PC-Compounds ::= {
{
id {
id cid 16151567
},
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 {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
39,
40,
41,
41,
42,
43,
43,
44,
45,
50,
50,
51,
51,
52,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
67,
68,
69,
70,
70,
71,
72,
73,
74,
76,
76,
76,
77,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
90,
91,
92,
93,
94,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
97,
98,
98,
98,
99,
99,
99,
100,
100,
100,
101,
101,
101
},
aid2 {
46,
76,
47,
77,
48,
78,
49,
79,
46,
47,
48,
49,
90,
91,
94,
12,
14,
16,
20,
13,
15,
17,
21,
14,
18,
22,
15,
19,
23,
46,
48,
47,
49,
24,
26,
25,
27,
28,
33,
29,
34,
30,
35,
31,
36,
37,
39,
38,
40,
25,
28,
29,
27,
30,
31,
32,
32,
41,
42,
43,
37,
44,
38,
45,
39,
50,
40,
51,
56,
57,
54,
55,
42,
52,
53,
44,
45,
58,
59,
52,
60,
53,
61,
62,
62,
60,
63,
61,
64,
63,
65,
64,
66,
59,
65,
66,
68,
69,
67,
72,
73,
70,
71,
68,
69,
74,
75,
71,
72,
73,
74,
75,
75,
80,
102,
103,
81,
104,
105,
82,
106,
107,
83,
108,
109,
110,
111,
112,
113,
114,
115,
84,
86,
85,
87,
88,
116,
89,
117,
92,
118,
93,
119,
89,
90,
91,
92,
93,
120,
121,
95,
122,
123,
96,
124,
125,
97,
126,
127,
98,
128,
129,
99,
130,
131,
100,
132,
133,
101,
134,
135,
136,
137,
138
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
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,
double,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 10,
above 12,
top 14,
bottom 16,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 13,
top 15,
bottom 17,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 14,
bottom 18,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 15,
bottom 19,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 46,
bottom 12,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 13,
bottom 47,
below 49,
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 {
{ 117279, 10, -4 },
{ 47066, 10, -4 },
{ 123911, 10, -4 },
{ 72032, 10, -4 },
{ 129198, 10, -4 },
{ 62066, 10, -4 },
{ 127159, 10, -4 },
{ 57358, 10, -4 },
{ 120768, 10, -4 },
{ 104751, 10, -4 },
{ 70729, 10, -4 },
{ 102306, 10, -4 },
{ 62068, 10, -4 },
{ 112355, 10, -4 },
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{ 97389, 10, -4 },
{ 79389, 10, -4 },
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{ 62068, 10, -4 },
{ 111847, 10, -4 },
{ 70889, 10, -4 },
{ 112015, 10, -4 },
{ 52968, 10, -4 },
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{ 79389, 10, -4 },
{ 97389, 10, -4 },
{ 88328, 10, -4 },
{ 84316, 10, -4 },
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{ 107856, 10, -4 },
{ 8077, 10, -3 },
{ 70889, 10, -4 },
{ 77012, 10, -4 },
{ 52968, 10, -4 },
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{ 37953, 10, -4 },
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{ 6709, 10, -3 },
{ 125461, 10, -4 },
{ 35945, 10, -4 },
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{ 56651, 10, -4 },
{ 56546, 10, -4 },
