PC-Compounds ::= {
{
id {
id cid 71587325
},
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
},
element {
mg,
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 2
},
{
aid 6,
value -1
},
{
aid 8,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
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,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
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,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55
},
aid2 {
28,
122,
29,
123,
48,
130,
49,
131,
56,
56,
57,
57,
12,
14,
30,
58,
13,
15,
31,
59,
20,
24,
38,
21,
25,
39,
16,
28,
60,
17,
29,
61,
18,
26,
62,
19,
27,
63,
22,
36,
44,
23,
37,
45,
32,
40,
64,
33,
41,
65,
34,
42,
66,
35,
43,
67,
26,
68,
69,
27,
70,
71,
72,
73,
74,
75,
34,
76,
35,
77,
32,
78,
79,
33,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
46,
90,
91,
47,
92,
93,
94,
95,
96,
97,
98,
99,
50,
52,
100,
51,
53,
101,
48,
102,
103,
49,
104,
105,
106,
107,
108,
109,
110,
111,
48,
112,
113,
49,
114,
115,
116,
117,
54,
118,
119,
55,
120,
121,
124,
125,
126,
127,
128,
129,
56,
132,
133,
57,
134,
135
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 10,
above 12,
top 30,
bottom 14,
below 58,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 13,
top 31,
bottom 15,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 20,
bottom 24,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 21,
bottom 25,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 16,
bottom 28,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 17,
bottom 29,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 18,
bottom 26,
below 62,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 19,
bottom 27,
below 63,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 36,
bottom 22,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 17,
top 37,
bottom 23,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 12,
top 40,
bottom 32,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 13,
top 41,
bottom 33,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 18,
top 42,
bottom 34,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 19,
top 43,
bottom 35,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 14,
bottom 34,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 15,
bottom 35,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 20,
top 50,
bottom 52,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 21,
top 51,
bottom 53,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 4,
top 42,
bottom 46,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 43,
bottom 47,
below 117,
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
},
conformers {
{
x {
{ 127425, 10, -4 },
{ 200266, 10, -4 },
{ 79506, 10, -4 },
{ 206319, 10, -4 },
{ 25357, 10, -4 },
{ 130532, 10, -4 },
{ 146996, 10, -4 },
{ 11764, 10, -3 },
{ 121212, 10, -4 },
{ 180093, 10, -4 },
{ 79288, 10, -4 },
{ 170152, 10, -4 },
{ 79288, 10, -4 },
{ 185999, 10, -4 },
{ 70628, 10, -4 },
{ 181963, 10, -4 },
{ 61968, 10, -4 },
{ 187985, 10, -4 },
{ 52868, 10, -4 },
{ 166101, 10, -4 },
{ 8875, 10, -3 },
{ 198348, 10, -4 },
{ 52787, 10, -4 },
{ 166116, 10, -4 },
{ 70628, 10, -4 },
{ 172022, 10, -4 },
{ 61968, 10, -4 },
{ 196336, 10, -4 },
{ 70789, 10, -4 },
{ 182101, 10, -4 },
{ 8875, 10, -3 },
{ 173471, 10, -4 },
{ 94586, 10, -4 },
{ 202552, 10, -4 },
{ 61808, 10, -4 },
{ 183377, 10, -4 },
{ 43599, 10, -4 },
{ 16021, 10, -3 },
{ 79288, 10, -4 },
{ 156315, 10, -4 },
{ 91857, 10, -4 },
{ 204823, 10, -4 },
{ 43433, 10, -4 },
{ 178035, 10, -4 },
{ 52945, 10, -4 },
{ 18965, 10, -3 },
{ 3412, 10, -3 },
{ 200445, 10, -4 },
{ 34037, 10, -4 },
{ 153209, 10, -4 },
{ 101642, 10, -4 },
{ 149637, 10, -4 },
{ 85179, 10, -4 },
