PC-Compounds ::= {
{
id {
id cid 70678335
},
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
},
element {
na,
na,
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,
h,
h,
h,
h
},
charge {
{
aid 1,
value 1
},
{
aid 2,
value 1
},
{
aid 9,
value -1
},
{
aid 10,
value -1
}
}
},
bonds {
aid1 {
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
13,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58
},
aid2 {
25,
119,
26,
120,
33,
125,
34,
126,
51,
133,
52,
134,
59,
60,
59,
60,
15,
23,
25,
41,
16,
24,
26,
42,
17,
31,
61,
18,
32,
62,
19,
33,
63,
20,
34,
64,
21,
27,
65,
22,
28,
66,
29,
39,
47,
30,
40,
48,
35,
43,
67,
36,
44,
68,
27,
69,
28,
70,
71,
72,
73,
74,
37,
45,
75,
38,
46,
76,
35,
77,
78,
36,
79,
80,
37,
81,
38,
82,
83,
84,
85,
86,
87,
88,
89,
90,
49,
91,
92,
50,
93,
94,
95,
96,
97,
98,
99,
100,
53,
55,
101,
54,
56,
102,
51,
103,
104,
52,
105,
106,
107,
108,
109,
110,
111,
112,
51,
113,
114,
52,
115,
116,
117,
118,
57,
121,
122,
58,
123,
124,
127,
128,
129,
130,
131,
132,
59,
135,
136,
60,
137,
138
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 13,
above 15,
top 23,
bottom 25,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 16,
top 24,
bottom 26,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 31,
bottom 17,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 32,
bottom 18,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 19,
bottom 33,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 20,
bottom 34,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 21,
bottom 27,
below 65,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 22,
bottom 28,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 19,
top 39,
bottom 29,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 20,
top 40,
bottom 30,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 13,
top 43,
bottom 35,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 14,
top 44,
bottom 36,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 3,
top 27,
bottom 13,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 4,
top 28,
bottom 14,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 21,
top 45,
bottom 37,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 22,
top 46,
bottom 38,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 17,
bottom 37,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 6,
top 18,
bottom 38,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 23,
top 53,
bottom 55,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 24,
top 54,
bottom 56,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 7,
top 45,
bottom 49,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 8,
top 46,
bottom 50,
below 118,
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,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138
},
conformers {
{
x {
{ 107425, 10, -4 },
{ 107425, 10, -4 },
{ 50628, 10, -4 },
{ 50628, 10, -4 },
{ 59506, 10, -4 },
{ 59506, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 9764, 10, -3 },
{ 9764, 10, -3 },
{ 101212, 10, -4 },
{ 101212, 10, -4 },
{ 59288, 10, -4 },
{ 59288, 10, -4 },
{ 59288, 10, -4 },
{ 59288, 10, -4 },
{ 50628, 10, -4 },
{ 50628, 10, -4 },
{ 41968, 10, -4 },
{ 41968, 10, -4 },
{ 32868, 10, -4 },
{ 32868, 10, -4 },
{ 6875, 10, -3 },
{ 6875, 10, -3 },
{ 50628, 10, -4 },
{ 50628, 10, -4 },
{ 41968, 10, -4 },
{ 41968, 10, -4 },
{ 32787, 10, -4 },
{ 32787, 10, -4 },
{ 6875, 10, -3 },
{ 6875, 10, -3 },
{ 50788, 10, -4 },
{ 50789, 10, -4 },
{ 74586, 10, -4 },
{ 74586, 10, -4 },
{ 41808, 10, -4 },
{ 41808, 10, -4 },
{ 23599, 10, -4 },
{ 23599, 10, -4 },
{ 59288, 10, -4 },
{ 59288, 10, -4 },
{ 71857, 10, -4 },
{ 71857, 10, -4 },
{ 23433, 10, -4 },
{ 23433, 10, -4 },
{ 32945, 10, -4 },
{ 32945, 10, -4 },
{ 1412, 10, -3 },
{ 1412, 10, -3 },
