PC-Compounds ::= {
{
id {
id cid 25200277
},
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,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153
},
element {
p,
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
4,
5,
5,
7,
7,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
29,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
36,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
45,
45,
45,
47,
47,
47,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
60,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67,
67,
68,
69,
69,
69
},
aid2 {
2,
6,
41,
42,
22,
20,
31,
25,
32,
30,
34,
30,
119,
32,
35,
44,
46,
48,
58,
53,
138,
56,
69,
59,
28,
38,
46,
18,
19,
21,
70,
20,
71,
72,
23,
73,
74,
22,
75,
24,
76,
77,
23,
78,
79,
80,
25,
26,
81,
27,
82,
83,
84,
85,
35,
86,
87,
32,
36,
88,
30,
33,
47,
89,
44,
90,
91,
92,
37,
93,
94,
37,
45,
95,
43,
39,
96,
97,
98,
99,
40,
100,
101,
40,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
49,
50,
114,
46,
48,
112,
113,
115,
116,
117,
51,
118,
120,
121,
122,
52,
123,
54,
55,
53,
57,
56,
124,
125,
126,
127,
61,
128,
59,
129,
130,
131,
132,
133,
134,
135,
60,
62,
64,
136,
65,
137,
63,
139,
140,
66,
67,
141,
142,
143,
144,
68,
145,
68,
146,
147,
148,
149,
150,
151,
152,
153
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 18,
top 19,
bottom 21,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 22,
bottom 18,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 20,
bottom 23,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 26,
bottom 25,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 27,
bottom 24,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 16,
top 36,
bottom 32,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 30,
top 33,
bottom 47,
below 89,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 5,
top 29,
bottom 7,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 5,
top 37,
bottom 45,
below 95,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 35,
top 50,
bottom 49,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 12,
top 45,
bottom 51,
below 118,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 13,
top 56,
bottom 52,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 14,
top 59,
bottom 53,
below 129,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 59,
top 62,
bottom 64,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 62,
top 66,
bottom 67,
below 141,
parity clockwise,
type tetrahedral
},
planar {
left 50,
ltop 43,
lbottom 123,
right 52,
rtop 57,
rbottom 53,
parity opposite,
type planar
},
planar {
left 51,
ltop 48,
lbottom 54,
right 55,
rtop 128,
rbottom 61,
parity opposite,
type planar
},
planar {
left 61,
ltop 55,
lbottom 137,
right 65,
rtop 145,
rbottom 68,
parity opposite,
type planar
},
planar {
left 66,
ltop 63,
lbottom 146,
right 68,
rtop 65,
rbottom 150,
parity same,
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,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153
},
conformers {
{
x {
{ 33226, 10, -4 },
{ 43075, 10, -4 },
{ 30218, 10, -4 },
{ 76548, 10, -4 },
{ 121262, 10, -4 },
{ 31489, 10, -4 },
{ 102744, 10, -4 },
{ 95844, 10, -4 },
{ 46562, 10, -4 },
{ 121262, 10, -4 },
{ 95281, 10, -4 },
{ 102205, 10, -4 },
{ 42937, 10, -4 },
{ 36249, 10, -4 },
{ 5698, 10, -3 },
{ 103941, 10, -4 },
{ 53335, 10, -4 },
{ 43486, 10, -4 },
{ 59763, 10, -4 },
{ 40066, 10, -4 },
{ 56754, 10, -4 },
{ 46495, 10, -4 },
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{ 66153, 10, -4 },
{ 67888, 10, -4 },
{ 69572, 10, -4 },
{ 59227, 10, -4 },
{ 95281, 10, -4 },
{ 12134, 10, -3 },
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{ 23789, 10, -4 },
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{ 31248, 10, -4 },
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{ 2866, 10, -3 },
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{ 95281, 10, -4 },
{ 86621, 10, -4 },
{ 4332, 10, -3 },
{ 2, 10, 0 },
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{ 1904, 10, -3 },
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{ 99956, 10, -4 },
{ 118707, 10, -4 },
{ 114722, 10, -4 },
{ 28857, 10, -4 },
{ 3604, 10, -3 },
{ 41069, 10, -4 },
{ 22301, 10, -4 },
{ 17272, 10, -4 },
{ 24454, 10, -4 },
{ 108616, 10, -4 },
{ 116587, 10, -4 },
{ 46468, 10, -4 },
{ 133102, 10, -4 },
{ 135306, 10, -4 },
{ 12682, 10, -3 },
{ 10902, 10, -3 },
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{ 4836, 10, -3 },
{ 43022, 10, -4 },
{ 36066, 10, -4 },
{ 26864, 10, -4 },
{ 44518, 10, -4 },
{ 89081, 10, -4 },
{ 95281, 10, -4 },
{ 101481, 10, -4 },
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{ 47094, 10, -4 },
{ 169, 10, -2 },
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{ 231, 10, -2 },
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{ 86982, 10, -4 },
{ 90687, 10, -4 },
{ 6539, 10, -3 },
{ 7796, 10, -3 },
{ 36884, 10, -4 },
{ 73286, 10, -4 },
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{ 54588, 10, -4 },
{ 62534, 10, -4 },
{ 63931, 10, -4 },
{ 8333, 10, -3 },
{ 89721, 10, -4 },
{ 9199, 10, -3 },
{ 83521, 10, -4 },
{ 65315, 10, -4 },
{ 28194, 10, -4 },
{ 206, 10, -2 },
{ 24984, 10, -4 }
},
y {
{ -3083, 10, -3 },
{ -29094, 10, -4 },
{ -13772, 10, -4 },
{ 26763, 10, -4 },
{ -9321, 10, -4 },
{ -20982, 10, -4 },
{ -2641, 10, -4 },
{ 16814, 10, -4 },
{ 14637, 10, -4 },
{ 10679, 10, -4 },
{ 5679, 10, -4 },
{ -9473, 10, -4 },
{ 23209, 10, -4 },
{ -1393, 10, -4 },
{ 19339, 10, -4 },
{ 20679, 10, -4 },
{ -903, 10, -4 },
{ -2639, 10, -4 },
{ -8563, 10, -4 },
{ -12036, 10, -4 },
{ 8494, 10, -4 },
{ -19697, 10, -4 },
{ -1796, 10, -3 },
{ 11914, 10, -4 },
{ 21763, 10, -4 },
{ 2518, 10, -4 },
{ 26763, 10, -4 },
{ 25679, 10, -4 },
{ 859, 10, -4 },
{ -4321, 10, -4 },
{ -6111, 10, -4 },
{ 20679, 10, -4 },
{ -4186, 10, -4 },
{ -19321, 10, -4 },
{ 24174, 10, -4 },
