PC-Compounds ::= {
{
id {
id cid 56843880
},
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
},
element {
k,
na,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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
},
charge {
{
aid 1,
value 1
},
{
aid 2,
value 1
},
{
aid 19,
value 1
}
}
},
bonds {
aid1 {
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
19,
20,
20,
20,
20,
21,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
51,
51,
52,
52,
53,
53,
53,
54,
55,
55,
57,
57,
58,
58,
59,
59,
59,
60
},
aid2 {
34,
50,
35,
50,
53,
49,
108,
49,
51,
55,
52,
113,
54,
114,
55,
59,
56,
118,
56,
57,
120,
58,
121,
60,
122,
61,
123,
61,
124,
125,
126,
127,
22,
23,
25,
36,
22,
24,
32,
38,
35,
62,
28,
31,
39,
26,
27,
63,
27,
64,
65,
34,
44,
45,
66,
67,
29,
40,
30,
41,
68,
33,
42,
47,
33,
69,
70,
37,
71,
72,
73,
74,
37,
75,
40,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
43,
88,
89,
46,
90,
91,
46,
48,
49,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
51,
106,
52,
107,
54,
109,
54,
56,
110,
111,
57,
112,
58,
115,
60,
116,
60,
61,
117,
119
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 20,
above 22,
top 25,
bottom 23,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 22,
top 32,
bottom 24,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 21,
bottom 35,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 20,
top 28,
bottom 31,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 27,
bottom 26,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 28,
top 30,
bottom 41,
below 68,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 33,
bottom 42,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 3,
top 37,
bottom 26,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 41,
top 46,
bottom 48,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 3,
top 5,
bottom 51,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 8,
top 50,
bottom 52,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 9,
top 54,
bottom 51,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 5,
top 54,
bottom 56,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 10,
top 52,
bottom 53,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 8,
top 57,
bottom 11,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 14,
top 55,
bottom 58,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 15,
top 60,
bottom 57,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 11,
top 60,
bottom 61,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 16,
top 58,
bottom 59,
below 119,
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
},
conformers {
{
x {
{ 25495, 10, -4 },
{ 0, 10, 0 },
{ 9966, 10, -3 },
{ 82709, 10, -4 },
{ 82339, 10, -4 },
{ 89736, 10, -4 },
{ 74872, 10, -4 },
{ 9966, 10, -3 },
{ 82339, 10, -4 },
{ 65019, 10, -4 },
{ 91, 10, -1 },
{ 56359, 10, -4 },
{ 65019, 10, -4 },
{ 11698, 10, -3 },
{ 11698, 10, -3 },
{ 9966, 10, -3 },
{ 82339, 10, -4 },
{ 73679, 10, -4 },
{ 151, 10, -1 },
{ 108671, 10, -4 },
{ 99909, 10, -4 },
{ 10003, 10, -3 },
{ 108632, 10, -4 },
{ 10891, 10, -3 },
{ 11779, 10, -3 },
{ 109035, 10, -4 },
{ 11791, 10, -3 },
{ 99952, 10, -4 },
{ 99752, 10, -4 },
{ 108712, 10, -4 },
{ 117712, 10, -4 },
{ 9041, 10, -3 },
{ 117753, 10, -4 },
{ 9966, 10, -3 },
{ 9135, 10, -3 },
{ 118512, 10, -4 },
{ 90284, 10, -4 },
{ 91268, 10, -4 },
{ 118487, 10, -4 },
{ 91312, 10, -4 },
{ 90212, 10, -4 },
{ 108754, 10, -4 },
{ 90003, 10, -4 },
{ 119035, 10, -4 },
{ 114102, 10, -4 },
{ 99336, 10, -4 },
{ 117314, 10, -4 },
{ 80005, 10, -4 },
{ 8487, 10, -3 },
{ 91, 10, -1 },
{ 91, 10, -1 },
{ 82339, 10, -4 },
{ 73679, 10, -4 },
{ 73679, 10, -4 },
{ 9966, 10, -3 },
