PC-Compounds ::= {
{
id {
id cid 70678371
},
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,
139
},
element {
mg,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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 14,
value -1
},
{
aid 15,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
44,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
58,
59,
59,
59,
59
},
aid2 {
20,
27,
23,
30,
22,
91,
27,
42,
30,
41,
43,
45,
31,
57,
32,
118,
36,
119,
38,
120,
40,
121,
45,
60,
61,
60,
61,
33,
37,
51,
34,
54,
55,
21,
22,
62,
23,
28,
63,
24,
29,
26,
64,
25,
65,
66,
33,
44,
67,
45,
46,
68,
32,
69,
70,
71,
72,
73,
74,
75,
35,
76,
35,
36,
47,
34,
77,
78,
79,
39,
80,
81,
82,
41,
83,
40,
48,
84,
40,
43,
49,
42,
85,
86,
87,
52,
88,
53,
89,
50,
90,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
56,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
60,
134,
135,
136,
61,
137,
138,
139
},
order {
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,
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
}
},
stereo {
tetrahedral {
center 20,
above 2,
top 22,
bottom 21,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 28,
bottom 23,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 20,
bottom 24,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 21,
bottom 26,
below 64,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 24,
top 44,
bottom 33,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 23,
top 46,
bottom 45,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 32,
bottom 5,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 35,
bottom 6,
below 76,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 8,
top 36,
bottom 35,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 9,
top 27,
bottom 34,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 19,
top 39,
bottom 32,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 10,
top 41,
bottom 31,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 18,
top 40,
bottom 48,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 11,
top 40,
bottom 43,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 12,
top 38,
bottom 37,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 6,
top 52,
bottom 36,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 5,
top 39,
bottom 53,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 7,
top 38,
bottom 50,
below 90,
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,
139
},
conformers {
{
x {
{ 59387, 10, -4 },
{ 61501, 10, -4 },
{ 45221, 10, -4 },
{ 72428, 10, -4 },
{ 4418, 10, -3 },
{ 33631, 10, -4 },
{ 66501, 10, -4 },
{ 8987, 10, -4 },
{ 61501, 10, -4 },
{ 7178, 10, -4 },
{ 8648, 10, -3 },
{ 101308, 10, -4 },
{ 50979, 10, -4 },
{ 68047, 10, -4 },
{ 50727, 10, -4 },
{ 76708, 10, -4 },
{ 42066, 10, -4 },
{ 102574, 10, -4 },
{ 4418, 10, -3 },
{ 66501, 10, -4 },
{ 5907, 10, -3 },
{ 76012, 10, -4 },
{ 55002, 10, -4 },
{ 85957, 10, -4 },
{ 94617, 10, -4 },
{ 55002, 10, -4 },
{ 52841, 10, -4 },
{ 50979, 10, -4 },
{ 82305, 10, -4 },
{ 3571, 10, -3 },
{ 18768, 10, -4 },
{ 52841, 10, -4 },
{ 100495, 10, -4 },
{ 4418, 10, -3 },
{ 28279, 10, -4 },
{ 16689, 10, -4 },
{ 100495, 10, -4 },
{ 85957, 10, -4 },
{ 3552, 10, -3 },
{ 94617, 10, -4 },
{ 2412, 10, -3 },
{ 3552, 10, -3 },
{ 76012, 10, -4 },
{ 101308, 10, -4 },
{ 5907, 10, -3 },
{ 45221, 10, -4 },
{ 15678, 10, -4 },
{ 10963, 10, -3 },
{ 93943, 10, -4 },
{ 74966, 10, -4 },
{ 112574, 10, -4 },
{ 22041, 10, -4 },
{ 2686, 10, -3 },
{ 3552, 10, -3 },
{ 52841, 10, -4 },
{ 65831, 10, -4 },
{ 5896, 10, -4 },
{ 85368, 10, -4 },
{ 33406, 10, -4 },
{ 76708, 10, -4 },
{ 42066, 10, -4 },
{ 68723, 10, -4 },
{ 58745, 10, -4 },
{ 50184, 10, -4 },
{ 84248, 10, -4 },
{ 84041, 10, -4 },
{ 93647, 10, -4 },
{ 52188, 10, -4 },
{ 5821, 10, -3 },
{ 47335, 10, -4 },
{ 45964, 10, -4 },
{ 54624, 10, -4 },
{ 77486, 10, -4 },