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{ 37273, 10, -4 },
{ 30892, 10, -4 },
{ 2, 10, 0 },
{ 27387, 10, -4 },
{ 36743, 10, -4 },
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{ 42066, 10, -4 },
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{ 136433, 10, -4 },
{ 142131, 10, -4 },
{ 152097, 10, -4 },
{ 157796, 10, -4 },
{ 167762, 10, -4 },
{ 17346, 10, -3 },
{ 183426, 10, -4 },
{ 127955, 10, -4 },
{ 130221, 10, -4 },
{ 37316, 10, -4 },
{ 37316, 10, -4 },
{ 131378, 10, -4 },
{ 119766, 10, -4 },
{ 7485, 10, -3 },
{ 82623, 10, -4 },
{ 128233, 10, -4 },
{ 120758, 10, -4 },
{ 116174, 10, -4 },
{ 52435, 10, -4 },
{ 50166, 10, -4 },
{ 41697, 10, -4 },
{ 127067, 10, -4 },
{ 99821, 10, -4 },
{ 138333, 10, -4 },
{ 88592, 10, -4 },
{ 137548, 10, -4 },
{ 103178, 10, -4 },
{ 120836, 10, -4 },
{ 128045, 10, -4 },
{ 142064, 10, -4 },
{ 134855, 10, -4 },
{ 136501, 10, -4 },
{ 143709, 10, -4 },
{ 157728, 10, -4 },
{ 15052, 10, -3 },
{ 152165, 10, -4 },
{ 159374, 10, -4 },
{ 173393, 10, -4 },
{ 166184, 10, -4 },
{ 16783, 10, -3 },
{ 175038, 10, -4 },
{ 183939, 10, -4 },
{ 189605, 10, -4 },
{ 182914, 10, -4 }
},
y {
{ 48108, 10, -4 },
{ -12033, 10, -4 },
{ 16536, 10, -4 },
{ -19442, 10, -4 },
{ 3554, 10, -3 },
{ -20694, 10, -4 },
{ 30989, 10, -4 },
{ -17418, 10, -4 },
{ -34324, 10, -4 },
{ 24291, 10, -4 },
{ 1631, 10, -4 },
{ 34477, 10, -4 },
{ 6631, 10, -4 },
{ 31502, 10, -4 },
{ -3373, 10, -4 },
{ 1684, 10, -3 },
{ 6631, 10, -4 },
{ 37775, 10, -4 },
{ 16632, 10, -4 },
{ 16583, 10, -4 },
{ -8784, 10, -4 },
{ 38713, 10, -4 },
{ 1563, 10, -4 },
{ 21978, 10, -4 },
{ 16632, 10, -4 },
{ 6423, 10, -4 },
{ 1285, 10, -4 },
{ 3107, 10, -3 },
{ 21632, 10, -4 },
{ 6895, 10, -4 },
{ -9855, 10, -4 },
{ 32046, 10, -4 },
{ 48169, 10, -4 },
{ 217, 10, -2 },
{ 22284, 10, -4 },
{ -14061, 10, -4 },
{ 47876, 10, -4 },
{ 13679, 10, -4 },
{ 32877, 10, -4 },
{ -8853, 10, -4 },
{ -12079, 10, -4 },
{ -20177, 10, -4 },
{ 37324, 10, -4 },
{ 4637, 10, -3 },
{ 32116, 10, -4 },
{ 38384, 10, -4 },
{ -12033, 10, -4 },
{ 24878, 10, -4 },
{ -12148, 10, -4 },
{ -2593, 10, -4 },
{ -24162, 10, -4 },
{ -37566, 10, -4 },
{ -27138, 10, -4 },
{ 40724, 10, -4 },
{ -909, 10, -3 },
{ 50779, 10, -4 },
{ 8919, 10, -4 },
{ 49443, 10, -4 },
{ 34766, 10, -4 },
{ -51435, 10, -4 },
{ -19245, 10, -4 },
{ -34304, 10, -4 },
{ 51072, 10, -4 },
{ -1196, 10, -4 },
{ 51501, 10, -4 },
{ 27556, 10, -4 },
{ -35128, 10, -4 },
{ -45517, 10, -4 },
{ -29249, 10, -4 },
{ 47202, 10, -4 },
{ 18196, 10, -4 },
{ 166, 10, -3 },
{ -6666, 10, -4 },
{ -23264, 10, -4 },
{ -16819, 10, -4 },
{ 54989, 10, -4 },
{ -3373, 10, -4 },
{ 7199, 10, -4 },
{ -24626, 10, -4 },
{ 64714, 10, -4 },
{ 5287, 10, -4 },
{ -2329, 10, -4 },
{ -27252, 10, -4 },
{ -11224, 10, -4 },
{ -27094, 10, -4 },
{ -8934, 10, -4 },
{ -36519, 10, -4 },
{ -18718, 10, -4 },
{ -24165, 10, -4 },
{ -24667, 10, -4 },
{ -34007, 10, -4 },
{ -18857, 10, -4 },
{ -3952, 10, -3 },