{ 65019, 10, -4 },
{ 10832, 10, -3 },
{ 10832, 10, -3 },
{ 91, 10, -1 },
{ 9966, 10, -3 },
{ 82339, 10, -4 },
{ 107374, 10, -4 },
{ 116304, 10, -4 },
{ 12391, 10, -3 },
{ 119813, 10, -4 },
{ 120068, 10, -4 },
{ 124006, 10, -4 },
{ 92491, 10, -4 },
{ 11978, 10, -3 },
{ 123825, 10, -4 },
{ 88387, 10, -4 },
{ 8429, 10, -3 },
{ 123857, 10, -4 },
{ 119866, 10, -4 },
{ 94285, 10, -4 },
{ 119612, 10, -4 },
{ 124613, 10, -4 },
{ 117412, 10, -4 },
{ 84189, 10, -4 },
{ 88127, 10, -4 },
{ 94389, 10, -4 },
{ 85911, 10, -4 },
{ 88148, 10, -4 },
{ 117434, 10, -4 },
{ 124597, 10, -4 },
{ 11954, 10, -3 },
{ 8593, 10, -3 },
{ 84085, 10, -4 },
{ 88235, 10, -4 },
{ 114858, 10, -4 },
{ 110867, 10, -4 },
{ 119083, 10, -4 },
{ 125235, 10, -4 },
{ 118987, 10, -4 },
{ 108757, 10, -4 },
{ 117243, 10, -4 },
{ 119447, 10, -4 },
{ 103291, 10, -4 },
{ 95308, 10, -4 },
{ 120475, 10, -4 },
{ 122647, 10, -4 },
{ 114152, 10, -4 },
{ 79909, 10, -4 },
{ 73805, 10, -4 },
{ 801, 10, -2 },
{ 96369, 10, -4 },
{ 91, 10, -1 },
{ 86554, 10, -4 },
{ 7697, 10, -3 },
{ 73679, 10, -4 },
{ 6831, 10, -3 },
{ 9429, 10, -3 },
{ 7697, 10, -3 },
{ 65019, 10, -4 },
{ 11369, 10, -3 },
{ 10832, 10, -3 },
{ 8563, 10, -3 },
{ 50989, 10, -4 },
{ 9429, 10, -3 },
{ 11698, 10, -3 },
{ 12235, 10, -3 },
{ 105029, 10, -4 },
{ 87709, 10, -4 },
{ 156369, 10, -4 },
{ 14563, 10, -3 },
{ 1479, 10, -2 },
{ 1541, 10, -2 }
},
y {
{ 8452, 10, -3 },
{ 8452, 10, -3 },
{ 631, 10, -2 },
{ 105002, 10, -4 },
{ 631, 10, -2 },
{ 168819, 10, -4 },
{ 159928, 10, -4 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 8707, 10, -3 },
{ 110102, 10, -4 },
{ 94653, 10, -4 },
{ 105069, 10, -4 },
{ 120102, 10, -4 },
{ 8941, 10, -3 },
{ 105069, 10, -4 },
{ 78561, 10, -4 },
{ 94653, 10, -4 },
{ 125069, 10, -4 },
{ 135483, 10, -4 },
{ 140795, 10, -4 },
{ 125206, 10, -4 },
{ 8941, 10, -3 },
{ 135622, 10, -4 },
{ 731, 10, -2 },
{ 110035, 10, -4 },
{ 111877, 10, -4 },
{ 78561, 10, -4 },
{ 99687, 10, -4 },
{ 118404, 10, -4 },
{ 120035, 10, -4 },
{ 140653, 10, -4 },
{ 151645, 10, -4 },
{ 151501, 10, -4 },
{ 78638, 10, -4 },
{ 6994, 10, -3 },
{ 157034, 10, -4 },
{ 145895, 10, -4 },
{ 151346, 10, -4 },
{ 160083, 10, -4 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 100791, 10, -4 },
{ 85217, 10, -4 },
{ 104079, 10, -4 },
{ 11093, 10, -3 },
{ 88841, 10, -4 },
{ 95785, 10, -4 },
{ 131064, 10, -4 },
{ 119361, 10, -4 },
{ 126243, 10, -4 },
{ 95271, 10, -4 },
{ 8842, 10, -3 },
{ 134537, 10, -4 },
{ 141451, 10, -4 },
{ 7001, 10, -3 },
{ 105775, 10, -4 },
{ 112977, 10, -4 },
{ 117978, 10, -4 },
{ 79693, 10, -4 },
{ 72749, 10, -4 },
{ 105044, 10, -4 },
{ 102807, 10, -4 },
{ 94329, 10, -4 },
{ 112294, 10, -4 },
{ 117351, 10, -4 },
{ 124514, 10, -4 },
{ 123115, 10, -4 },
{ 141596, 10, -4 },
{ 134776, 10, -4 },
{ 150561, 10, -4 },
{ 157474, 10, -4 },
{ 72438, 10, -4 },
{ 78686, 10, -4 },
{ 84838, 10, -4 },
{ 66798, 10, -4 },
{ 64594, 10, -4 },
{ 73081, 10, -4 },
{ 161809, 10, -4 },
{ 161747, 10, -4 },
{ 140562, 10, -4 },
{ 149057, 10, -4 },
{ 151228, 10, -4 },
{ 157546, 10, -4 },
{ 151251, 10, -4 },
{ 145147, 10, -4 },
{ 55, 10, -1 },
{ 419, 10, -2 },
{ 17414, 10, -3 },
{ 4, 10, 0 },
{ 643, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 369, 10, -2 },
{ 25, 10, -1 },
{ 119, 10, -2 },
{ 212, 10, -2 },
{ 612, 10, -2 },
{ 1, 10, 0 },
{ 393, 10, -2 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 9017, 10, -3 },
{ 8397, 10, -3 },
{ 92439, 10, -4 },
{ 81701, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
20,
21,
22,
23,
24,
29,
30,
34,
43,
50,
51,
52,
53,
54,
55,
57,
58,
59,
60
},
aid2 {
36,
38,
62,
39,
63,
68,
47,
3,
48,
3,
8,
9,
56,
10,
8,
14,
15,
