PC-Compounds ::= {
{
id {
id cid 22524728
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
34,
34,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
44,
44,
44,
45,
45,
45,
46,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
54,
55,
56,
56,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61,
61
},
aid2 {
27,
55,
25,
98,
38,
41,
33,
107,
41,
53,
37,
58,
35,
42,
112,
43,
54,
55,
19,
20,
23,
16,
21,
70,
16,
22,
31,
54,
97,
17,
18,
19,
62,
63,
20,
64,
65,
66,
67,
68,
69,
22,
31,
26,
29,
71,
72,
25,
27,
36,
73,
28,
74,
32,
34,
30,
75,
33,
40,
76,
44,
45,
77,
37,
47,
78,
35,
35,
42,
39,
79,
38,
43,
80,
81,
82,
48,
83,
46,
49,
50,
84,
85,
86,
87,
43,
51,
46,
88,
89,
90,
91,
92,
93,
52,
94,
95,
96,
53,
99,
100,
101,
102,
56,
103,
104,
105,
106,
108,
109,
110,
111,
57,
60,
59,
113,
59,
61,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 25,
top 27,
bottom 36,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 2,
top 24,
bottom 28,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 24,
bottom 30,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 25,
top 33,
bottom 40,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 27,
top 47,
bottom 37,
below 78,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 39,
bottom 28,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 6,
top 48,
bottom 30,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 33,
top 49,
bottom 50,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 3,
top 43,
bottom 5,
below 51,
parity counterclockwise,
type tetrahedral
},
planar {
left 48,
ltop 37,
lbottom 99,
right 53,
rtop 5,
rbottom 111,
parity any,
type planar
},
planar {
left 50,
ltop 39,
lbottom 103,
right 56,
rtop 59,
rbottom 113,
parity any,
type planar
},
planar {
left 57,
ltop 54,
lbottom 61,
right 59,
rtop 56,
rbottom 117,
parity any,
type planar
}
},
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
},
conformers {
{
x {
{ 71086, 10, -4 },
{ 49681, 10, -4 },
{ 104118, 10, -4 },
{ 52371, 10, -4 },
{ 106191, 10, -4 },
{ 89149, 10, -4 },
{ 95592, 10, -4 },
{ 83093, 10, -4 },
{ 12834, 10, -3 },
{ 84384, 10, -4 },
{ 53821, 10, -4 },
{ 154639, 10, -4 },
{ 128803, 10, -4 },
{ 128803, 10, -4 },
{ 101649, 10, -4 },
{ 134639, 10, -4 },
{ 139639, 10, -4 },
{ 139639, 10, -4 },
{ 149639, 10, -4 },
{ 149639, 10, -4 },
{ 119341, 10, -4 },
{ 119341, 10, -4 },
{ 164639, 10, -4 },
{ 66938, 10, -4 },
{ 57103, 10, -4 },
{ 110681, 10, -4 },
{ 70289, 10, -4 },
{ 51428, 10, -4 },
{ 169639, 10, -4 },
{ 80124, 10, -4 },
{ 110681, 10, -4 },
{ 10202, 10, -3 },
{ 55722, 10, -4 },
{ 110841, 10, -4 },
{ 10202, 10, -3 },
{ 76616, 10, -4 },
{ 85798, 10, -4 },
{ 101861, 10, -4 },
{ 6569, 10, -3 },
{ 41594, 10, -4 },
{ 114425, 10, -4 },
{ 9292, 10, -3 },
{ 118572, 10, -4 },
{ 179639, 10, -4 },
{ 164639, 10, -4 },
{ 9284, 10, -3 },
{ 89902, 10, -4 },
{ 95767, 10, -4 },
{ 75525, 10, -4 },
{ 69983, 10, -4 },
{ 122139, 10, -4 },
{ 84161, 10, -4 },
{ 104, 10, -1 },
{ 93415, 10, -4 },
{ 62852, 10, -4 },
{ 79951, 10, -4 },
{ 94213, 10, -4 },
{ 98983, 10, -4 },
{ 84245, 10, -4 },
{ 6365, 10, -3 },
{ 99889, 10, -4 },
{ 133813, 10, -4 },
{ 140716, 10, -4 },
{ 140716, 10, -4 },
{ 133813, 10, -4 },
{ 148563, 10, -4 },
{ 155465, 10, -4 },
{ 155465, 10, -4 },
{ 148563, 10, -4 },
{ 130729, 10, -4 },
{ 170465, 10, -4 },
{ 163563, 10, -4 },
{ 696, 10, -2 },
{ 57328, 10, -4 },
{ 65184, 10, -4 },
{ 4665, 10, -3 },
{ 163439, 10, -4 },
{ 82032, 10, -4 },
{ 49624, 10, -4 },
{ 75056, 10, -4 },
{ 82617, 10, -4 },
{ 78177, 10, -4 },
{ 81778, 10, -4 },
{ 67767, 10, -4 },
{ 40472, 10, -4 },
{ 35496, 10, -4 },