{ -42542, 10, -4 },
{ -41715, 10, -4 },
{ -49932, 10, -4 },
{ -49106, 10, -4 },
{ -57323, 10, -4 },
{ -56496, 10, -4 },
{ -64714, 10, -4 },
{ -63887, 10, -4 },
{ 49818, 10, -4 },
{ 5746, 10, -3 },
{ 612, 10, -4 },
{ -7358, 10, -4 },
{ 4199, 10, -4 },
{ 6779, 10, -4 },
{ -27983, 10, -4 },
{ -1898, 10, -3 },
{ 66159, 10, -4 },
{ 70743, 10, -4 },
{ 63268, 10, -4 },
{ 2187, 10, -4 },
{ 10657, 10, -4 },
{ 8387, 10, -4 },
{ -14316, 10, -4 },
{ -33211, 10, -4 },
{ -6542, 10, -4 },
{ -41038, 10, -4 },
{ -21823, 10, -4 },
{ -45658, 10, -4 },
{ -45136, 10, -4 },
{ -48538, 10, -4 },
{ -3912, 10, -3 },
{ -35719, 10, -4 },
{ -52527, 10, -4 },
{ -55928, 10, -4 },
{ -46511, 10, -4 },
{ -4311, 10, -3 },
{ -59918, 10, -4 },
{ -63319, 10, -4 },
{ -53902, 10, -4 },
{ -50501, 10, -4 },
{ -67309, 10, -4 },
{ -7071, 10, -3 },
{ -70066, 10, -4 },
{ -63375, 10, -4 },
{ -57708, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
12,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38,
39,
40,
41,
41,
42,
43,
43,
44,
45,
50,
50,
51,
51,
52,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
67,
68,
69,
70,
70,
71,
72,
73,
74,
82,
82,
83,
83,
84,
85,
86,
87,
88,
88,
89,
90,
91
},
aid2 {
90,
91,
20,
21,
22,
23,
46,
47,
24,
26,
25,
27,
28,
33,
29,
34,
30,
35,
31,
36,
37,
39,
38,
40,
25,
28,
29,
27,
30,
31,
32,
32,
41,
42,
43,
37,
44,
38,
45,
39,
50,
40,
51,
56,
57,
54,
55,
42,
52,
53,
44,
45,
58,
59,
52,
60,
53,
61,
62,
62,
60,
63,
61,
64,
63,
65,
64,
66,
59,
65,
66,
68,
69,
67,
72,
73,
70,
71,
68,
69,
74,
75,
71,
72,
73,
74,
75,
75,
84,
86,
85,
87,
88,
89,
92,
93,
89,
90,
91,
92,
93
}
}
}
}
}
},
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 { 655, 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 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 0
},
{
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 13
},
{
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 '00000371F07E3C000000000000000000000018300001620408103060
8102040800005801FC00001E00000000000E08E19E0632C8F30C1400A80324F24C008280202102
2008D821386C980826F6C8B19986300865E001C8E80798D8F38F88000200000200001000040000
040000000000000000'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 "diethyl
(5R,66S)-80-octyl-4,67-dioxo-3,68-dioxa-80-azaheptatriacontacyclo[73.3.1.170,
74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45.012,16.013,47.014,
50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.032,36.034,52.035,5
5.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.056,65.060,65.060,66
]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24(51),25,2
7,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81),71,73,75
,77-tetratriacontaene-5,66-dicarboxylate"
},
{
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 "(5R,66S)-80-octyl-4,67-dioxo-3,68-dioxa-80-azaheptatriacon
tacyclo[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45
.012,16.013,47.014,50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.