{ 143424, 10, -4 },
{ 104749, 10, -4 },
{ 140317, 10, -4 },
{ 114534, 10, -4 },
{ 188399, 10, -4 },
{ 80188, 10, -4 },
{ 189369, 10, -4 },
{ 78022, 10, -4 },
{ 19042, 10, -3 },
{ 69329, 10, -4 },
{ 163883, 10, -4 },
{ 97148, 10, -4 },
{ 206795, 10, -4 },
{ 5282, 10, -3 },
{ 161824, 10, -4 },
{ 160964, 10, -4 },
{ 74613, 10, -4 },
{ 66643, 10, -4 },
{ 173751, 10, -4 },
{ 166459, 10, -4 },
{ 59847, 10, -4 },
{ 55862, 10, -4 },
{ 202493, 10, -4 },
{ 70848, 10, -4 },
{ 184595, 10, -4 },
{ 188008, 10, -4 },
{ 8624, 10, -3 },
{ 94124, 10, -4 },
{ 16885, 10, -3 },
{ 177096, 10, -4 },
{ 99195, 10, -4 },
{ 99195, 10, -4 },
{ 206821, 10, -4 },
{ 207713, 10, -4 },
{ 57835, 10, -4 },
{ 65818, 10, -4 },
{ 179006, 10, -4 },
{ 178297, 10, -4 },
{ 47681, 10, -4 },
{ 397, 10, -2 },
{ 160879, 10, -4 },
{ 154046, 10, -4 },
{ 159541, 10, -4 },
{ 85488, 10, -4 },
{ 79288, 10, -4 },
{ 73088, 10, -4 },
{ 158242, 10, -4 },
{ 93783, 10, -4 },
{ 209092, 10, -4 },
{ 209984, 10, -4 },
{ 3946, 10, -3 },
{ 47443, 10, -4 },
{ 178657, 10, -4 },
{ 171866, 10, -4 },
{ 177413, 10, -4 },
{ 59145, 10, -4 },
{ 52993, 10, -4 },
{ 46745, 10, -4 },
{ 191318, 10, -4 },
{ 184052, 10, -4 },
{ 32075, 10, -4 },
{ 28004, 10, -4 },
{ 19791, 10, -3 },
{ 28686, 10, -4 },
{ 153414, 10, -4 },
{ 159347, 10, -4 },
{ 101848, 10, -4 },
{ 10778, 10, -3 },
{ 206421, 10, -4 },
{ 79578, 10, -4 },
{ 154252, 10, -4 },
{ 145496, 10, -4 },
{ 145022, 10, -4 },
{ 89793, 10, -4 },
{ 81038, 10, -4 },
{ 80564, 10, -4 },
{ 203795, 10, -4 },
{ 2, 10, 0 },
{ 143218, 10, -4 },
{ 137286, 10, -4 },
{ 104543, 10, -4 },
{ 98611, 10, -4 }
},
y {
{ -1275, 10, -3 },
{ 27541, 10, -4 },
{ -80814, 10, -4 },
{ 8135, 10, -3 },
{ -81022, 10, -4 },
{ -3244, 10, -4 },
{ -8625, 10, -4 },
{ -14812, 10, -4 },
{ -3176, 10, -3 },
{ 29951, 10, -4 },
{ -60499, 10, -4 },
{ 3103, 10, -3 },
{ -50499, 10, -4 },
{ 3802, 10, -3 },
{ -65499, 10, -4 },
{ 4717, 10, -3 },
{ -60499, 10, -4 },
{ 5567, 10, -3 },
{ -65568, 10, -4 },
{ 21952, 10, -4 },
{ -47452, 10, -4 },
{ 54625, 10, -4 },
{ -75984, 10, -4 },
{ 4018, 10, -3 },
{ -45499, 10, -4 },
{ 4825, 10, -3 },
{ -50499, 10, -4 },
{ 36736, 10, -4 },
{ -75914, 10, -4 },
{ 20215, 10, -4 },
{ -63546, 10, -4 },
{ 15282, 10, -4 },
{ -55499, 10, -4 },
{ 45094, 10, -4 },
{ -81192, 10, -4 },
{ 65493, 10, -4 },
{ -59927, 10, -4 },
{ 3211, 10, -3 },
{ -40499, 10, -4 },
{ 1989, 10, -3 },
{ -37947, 10, -4 },
{ 63331, 10, -4 },
{ -81481, 10, -4 },
{ 56672, 10, -4 },
{ -55568, 10, -4 },
{ 74346, 10, -4 },
{ -65206, 10, -4 },
{ 73258, 10, -4 },
{ -76056, 10, -4 },
{ 10385, 10, -4 },
{ -35884, 10, -4 },
{ 27333, 10, -4 },
{ -30504, 10, -4 },
{ 8323, 10, -4 },
{ -26379, 10, -4 },
{ -1182, 10, -4 },
{ -24317, 10, -4 },
{ 28144, 10, -4 },
{ -68951, 10, -4 },
{ 30217, 10, -4 },
{ -69692, 10, -4 },
{ 46317, 10, -4 },
{ -56249, 10, -4 },
{ 13747, 10, -4 },
{ -46133, 10, -4 },
{ 53674, 10, -4 },
{ -84484, 10, -4 },
{ 44655, 10, -4 },
{ 36731, 10, -4 },
{ -4075, 10, -3 },
{ -4075, 10, -3 },
{ 54204, 10, -4 },
{ 50987, 10, -4 },
{ -44673, 10, -4 },
{ -51576, 10, -4 },
{ 36008, 10, -4 },
{ -82114, 10, -4 },
{ 14538, 10, -4 },
{ 22098, 10, -4 },
{ -69216, 10, -4 },
{ -66639, 10, -4 },
{ 11148, 10, -4 },
{ 10252, 10, -4 },
{ -59646, 10, -4 },
{ -51352, 10, -4 },
{ 40598, 10, -4 },
{ 4853, 10, -3 },
{ -85952, 10, -4 },
{ -85921, 10, -4 },
{ 6989, 10, -3 },
{ 61938, 10, -4 },
{ -5526, 10, -3 },
{ -55106, 10, -4 },
{ 38274, 10, -4 },
{ 3278, 10, -3 },
{ 25946, 10, -4 },
{ -40499, 10, -4 },
{ -34299, 10, -4 },
{ -40499, 10, -4 },
{ 25784, 10, -4 },
{ -32053, 10, -4 },
{ 58834, 10, -4 },
{ 66767, 10, -4 },
{ -86241, 10, -4 },
{ -8621, 10, -3 },
{ 62841, 10, -4 },
{ 57294, 10, -4 },
{ 50504, 10, -4 },
{ -55616, 10, -4 },