61,
16
}
}
}
}
}
},
charge 3,
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 { 173, 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 16
},
{
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 9
},
{
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 7
},
{
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 '00000371F07E3E200040000000000000000000000000000000003468
C1820000000000C00000001A00100800000F14B080030208000006008802A0D208020000002000
0000080140004811101600010422400005A0000F0103CAECFCCF8000000000000000C000060000
300000000000000000'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 "ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S
,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14
b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]
oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahy
dropyran-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 "ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5
S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,1
4b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl
]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic
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 "azanium;potassium;sodium;(2S,3S,4S,5<
I>R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[
(3S,4aR,6aR,6bS,8aS
,11S,12aR,14aR,14bS)-11-c
arboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-
yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxyli
c 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 "azanium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,
6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b
-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]o
xy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-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 "azanium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,
6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b
-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-pi
cen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxa
ne-2-carboxylic 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 "ammonium;potassium;sodium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S
,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,
8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl
]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrah
ydropyran-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/C42H62O16.K.H3N.Na/c1-37(2)21-8-11-42(7)31(20(43)
16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55
-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50
;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;1H3
;/q;+1;;+1/p+1/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39
-,40-,41+,42+;;;/m0.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RTOCNTAVOSEEND-DWJAGBRCSA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "902.39163578"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H66KNNaO16+3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "903.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5
)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+].[Na+].[K+]"
},
{
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@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@
H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O
)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.[NH4+].[Na+].[K+]"
},
{
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 { 268, 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 "902.39163578"
}
},
count {
heavy-atom 61,
atom-chiral 19,
atom-chiral-def 19,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers 5
}
}
}