032,36.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.0
56,65.060,65.060,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,1
6,20,22,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57
,63,70(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylic acid diethyl ester"
},
{
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 "diethyl
(5R,66S)-80-octyl-4,67-dioxo-3,68-dioxa-80-azaheptatriacontacyc
lo[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010
,18.011,45.012,16.013,47.014,50.015,23.017,21.020,28.022,26.0<
SUP>24,51.025,33.027,31.030,38.032
,36.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.0<
SUP>49,53.054,64.056,65.060,65.060
,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24
(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81)
,71,73,75,77-tetratriacontaene-5,66-dicarboxylate"
},
{
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 "diethyl
(5R,66S)-80-octyl-4,67-dioxo-3,68-dioxa-80-azaheptatriacontacyclo[73.3.1.170,
74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45.012,16.013,47.014,
50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.032,36.034,52.035,5
5.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.056,65.060,65.060,66
]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24(51),25,2
7,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81),71,73,75
,77-tetratriacontaene-5,66-dicarboxylate"
},
{
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 "diethyl
(5R,66S)-80-octyl-4,67-bis(oxidanylidene)-3,68-dioxa-80-azaheptatriacontacycl
o[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45.012,1
6.013,47.014,50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.032,36
.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.056,65.
060,65.060,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,2
2,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70
(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylate"
},
{
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 "(5R,66S)-4,67-diketo-80-octyl-3,68-dioxa-80-azaheptatriaco
ntacyclo[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,4
5.012,16.013,47.014,50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38
.032,36.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.
056,65.060,65.060,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,
16,20,22,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,5
7,63,70(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylic acid diethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C92H37NO8/c1-4-7-8-9-10-11-16-93-25-14-12-21-17-2
3(25)24-18-22(13-15-26(24)93)20-101-86(97)92(84(95)99-6-3)88-76-60-49-38-31-30
-34-27-28-33-29-32(27)43-52-41(34)48-37(30)39-40(38)51-47-50(39)61-59(48)75-63
(52)65-54(43)45-36(29)46-55-44(33)53(42(49)35(28)31)64(76)66(55)78-68-57(46)56
(45)67-71-72(68)82(90(78,88)92)74-70(80(88)62(51)60)58(47)69-73(74)81(71)89(77
(65)67)87(75,79(61)69)91(89,83(94)98-5-2)85(96)100-19-21/h12-15,17-18H,4-11,16
,19-20H2,1-3H3/t87?,88?,89?,90?,91-,92+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZSCCUBLZELOQPX-LQMIIOESSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 189, 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 "1283.25191714"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C92H37NO8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1284.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCN1C2=C3C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C%
13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%18=C%18C%16=C%16C%15=C%15C%23=C%1
4C%12=C%12C%10=C%10C9=C7C7=C9C%10=C%12C%23=C%10C9=C9C7=C5C5=C(C%22=C%18C7=C%16
C%12(C%15%10C%12(C(=O)OCC%10=CC3=C1C=C%10)C(=O)OCC)C9=C57)C6=C%21C8=C%20C4=C%1
1C%19=C%17%13)C(=O)OCC)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCN1C2=C3C=C(COC(=O)[C@@]4(C56C47C8=C9C4=C%10C%11=C%
12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%18=C%18C%16=C%16C%15=C%15C%23
=C%14C%12=C%12C%10=C%10C9=C7C7=C9C%10=C%12C%23=C%10C9=C9C7=C5C5=C(C%22=C%18C7=
C%16C%12(C%15%10[C@]%12(C(=O)OCC%10=CC3=C1C=C%10)C(=O)OCC)C9=C57)C6=C%21C8=C%2
0C4=C%11C%19=C%17%13)C(=O)OCC)C=C2"
},
{
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 { 11, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1283.25191714"
}
},
count {
heavy-atom 101,
atom-chiral 6,
atom-chiral-def 2,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}