{ 86207, 10, -4 },
{ 87123, 10, -4 },
{ 36999, 10, -4 },
{ 52841, 10, -4 },
{ 10378, 10, -3 },
{ 94831, 10, -4 },
{ 38811, 10, -4 },
{ 25368, 10, -4 },
{ 33164, 10, -4 },
{ 154, 10, -2 },
{ 106019, 10, -4 },
{ 29414, 10, -4 },
{ 334, 10, -2 },
{ 93647, 10, -4 },
{ 28728, 10, -4 },
{ 3552, 10, -3 },
{ 70812, 10, -4 },
{ 66304, 10, -4 },
{ 96701, 10, -4 },
{ 105457, 10, -4 },
{ 105916, 10, -4 },
{ 4651, 10, -3 },
{ 39156, 10, -4 },
{ 43932, 10, -4 },
{ 9781, 10, -4 },
{ 13762, 10, -4 },
{ 21574, 10, -4 },
{ 112152, 10, -4 },
{ 115294, 10, -4 },
{ 107109, 10, -4 },
{ 97674, 10, -4 },
{ 98895, 10, -4 },
{ 90212, 10, -4 },
{ 81151, 10, -4 },
{ 76466, 10, -4 },
{ 112574, 10, -4 },
{ 118774, 10, -4 },
{ 112574, 10, -4 },
{ 28106, 10, -4 },
{ 20752, 10, -4 },
{ 15977, 10, -4 },
{ 2996, 10, -3 },
{ 21491, 10, -4 },
{ 2376, 10, -3 },
{ 6687, 10, -3 },
{ 5889, 10, -4 },
{ 8128, 10, -3 },
{ 107373, 10, -4 },
{ 3242, 10, -3 },
{ 30151, 10, -4 },
{ 3862, 10, -3 },
{ 49741, 10, -4 },
{ 5821, 10, -3 },
{ 55941, 10, -4 },
{ 68353, 10, -4 },
{ 60167, 10, -4 },
{ 63309, 10, -4 },
{ 0, 10, 0 },
{ 398, 10, -3 },
{ 11793, 10, -4 },
{ 88468, 10, -4 },
{ 90737, 10, -4 },
{ 82268, 10, -4 },
{ 36506, 10, -4 },
{ 28037, 10, -4 },
{ 30306, 10, -4 }
},
y {
{ 1, 10, 0 },
{ 80739, 10, -4 },
{ 103147, 10, -4 },
{ 76973, 10, -4 },
{ 80739, 10, -4 },
{ 116018, 10, -4 },
{ 131052, 10, -4 },
{ 100557, 10, -4 },
{ 60739, 10, -4 },
{ 115507, 10, -4 },
{ 143084, 10, -4 },
{ 135529, 10, -4 },
{ 130239, 10, -4 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 110226, 10, -4 },
{ 50739, 10, -4 },
{ 89399, 10, -4 },
{ 9609, 10, -3 },
{ 86309, 10, -4 },
{ 105226, 10, -4 },
{ 87354, 10, -4 },
{ 92354, 10, -4 },
{ 115226, 10, -4 },
{ 75739, 10, -4 },
{ 90212, 10, -4 },
{ 78537, 10, -4 },
{ 106237, 10, -4 },
{ 102636, 10, -4 },
{ 65739, 10, -4 },
{ 100444, 10, -4 },
{ 60739, 10, -4 },
{ 99546, 10, -4 },
{ 112417, 10, -4 },
{ 120007, 10, -4 },
{ 133097, 10, -4 },
{ 65739, 10, -4 },
{ 128097, 10, -4 },
{ 119108, 10, -4 },
{ 75739, 10, -4 },
{ 134143, 10, -4 },
{ 84923, 10, -4 },
{ 124361, 10, -4 },
{ 117305, 10, -4 },
{ 93125, 10, -4 },
{ 124075, 10, -4 },
{ 139116, 10, -4 },
{ 144088, 10, -4 },
{ 110226, 10, -4 },
{ 12889, 10, -3 },
{ 80739, 10, -4 },
{ 45739, 10, -4 },
{ 45739, 10, -4 },
{ 148155, 10, -4 },
{ 91047, 10, -4 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 83611, 10, -4 },
{ 89899, 10, -4 },
{ 109127, 10, -4 },
{ 81394, 10, -4 },
{ 93251, 10, -4 },
{ 8623, 10, -3 },
{ 12075, 10, -3 },
{ 72639, 10, -4 },
{ 95228, 10, -4 },
{ 86568, 10, -4 },
{ 85196, 10, -4 },
{ 74636, 10, -4 },
{ 73719, 10, -4 },
{ 82439, 10, -4 },
{ 100172, 10, -4 },
{ 59539, 10, -4 },
{ 95186, 10, -4 },
{ 102966, 10, -4 },
{ 57639, 10, -4 },
{ 94071, 10, -4 },
{ 95728, 10, -4 },
{ 118482, 10, -4 },
{ 117192, 10, -4 },
{ 66815, 10, -4 },
{ 59913, 10, -4 },
{ 134221, 10, -4 },
{ 123257, 10, -4 },
{ 81939, 10, -4 },
{ 137519, 10, -4 },
{ 76003, 10, -4 },
{ 80774, 10, -4 },
{ 80315, 10, -4 },
{ 89071, 10, -4 },
{ 123369, 10, -4 },
{ 118594, 10, -4 },
{ 11124, 10, -3 },
{ 95041, 10, -4 },
{ 87228, 10, -4 },
{ 91209, 10, -4 },
{ 118411, 10, -4 },
{ 126596, 10, -4 },
{ 129739, 10, -4 },
{ 134164, 10, -4 },
{ 142847, 10, -4 },
{ 144067, 10, -4 },
{ 143655, 10, -4 },
{ 150104, 10, -4 },
{ 104026, 10, -4 },
{ 110226, 10, -4 },
{ 116426, 10, -4 },
{ 130179, 10, -4 },
{ 134954, 10, -4 },
{ 127601, 10, -4 },
{ 86108, 10, -4 },
{ 83839, 10, -4 },
{ 75369, 10, -4 },
{ 63839, 10, -4 },
{ 121572, 10, -4 },
{ 14646, 10, -3 },
{ 13424, 10, -3 },
{ 51108, 10, -4 },
{ 42639, 10, -4 },
{ 40369, 10, -4 },
{ 40369, 10, -4 },
{ 42639, 10, -4 },
{ 51108, 10, -4 },
{ 153819, 10, -4 },
{ 150677, 10, -4 },
{ 142491, 10, -4 },
{ 92963, 10, -4 },
{ 8515, 10, -3 },
{ 89131, 10, -4 },
{ 9631, 10, -4 },
{ 181, 10, -2 },
{ 20369, 10, -4 },