{ 42716, 10, -4 },
{ 179639, 10, -4 },
{ 185839, 10, -4 },
{ 179639, 10, -4 },
{ 15927, 10, -3 },
{ 161539, 10, -4 },
{ 170008, 10, -4 },
{ 88605, 10, -4 },
{ 95965, 10, -4 },
{ 91199, 10, -4 },
{ 101155, 10, -4 },
{ 43782, 10, -4 },
{ 97844, 10, -4 },
{ 76647, 10, -4 },
{ 81623, 10, -4 },
{ 74403, 10, -4 },
{ 66465, 10, -4 },
{ 126084, 10, -4 },
{ 126922, 10, -4 },
{ 118194, 10, -4 },
{ 46274, 10, -4 },
{ 8724, 10, -3 },
{ 78779, 10, -4 },
{ 81081, 10, -4 },
{ 109191, 10, -4 },
{ 7839, 10, -3 },
{ 8347, 10, -3 },
{ 100105, 10, -4 },
{ 105081, 10, -4 },
{ 97861, 10, -4 },
{ 80726, 10, -4 },
{ 6983, 10, -3 },
{ 64145, 10, -4 },
{ 5747, 10, -3 },
{ 105281, 10, -4 },
{ 102949, 10, -4 },
{ 94497, 10, -4 }
},
y {
{ -32551, 10, -4 },
{ -18052, 10, -4 },
{ -8078, 10, -4 },
{ 15336, 10, -4 },
{ -14747, 10, -4 },
{ -42048, 10, -4 },
{ 4038, 10, -3 },
{ 19502, 10, -4 },
{ 2553, 10, -4 },
{ 40632, 10, -4 },
{ -33932, 10, -4 },
{ 2772, 10, -3 },
{ 35767, 10, -4 },
{ 19673, 10, -4 },
{ 42013, 10, -4 },
{ 2772, 10, -3 },
{ 3638, 10, -3 },
{ 1906, 10, -3 },
{ 3638, 10, -3 },
{ 1906, 10, -3 },
{ 3272, 10, -3 },
{ 2272, 10, -3 },
{ 2772, 10, -3 },
{ -1316, 10, -3 },
{ -11351, 10, -4 },
{ 1772, 10, -3 },
{ -22582, 10, -4 },
{ -3117, 10, -4 },
{ 3638, 10, -3 },
{ -24392, 10, -4 },
{ 3772, 10, -3 },
{ 2272, 10, -3 },
{ 5914, 10, -4 },
{ 7305, 10, -4 },
{ 3272, 10, -3 },
{ -10644, 10, -4 },
{ -32626, 10, -4 },
{ 2027, 10, -4 },
{ 6712, 10, -4 },
{ -1307, 10, -4 },
{ -9072, 10, -4 },
{ 17652, 10, -4 },
{ 416, 10, -4 },
{ 3638, 10, -3 },
{ 4504, 10, -3 },
{ 7235, 10, -4 },
{ -223, 10, -2 },
{ -31828, 10, -4 },
{ 4903, 10, -4 },
{ 15744, 10, -4 },
{ -15435, 10, -4 },
{ 2269, 10, -4 },
{ -26153, 10, -4 },
{ 36338, 10, -4 },
{ -38225, 10, -4 },
{ 16541, 10, -4 },
{ 2637, 10, -3 },
{ -43858, 10, -4 },
{ 25573, 10, -4 },
{ -48194, 10, -4 },
{ 16369, 10, -4 },
{ 38501, 10, -4 },
{ 42486, 10, -4 },
{ 12954, 10, -4 },
{ 16939, 10, -4 },
{ 42486, 10, -4 },
{ 38501, 10, -4 },
{ 16939, 10, -4 },
{ 12954, 10, -4 },
{ 4166, 10, -3 },
{ 25599, 10, -4 },
{ 21614, 10, -4 },
{ -7561, 10, -4 },
{ -17547, 10, -4 },
{ -26101, 10, -4 },
{ -7067, 10, -4 },
{ 3638, 10, -3 },
{ -18493, 10, -4 },
{ 7036, 10, -4 },
{ -4643, 10, -4 },
{ -9084, 10, -4 },
{ -16644, 10, -4 },
{ -37346, 10, -4 },
{ 87, 10, -3 },
{ -7405, 10, -4 },
{ -186, 10, -4 },
{ 479, 10, -3 },
{ 4258, 10, -3 },
{ 3638, 10, -3 },
{ 3018, 10, -3 },
{ 4194, 10, -3 },
{ 5041, 10, -3 },
{ 4814, 10, -3 },
{ -16237, 10, -4 },
{ -21003, 10, -4 },
{ -28363, 10, -4 },
{ 48194, 10, -4 },
{ -16144, 10, -4 },
{ -3767, 10, -3 },
{ 11, 10, -1 },
{ 3781, 10, -4 },
{ -1195, 10, -4 },
{ 20849, 10, -4 },
{ -10652, 10, -4 },
{ -1938, 10, -3 },
{ -20218, 10, -4 },
{ 16458, 10, -4 },
{ -3112, 10, -4 },
{ -81, 10, -3 },
{ 765, 10, -3 },
{ -29543, 10, -4 },
{ 23542, 10, -4 },
{ 11436, 10, -4 },
{ -3776, 10, -3 },
{ -4498, 10, -3 },
{ -49955, 10, -4 },
{ 30678, 10, -4 },
{ -47699, 10, -4 },
{ -54374, 10, -4 },
{ -48688, 10, -4 },
{ 19429, 10, -4 },
{ 10976, 10, -4 },
{ 13308, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
wedge-down,
wedge-down,
aromatic,
crossed,
crossed,
crossed
},
aid1 {
24,
25,
26,
26,
27,
28,
30,
32,
33,
34,
37,
38,
39,
41,
42,
48,
50,
57
},
aid2 {
36,
2,
32,
34,
1,
40,
47,
42,
4,
38,
6,
46,
49,
51,
46,
53,
56,
59
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 187, 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 "2021.05.07"
},
value ival 14
},
{
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 5
},
{
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 5
