PC-Compounds ::= {
{
id {
id cid 16156082
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
50,
51,
52,
53,
54,
54,
55,
55,
56,
56,
57,
58,
59,
60,
61,
62,
62,
63,
64,
65,
66,
67,
69,
69,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
83,
83,
83,
84,
84,
84,
85,
85,
86,
86,
87,
88,
88,
89,
89,
90
},
aid2 {
81,
83,
82,
84,
20,
25,
71,
19,
26,
72,
8,
9,
10,
19,
7,
11,
15,
20,
12,
16,
25,
17,
18,
26,
13,
21,
14,
22,
13,
23,
14,
24,
14,
28,
33,
30,
34,
27,
35,
29,
36,
69,
91,
70,
92,
27,
31,
29,
32,
28,
31,
30,
32,
93,
94,
95,
96,
37,
41,
38,
42,
39,
40,
34,
43,
44,
36,
45,
46,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
56,
50,
57,
54,
55,
58,
59,
60,
61,
62,
58,
60,
59,
61,
57,
63,
64,
63,
64,
65,
66,
65,
66,
67,
68,
67,
68,
68,
73,
74,
75,
76,
97,
98,
99,
100,
101,
102,
77,
103,
78,
104,
79,
105,
80,
106,
81,
107,
81,
108,
82,
109,
82,
110,
85,
111,
112,
86,
113,
114,
87,
88,
87,
89,
115,
90,
116,
90,
117,
118
},
order {
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,
double,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 8,
top 9,
bottom 10,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 7,
top 11,
bottom 15,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 16,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 17,
bottom 18,
below 26,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 4,
top 69,
bottom 5,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 70,
bottom 6,
below 92,
parity counterclockwise,
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
},
conformers {
{
x {
{ 134166, 10, -4 },
{ 113187, 10, -4 },
{ 77798, 10, -4 },
{ 96807, 10, -4 },
{ 84316, 10, -4 },
{ 70729, 10, -4 },
{ 62068, 10, -4 },
{ 80656, 10, -4 },
{ 88328, 10, -4 },
{ 70889, 10, -4 },
{ 79389, 10, -4 },
{ 62068, 10, -4 },
{ 79389, 10, -4 },
{ 70729, 10, -4 },
{ 70889, 10, -4 },
{ 52968, 10, -4 },
{ 102306, 10, -4 },
{ 77012, 10, -4 },
{ 94298, 10, -4 },
{ 83211, 10, -4 },
{ 97389, 10, -4 },
{ 61909, 10, -4 },
{ 88328, 10, -4 },
{ 52968, 10, -4 },
{ 62997, 10, -4 },
{ 88376, 10, -4 },
{ 104751, 10, -4 },
{ 8077, 10, -3 },
{ 66858, 10, -4 },
{ 471, 10, -2 },
{ 97389, 10, -4 },
{ 52888, 10, -4 },
{ 61909, 10, -4 },
{ 52888, 10, -4 },
{ 112329, 10, -4 },
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{ 110386, 10, -4 },
{ 56906, 10, -4 },
{ 102749, 10, -4 },
{ 42754, 10, -4 },
{ 82552, 10, -4 },
{ 37953, 10, -4 },
{ 64681, 10, -4 },
{ 42579, 10, -4 },
{ 118262, 10, -4 },
{ 102426, 10, -4 },
{ 99229, 10, -4 },
{ 35156, 10, -4 },
{ 117503, 10, -4 },
{ 87273, 10, -4 },
{ 74725, 10, -4 },
{ 35945, 10, -4 },
{ 44894, 10, -4 },
{ 77114, 10, -4 },
{ 30892, 10, -4 },
{ 125921, 10, -4 },
{ 127649, 10, -4 },
{ 8398, 10, -3 },
{ 37273, 10, -4 },
{ 6709, 10, -3 },
{ 27387, 10, -4 },
{ 47986, 10, -4 },
{ 65085, 10, -4 },
{ 2, 10, 0 },
{ 56651, 10, -4 },
{ 27112, 10, -4 },
{ 56546, 10, -4 },
{ 36743, 10, -4 },
{ 102436, 10, -4 },
{ 84653, 10, -4 },
{ 77798, 10, -4 },
{ 106113, 10, -4 },
{ 109304, 10, -4 },
{ 11148, 10, -3 },
{ 94584, 10, -4 },
{ 88977, 10, -4 },
{ 119116, 10, -4 },
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{ 101961, 10, -4 },
{ 95703, 10, -4 },
{ 128279, 10, -4 },
{ 104083, 10, -4 },
{ 137434, 10, -4 },
{ 122002, 10, -4 },
{ 137719, 10, -4 },
{ 129549, 10, -4 },
{ 134989, 10, -4 },
{ 146668, 10, -4 },
{ 138668, 10, -4 },
{ 147137, 10, -4 },
{ 88895, 10, -4 },
{ 91416, 10, -4 },
{ 6249, 10, -3 },
{ 56797, 10, -4 },
{ 92238, 10, -4 },