{ 35679, 10, -4 },
{ -14344, 10, -4 },
{ 25679, 10, -4 },
{ 40679, 10, -4 },
{ 35679, 10, -4 },
{ -40679, 10, -4 },
{ -32567, 10, -4 },
{ 29174, 10, -4 },
{ 5679, 10, -4 },
{ -24321, 10, -4 },
{ 10679, 10, -4 },
{ 5926, 10, -4 },
{ -19321, 10, -4 },
{ 39089, 10, -4 },
{ 26586, 10, -4 },
{ -24321, 10, -4 },
{ 16927, 10, -4 },
{ 14339, 10, -4 },
{ -34321, 10, -4 },
{ -19321, 10, -4 },
{ 5679, 10, -4 },
{ 11927, 10, -4 },
{ -6053, 10, -4 },
{ 10679, 10, -4 },
{ 5679, 10, -4 },
{ -24321, 10, -4 },
{ 10679, 10, -4 },
{ 5679, 10, -4 },
{ -5128, 10, -4 },
{ -19321, 10, -4 },
{ -4321, 10, -4 },
{ 10679, 10, -4 },
{ -9321, 10, -4 },
{ 1196, 10, -4 },
{ 174, 10, -4 },
{ 3561, 10, -4 },
{ -1562, 10, -4 },
{ -11663, 10, -4 },
{ -3814, 10, -4 },
{ -17862, 10, -4 },
{ 14652, 10, -4 },
{ 9214, 10, -4 },
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{ -2416, 10, -3 },
{ -19037, 10, -4 },
{ 12455, 10, -4 },
{ 16888, 10, -4 },
{ 398, 10, -4 },
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{ 6198, 10, -4 },
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{ -1362, 10, -4 },
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{ -5271, 10, -4 },
{ 1643, 10, -4 },
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{ 41505, 10, -4 },
{ 34602, 10, -4 },
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{ 26755, 10, -4 },
{ 45428, 10, -4 },
{ 45428, 10, -4 },
{ 34602, 10, -4 },
{ 41505, 10, -4 },
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{ -26461, 10, -4 },
{ -33643, 10, -4 },
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{ -29071, 10, -4 },
{ -29071, 10, -4 },
{ 31917, 10, -4 },
{ 58, 10, -3 },
{ 9067, 10, -4 },
{ 11271, 10, -4 },
{ -15765, 10, -4 },
{ 347, 10, -3 },
{ 3828, 10, -3 },
{ 45236, 10, -4 },
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{ -13121, 10, -4 },
{ 76, 10, -3 },
{ 17296, 10, -4 },
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{ 6558, 10, -4 },
{ -227, 10, -4 },
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{ 2579, 10, -4 },
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{ -7248, 10, -4 },
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{ 5309, 10, -4 },
{ 13779, 10, -4 },
{ 16048, 10, -4 },
{ -4572, 10, -4 },
{ 7184, 10, -4 },
{ 2801, 10, -4 },
{ -4793, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
17,
20,
22,
24,
25,
28,
29,
30,
34,
43,
48,
53,
56,
60,
63
},
aid2 {
21,
3,
2,
26,
82,
88,
47,
7,
37,
49,
12,
13,
14,
64,
67
}
}
}
}
}
},
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 { 194, 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 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
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source "Xemistry GmbH",
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},
value ival 8
},
{
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 '00000371F07E3C020000000000000000000000000000000000003C48
80000000000000000000001E08000820000D3CE180060208030007308842A1D218820000002000
00080801C800081B141600A12407500007E6009FB00398E8F48E00000000000000004000020000
008000000000000000'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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-12
-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]-1-methyl-et
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-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento
ne"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-12
-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-
1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azat
ricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30
S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-dimethy
lphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy
-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9
]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-12
-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-
1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azat
ricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-12
-[(2R)-1-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]propan-2-yl]
-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-1,18-bis(oxidanyl)-11,36-dioxa-4
-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento
ne"
},
{
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 "(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-12
-[(1R)-2-[(1S,3R,4R)-4-dimethylphosphoryloxy-3-methoxy-cyclohexyl]-1-methyl-et
hyl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4
-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pento
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-
40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28
-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10
)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-2
6,28-31H2,1-12H3/b15-13+,18-14-,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40?,41+
,43-,44+,45+,46-,48-,49+,53-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BUROJSBIWGDYCN-NAPIOXJUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 59, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "989.56294335"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C53H84NO14P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "990.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CC
CCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC"
},
{
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]1CCC2C[C@@H](/C(=C/C=C/C=C\[C@H](C[C@H](C(=O)[C@@H]
([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H]
(C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC"
},
{
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 { 202, 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 "989.56294335"
}
},
count {
heavy-atom 69,
atom-chiral 15,
atom-chiral-def 14,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}