{ 14037, 10, -4 },
{ 14037, 10, -4 },
{ 81642, 10, -4 },
{ 81642, 10, -4 },
{ 65179, 10, -4 },
{ 65179, 10, -4 },
{ 84749, 10, -4 },
{ 84749, 10, -4 },
{ 94534, 10, -4 },
{ 94534, 10, -4 },
{ 60188, 10, -4 },
{ 60188, 10, -4 },
{ 58022, 10, -4 },
{ 58022, 10, -4 },
{ 49329, 10, -4 },
{ 49329, 10, -4 },
{ 77148, 10, -4 },
{ 77148, 10, -4 },
{ 45259, 10, -4 },
{ 45259, 10, -4 },
{ 39847, 10, -4 },
{ 35862, 10, -4 },
{ 39847, 10, -4 },
{ 35862, 10, -4 },
{ 3282, 10, -3 },
{ 3282, 10, -3 },
{ 6624, 10, -3 },
{ 74124, 10, -4 },
{ 6624, 10, -3 },
{ 74124, 10, -4 },
{ 50848, 10, -4 },
{ 56116, 10, -4 },
{ 79195, 10, -4 },
{ 79195, 10, -4 },
{ 79195, 10, -4 },
{ 79195, 10, -4 },
{ 37835, 10, -4 },
{ 45818, 10, -4 },
{ 37835, 10, -4 },
{ 45818, 10, -4 },
{ 27681, 10, -4 },
{ 197, 10, -2 },
{ 27681, 10, -4 },
{ 197, 10, -2 },
{ 65488, 10, -4 },
{ 59288, 10, -4 },
{ 53088, 10, -4 },
{ 65488, 10, -4 },
{ 59288, 10, -4 },
{ 53088, 10, -4 },
{ 73783, 10, -4 },
{ 73783, 10, -4 },
{ 1946, 10, -3 },
{ 27443, 10, -4 },
{ 1946, 10, -3 },
{ 27443, 10, -4 },
{ 39145, 10, -4 },
{ 32993, 10, -4 },
{ 26745, 10, -4 },
{ 39145, 10, -4 },
{ 32993, 10, -4 },
{ 26745, 10, -4 },
{ 12075, 10, -4 },
{ 8004, 10, -4 },
{ 12075, 10, -4 },
{ 8004, 10, -4 },
{ 14025, 10, -4 },
{ 8685, 10, -4 },
{ 45259, 10, -4 },
{ 45259, 10, -4 },
{ 81848, 10, -4 },
{ 8778, 10, -3 },
{ 81848, 10, -4 },
{ 8778, 10, -3 },
{ 59578, 10, -4 },
{ 59578, 10, -4 },
{ 69793, 10, -4 },
{ 61038, 10, -4 },
{ 60564, 10, -4 },
{ 69793, 10, -4 },
{ 61038, 10, -4 },
{ 60564, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 84543, 10, -4 },
{ 78611, 10, -4 },
{ 84543, 10, -4 },
{ 78611, 10, -4 }
},
y {
{ 74264, 10, -4 },
{ 168908, 10, -4 },
{ 146159, 10, -4 },
{ 51514, 10, -4 },
{ 100844, 10, -4 },
{ 62, 10, -2 },
{ 100635, 10, -4 },
{ 5991, 10, -4 },
{ 166846, 10, -4 },
{ 72202, 10, -4 },
{ 149898, 10, -4 },
{ 55253, 10, -4 },
{ 131159, 10, -4 },
{ 36514, 10, -4 },
{ 121159, 10, -4 },
{ 26514, 10, -4 },
{ 116159, 10, -4 },
{ 21514, 10, -4 },
{ 121159, 10, -4 },
{ 26514, 10, -4 },
{ 11609, 10, -3 },
{ 21446, 10, -4 },
{ 134206, 10, -4 },
{ 39562, 10, -4 },
{ 136159, 10, -4 },
{ 41514, 10, -4 },
{ 131159, 10, -4 },
{ 36514, 10, -4 },
{ 105674, 10, -4 },
{ 1103, 10, -3 },
{ 118111, 10, -4 },
{ 23467, 10, -4 },
{ 105744, 10, -4 },
{ 11099, 10, -4 },
{ 126159, 10, -4 },
{ 31514, 10, -4 },
{ 100466, 10, -4 },
{ 5822, 10, -4 },
{ 121731, 10, -4 },
{ 27086, 10, -4 },
{ 141159, 10, -4 },
{ 46514, 10, -4 },
{ 143711, 10, -4 },
{ 49067, 10, -4 },
{ 100177, 10, -4 },
{ 5532, 10, -4 },
{ 12609, 10, -3 },
{ 31445, 10, -4 },
{ 116452, 10, -4 },
{ 21807, 10, -4 },
{ 105602, 10, -4 },
{ 10958, 10, -4 },
{ 145773, 10, -4 },
{ 51129, 10, -4 },
{ 151154, 10, -4 },
{ 5651, 10, -3 },
{ 155279, 10, -4 },
{ 60634, 10, -4 },
{ 157341, 10, -4 },
{ 62696, 10, -4 },
{ 112706, 10, -4 },
{ 18062, 10, -4 },
{ 111966, 10, -4 },
{ 17321, 10, -4 },
{ 125409, 10, -4 },
{ 30764, 10, -4 },
{ 135525, 10, -4 },
{ 4088, 10, -3 },
{ 139259, 10, -4 },
{ 44614, 10, -4 },
{ 136985, 10, -4 },
{ 130082, 10, -4 },
{ 4234, 10, -3 },
{ 35438, 10, -4 },
{ 97174, 10, -4 },
{ 253, 10, -3 },
{ 112442, 10, -4 },
{ 115019, 10, -4 },
{ 17798, 10, -4 },
{ 20375, 10, -4 },
{ 99544, 10, -4 },
{ 14271, 10, -4 },
{ 122011, 10, -4 },
{ 130306, 10, -4 },
{ 27367, 10, -4 },
{ 35662, 10, -4 },
{ 95706, 10, -4 },
{ 95737, 10, -4 },
{ 1062, 10, -4 },
{ 1093, 10, -4 },
{ 126398, 10, -4 },
{ 126552, 10, -4 },
{ 31753, 10, -4 },
{ 31907, 10, -4 },
{ 141159, 10, -4 },
{ 147359, 10, -4 },
{ 141159, 10, -4 },
{ 46514, 10, -4 },
{ 52714, 10, -4 },
{ 46514, 10, -4 },
{ 149605, 10, -4 },
{ 5496, 10, -3 },
{ 95417, 10, -4 },
{ 95448, 10, -4 },
{ 773, 10, -4 },
{ 804, 10, -4 },
{ 126042, 10, -4 },
{ 13229, 10, -3 },
{ 126138, 10, -4 },