{ 20369, 10, -4 },
{ 181, 10, -2 },
{ 9631, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
20,
21,
22,
23,
25,
26,
27,
30,
31,
32,
34,
36,
37,
38,
40,
41,
42,
43
},
aid2 {
2,
28,
4,
3,
44,
46,
2,
3,
8,
9,
19,
10,
48,
11,
12,
52,
53,
50
}
}
}
}
}
},
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 { 118, 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 18
},
{
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 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 "2021.05.07"
},
value binary '00000371F07F3E000000200000000000000000000000000000002448
00000000000000000000001E00000800000D7CF180070208030006000800009008000000000000
00000001080000131016008000264000072000970001F8FCFECE00000000000000000000000000
000000000000000000'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 "magnesium;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,
4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3
,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro
pyran-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;
diacetate"
},
{
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 "magnesium;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[(2S,3R
,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-3,4,10-trih
ydroxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,6
,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;diacetate"
},
{
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 "magnesium;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3
R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2
-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydro
xy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-az
acyclopentadecan-15-one;diacetate"
},
{
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 "magnesium;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,
4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihyd
roxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,1
0,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;diacetate"
},
{
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 "magnesium;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,
4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-13-[(2R,4R,
5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,6,8,10,12,14-heptam
ethyl-3,4,10-tris(oxidanyl)-1-oxa-6-azacyclopentadecan-15-one;diethanoate"
},
{
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 "magnesium;(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,
4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3
,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro
pyran-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one;
diacetate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C38H72N2O12.2C2H4O2.Mg/c1-15-27-38(10,46)31(42)24
(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(2
3(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;2*1-2(3)4;/h20-33,35,41-4
3,45-46H,15-19H2,1-14H3;2*1H3,(H,3,4);/q;;;+2/p-2/t20-,21-,22+,23-,24-,25+,26+
,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RJKNQTXUUQAPGC-HHTBEPLVSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "890.5201761"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C42H78MgN2O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "891.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC
)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC(=O)[O-].CC(=O)[O-].[Mg+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H](
[C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]
([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O.CC(=O)[O-].CC(=O)[O-].[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 "2021.05.07"
},
value fval { 26, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "890.5201761"
}
},
count {
heavy-atom 61,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}