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 7,
top 44,
bottom 55,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 18,
top 50,
bottom 40,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 19,
top 45,
bottom 49,
below 79,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 20,
top 51,
bottom 48,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 10,
top 47,
bottom 21,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 22,
top 49,
bottom 52,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 11,
top 51,
bottom 56,
below 83,
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
},
conformers {
{
x {
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 129292, 10, -4 },
{ 120632, 10, -4 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 146613, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 94651, 10, -4 },
{ 146613, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 129292, 10, -4 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 68671, 10, -4 },
{ 129292, 10, -4 },
{ 94651, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 68671, 10, -4 },
{ 137953, 10, -4 },
{ 85991, 10, -4 },
{ 120632, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 103312, 10, -4 },
{ 137953, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 129292, 10, -4 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 97942, 10, -4 },
{ 103312, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 126002, 10, -4 },
{ 63301, 10, -4 },
{ 134662, 10, -4 },
{ 92531, 10, -4 },
{ 88546, 10, -4 },
{ 71962, 10, -4 },
{ 85991, 10, -4 },
{ 85991, 10, -4 },
{ 89282, 10, -4 },
{ 68671, 10, -4 },
{ 137953, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 85991, 10, -4 },
{ 100021, 10, -4 },
{ 5135, 10, -3 },
{ 108681, 10, -4 },
{ 143322, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 134662, 10, -4 },
{ 3403, 10, -3 },
{ 48059, 10, -4 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 117341, 10, -4 },
{ 129292, 10, -4 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 114092, 10, -4 },
{ 118078, 10, -4 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 151982, 10, -4 },
{ 71962, 10, -4 },
{ 77331, 10, -4 },
{ 89282, 10, -4 },
{ 146613, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 123923, 10, -4 },
{ 6538, 10, -3 },
{ 103312, 10, -4 },
{ 117341, 10, -4 },
{ 3403, 10, -3 }
},
y {
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 5, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 5, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -25, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ -1, 10, 0 },
{ 19, 10, -2 },
{ -112, 10, -2 },
{ 131, 10, -2 },
{ 112, 10, -2 },
{ -19, 10, -2 },
{ -319, 10, -2 },
{ -169, 10, -2 },
{ -4174, 10, -4 },
{ -11077, 10, -4 },
{ -431, 10, -2 },
{ -412, 10, -2 },
{ -188, 10, -2 },
{ 169, 10, -2 },
{ -188, 10, -2 },
{ -188, 10, -2 },
{ 281, 10, -2 },
{ -281, 10, -2 },
{ 412, 10, -2 },
{ 431, 10, -2 },
{ -412, 10, -2 },
{ 319, 10, -2 },
{ -319, 10, -2 },
{ -431, 10, -2 },
{ -319, 10, -2 },
{ -431, 10, -2 },
{ -188, 10, -2 },
{ -169, 10, -2 },
{ -18923, 10, -4 },
{ -25826, 10, -4 },
{ 231, 10, -2 },
{ 162, 10, -2 },
{ -1525, 10, -3 },
{ -1525, 10, -3 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ -531, 10, -2 },
{ -369, 10, -2 },
{ -11077, 10, -4 },
{ -4174, 10, -4 },
{ -231, 10, -2 },
{ 231, 10, -2 },
{ 462, 10, -2 },
{ 531, 10, -2 },
{ -462, 10, -2 },
{ -531, 10, -2 },
{ -369, 10, -2 },
{ -231, 10, -2 },
{ -531, 10, -2 },
{ -69, 10, -2 },
{ -312, 10, -2 },
{ 531, 10, -2 },
{ 12, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
27,
28,
29,
30,
31,
32,
33,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
aid2 {
2,
34,
8,
9,
3,
6,
3,
12,
13,
4,
2,
53,
14,
15,
54,
16,
17,
6,
55,
18,
19,
20,
21,
22,
56
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 121, 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 "2021.10.14"
},
value ival 26
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 17
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 13
},
{
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 '00000371F0783E000000000000000000000000000000000000002448
91224000000000000000001A00000800000814B080030008000006000000000000000000000000
00000000000000111002000000224000050000070001C0600C0000000000000000000000000000
000000000000000000'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 "(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-
4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro
pyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydr
opyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)t
etrahydropyran-3-yl]oxy-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,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)
-4,5-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxany
l]oxy]-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-2
-oxanyl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethy
l)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<
I>R,3S,4R,5R,6S)-6-[[(2R,3S,4
R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)o
xan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-
4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-
yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxan
e-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,3S,4R,5R,6S)-2-(
hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,
6-tris(oxidanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris
(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]methoxy]-4,5-bis(oxidanyl)o
xan-3-yl]oxy-oxane-3,4,5-triol"
},
{
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,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-
4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-
2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]
oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-y
l]oxy-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/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24
-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)1
7(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8
-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,2
8-,29-,30-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WMGFVAGNIYUEEP-WUYNJSITSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -106, 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 "828.27468176"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H52O26"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "828.7"
},
{
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)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4
O)O)O)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)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)O[C@@H]2[C@H](O[C@@H]
([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([
C@@H]([C@H]4O)O)O)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)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 { 427, 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 "828.27468176"
}
},
count {
heavy-atom 56,
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
}
}
}