{ 31398, 10, -4 },
{ 37645, 10, -4 },
{ 31493, 10, -4 },
{ 122305, 10, -4 },
{ 115438, 10, -4 },
{ 2766, 10, -3 },
{ 20793, 10, -4 },
{ 99402, 10, -4 },
{ 14088, 10, -4 },
{ 149259, 10, -4 },
{ 54614, 10, -4 },
{ 139577, 10, -4 },
{ 1449, 10, -2 },
{ 44932, 10, -4 },
{ 50255, 10, -4 },
{ 94645, 10, -4 },
{ 0, 10, 0 },
{ 155295, 10, -4 },
{ 155769, 10, -4 },
{ 147014, 10, -4 },
{ 6065, 10, -3 },
{ 61124, 10, -4 },
{ 52369, 10, -4 },
{ 103756, 10, -4 },
{ 9112, 10, -4 },
{ 161475, 10, -4 },
{ 156152, 10, -4 },
{ 66831, 10, -4 },
{ 61508, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
29,
30,
33,
34,
43,
44,
51,
52
},
aid2 {
41,
42,
61,
62,
63,
64,
65,
66,
47,
48,
67,
68,
3,
4,
75,
76,
5,
6,
55,
56,
7,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 631, 10, 0 }
},
{
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 10
},
{
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 6
},
{
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 6
},
{
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 '00000371F07C3C300000000000000000000000000001830000003060
C1830000000060C00000001A00000800000F14A080020208000002000800009008000000000000
0000000100000000101200000000400004000000000188E8F48F8000000000000000C000060000
300001000008000000'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 "disodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,
12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-
1H-cyclopenta[a]phenanthren-17-yl]pentanoate"
},
{
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 "disodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,
12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-
1H-cyclopenta[a]phenanthren-17-yl]pentanoate"
},
{
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 "disodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,1
2-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1
H-cyclopenta[a]phenanthren-17-yl]pentanoate"
},
{
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 "disodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,
12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-
1H-cyclopenta[a]phenanthren-17-yl]pentanoate"
},
{
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 "disodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,1
3-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahy
dro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate"
},
{
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 "disodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,
12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-
1H-cyclopenta[a]phenanthren-17-yl]valerate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/2C24H40O5.2Na/c2*1-13(4-7-21(28)29)16-5-6-17-22-1
8(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;;/h2*13-20,22,25-27H
,4-12H2,1-3H3,(H,28,29);;/q;;2*+1/p-2/t2*13-,14+,15-,16-,17+,18+,19-,20+,22+,2
3+,24-;;/m11../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XANIYHOIFJSDJU-AVQJUQFHSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "860.53903724"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C48H78Na2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "861.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.CC
(CCC(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.[Na+].[Na+]"
},
{
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](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H
]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2
[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.[Na+].[Na+]"
},
{
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 { 202, 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 "860.53903724"
}
},
count {
heavy-atom 60,
atom-chiral 22,
atom-chiral-def 22,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}