},
{
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 '00000371F07FBC000000000000000000000000000001220000003C40
80000000000040010000001E00100800000D1CE19806030E83C00600A803A5F25C028208002420
00088801EC08D89C373686F53FA67960A5F4178CB9C7F8FFFEEEE000030800180000C000061000
300000000000000000'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 "[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-2,15,17-trihydroxy-1
'-isobutyl-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,32-trioxo-spiro[8,33
-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2
,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] acetate"
},
{
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 "acetic acid
[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14
,16,18,22-heptamethyl-1
'-(2-methylpropyl)-6,23,32-trioxo-13-spiro[8,33-dioxa-24,27,29-triazapentacycl
o[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4
'-piperidine]yl] ester"
},
{
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 "[(7S,11S,12S,13S,14S,15
R,16R,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,1
2,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-di
oxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026
,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-
13-yl] acetate"
},
{
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 "[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-2,15,17-trihydroxy-1
1-methoxy-3,7,12,14,16,18,22-heptamethyl-1
'-(2-methylpropyl)-6,23,32-trioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23
.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4
'-piperidine]-13-yl] acetate"
},
{
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 "[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-11-methoxy-3,7,12,14
,16,18,22-heptamethyl-1
'-(2-methylpropyl)-2,15,17-tris(oxidanyl)-6,23,32-tris(oxidanylidene)spiro[8,3
3-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),
2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ethanoate"
},
{
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 "acetic acid
[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-2,15,17-trihydroxy-1
'-isobutyl-6,23,32-triketo-11-methoxy-3,7,12,14,16,18,22-heptamethyl-spiro[8,3
3-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),
2,4,9,19,21,25,29-octaene-28,4'-piperidine]-13-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34
-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9
)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/
h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/t23-,2
5-,26+,27-,30-,37-,38+,41+,45-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ATEBXHFBFRCZMA-MTSJXIKBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 63, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "846.44150881"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C46H62N4O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "847.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=O)C(
=C(C6=C5C(=O)C(O6)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C"
},
{
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]1C=CC=C(C(=O)NC2=C3C(=NC4(N3)CCN(CC4)CC(C)C)C5=C(C2=
O)C(=C(C6=C5C(=O)[C@](O6)(OC=C[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1O)
C)O)C)OC(=O)C)C)OC)C)C)O)C"
},
{
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 { 206, 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 "846.44150881"
}
},
count {
heavy-atom 61,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 0,
bond-chiral-undef 3,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}