{ -49368, 10, -4 },
{ -5552, 10, -3 },
{ 80318, 10, -4 },
{ 77012, 10, -4 },
{ -59353, 10, -4 },
{ -6622, 10, -3 },
{ 78916, 10, -4 },
{ -72925, 10, -4 },
{ 4189, 10, -4 },
{ 9512, 10, -4 },
{ -42081, 10, -4 },
{ -36758, 10, -4 },
{ 268, 10, -2 },
{ -87013, 10, -4 },
{ 31474, 10, -4 },
{ 31948, 10, -4 },
{ 23193, 10, -4 },
{ -26363, 10, -4 },
{ -25889, 10, -4 },
{ -34644, 10, -4 },
{ 87013, 10, -4 },
{ -77902, 10, -4 },
{ 1452, 10, -3 },
{ 9196, 10, -4 },
{ -20183, 10, -4 },
{ -25506, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
28,
29,
40,
41,
48,
49
},
aid2 {
58,
59,
38,
39,
60,
61,
62,
63,
44,
45,
64,
65,
66,
67,
2,
3,
52,
53,
4,
5
}
}
}
}
}
},
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 { 6, 10, 2 }
},
{
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 8
},
{
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 4
},
{
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 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 "2021.10.14"
},
value binary '00000371F07C3C000000200000000000000000000001830000003060
C1830000000060C00000001A00000800000F14A080020208000002000800009008000000000000
0000000100000000101200000000400004000000000188E8F48F8000000000000000C000060000
300001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "magnesium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dih
ydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cycl
openta[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 "2021.10.14"
},
value sval "magnesium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dih
ydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cycl
openta[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 "2021.10.14"
},
value sval "magnesium;(4R)-4-[(3R,5S,7R,8<
I>R,9S,10S,13R,14S,17R)-3,7-dihydroxy-1
0,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclo
penta[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 "2021.10.14"
},
value sval "magnesium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dih
ydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cycl
openta[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 "2021.10.14"
},
value sval "magnesium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-d
imethyl-3,7-bis(oxidanyl)-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 "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "magnesium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dih
ydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cycl
openta[a]phenanthren-17-yl]valerate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C24H40O4.Mg/c2*1-14(4-7-21(27)28)17-5-6-18-22-19
(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h2*14-20,22,25-26H,4-13
H2,1-3H3,(H,27,28);/q;;+2/p-2/t2*14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m11.
/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ALTUSCNIFSYQOT-QKDOFGDLSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "806.5547111"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C48H78MgO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "807.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCC(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.CC(CC
C(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Mg+2]"
},
{
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](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@
@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(
CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Mg+2]"
},
{
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 { 161, 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 "806.5547111"
}
},
count {
heavy-atom 57,
atom-chiral 20,
atom-chiral-def 20,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers 1
}
}
}