{ 83956, 10, -4 },
{ 83998, 10, -4 },
{ 77798, 10, -4 },
{ 71598, 10, -4 },
{ 108382, 10, -4 },
{ 111883, 10, -4 },
{ 103844, 10, -4 },
{ 106291, 10, -4 },
{ 111682, 10, -4 },
{ 97196, 10, -4 },
{ 84083, 10, -4 },
{ 119782, 10, -4 },
{ 122653, 10, -4 },
{ 107339, 10, -4 },
{ 92332, 10, -4 },
{ 14319, 10, -3 },
{ 131356, 10, -4 },
{ 121078, 10, -4 },
{ 119418, 10, -4 },
{ 140514, 10, -4 },
{ 151908, 10, -4 },
{ 139069, 10, -4 },
{ 152662, 10, -4 }
},
y {
{ 15722, 10, -4 },
{ -25462, 10, -4 },
{ 16002, 10, -4 },
{ 33482, 10, -4 },
{ 23197, 10, -4 },
{ -6242, 10, -4 },
{ -1242, 10, -4 },
{ 32503, 10, -4 },
{ 14104, 10, -4 },
{ 24173, 10, -4 },
{ -1242, 10, -4 },
{ 8758, 10, -4 },
{ 8758, 10, -4 },
{ 13758, 10, -4 },
{ -16658, 10, -4 },
{ -6311, 10, -4 },
{ 26603, 10, -4 },
{ 40295, 10, -4 },
{ 23802, 10, -4 },
{ 2036, 10, -4 },
{ 8966, 10, -4 },
{ 2945, 10, -3 },
{ -6589, 10, -4 },
{ 13826, 10, -4 },
{ 13707, 10, -4 },
{ 38859, 10, -4 },
{ 16417, 10, -4 },
{ -17729, 10, -4 },
{ 38497, 10, -4 },
{ 5805, 10, -4 },
{ -1451, 10, -4 },
{ 24242, 10, -4 },
{ -21935, 10, -4 },
{ -16727, 10, -4 },
{ 23574, 10, -4 },
{ 45982, 10, -4 },
{ -3177, 10, -4 },
{ 41569, 10, -4 },
{ -1026, 10, -3 },
{ 26892, 10, -4 },
{ -28051, 10, -4 },
{ 1045, 10, -4 },
{ -32036, 10, -4 },
{ -16964, 10, -4 },
{ 14946, 10, -4 },
{ 56905, 10, -4 },
{ -19952, 10, -4 },
{ 19682, 10, -4 },
{ 4502, 10, -4 },
{ 59309, 10, -4 },
{ -35012, 10, -4 },
{ -907, 10, -3 },
{ -27119, 10, -4 },
{ -4544, 10, -3 },
{ 10322, 10, -4 },
{ 22082, 10, -4 },
{ 32407, 10, -4 },
{ -36986, 10, -4 },
{ 39329, 10, -4 },
{ -42177, 10, -4 },
{ -1454, 10, -3 },
{ -37123, 10, -4 },
{ -59309, 10, -4 },
{ -6213, 10, -4 },
{ -43001, 10, -4 },
{ -24693, 10, -4 },
{ -5339, 10, -3 },
{ -31138, 10, -4 },
{ 27934, 10, -4 },
{ -6976, 10, -4 },
{ 26002, 10, -4 },
{ 37142, 10, -4 },
{ 20649, 10, -4 },
{ 29162, 10, -4 },
{ -8249, 10, -4 },
{ -15014, 10, -4 },
{ 18661, 10, -4 },
{ 2735, 10, -3 },
{ -15017, 10, -4 },
{ -21184, 10, -4 },
{ 22697, 10, -4 },
{ -24801, 10, -4 },
{ 72, 10, -2 },
{ -23095, 10, -4 },
{ -1923, 10, -4 },
{ -17961, 10, -4 },
{ -10632, 10, -4 },
{ -6691, 10, -4 },
{ -22396, 10, -4 },
{ -1682, 10, -3 },
{ 30363, 10, -4 },
{ 4256, 10, -4 },
{ 19886, 10, -4 },
{ 13645, 10, -4 },
{ 43709, 10, -4 },
{ 43207, 10, -4 },
{ 26002, 10, -4 },
{ 32202, 10, -4 },
{ 26002, 10, -4 },
{ 31372, 10, -4 },
{ 39411, 10, -4 },
{ 42912, 10, -4 },
{ 15231, 10, -4 },
{ 35359, 10, -4 },
{ -2626, 10, -4 },
{ -18821, 10, -4 },
{ 12497, 10, -4 },
{ 33136, 10, -4 },
{ -1193, 10, -3 },
{ -26388, 10, -4 },
{ 4896, 10, -4 },
{ 5976, 10, -4 },
{ -29225, 10, -4 },
{ -17459, 10, -4 },
{ -13447, 10, -4 },
{ -3378, 10, -4 },
{ -28583, 10, -4 },
{ -19635, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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
},
aid1 {
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
27,
28,
29,
30,
31,
32,
33,
33,
34,
35,
35,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
48,
49,
50,
51,
52,
53,
54,
54,
55,
55,
56,
56,
57,
58,
59,
60,
61,
62,
62,
63,
64,
65,
66,
67,
69,
69,
70,
70,
73,
74,
75,
76,
77,
78,
79,
80,
85,
85,
86,
86,
88,
89
},
aid2 {
10,
15,
25,
26,
13,
21,
14,
22,
13,
23,
14,
24,
14,
28,
33,
30,
34,
27,
35,
29,
36,
91,
92,
27,
31,
29,
32,
28,
31,
30,
32,
37,
41,
38,
42,
39,
40,
34,
43,
44,
36,
45,
46,
39,
49,
40,
50,
47,
48,
47,
51,
48,
52,
51,
53,
52,
53,
49,
56,
50,
57,
54,
55,
58,
59,
60,
61,
62,
58,
60,
59,
61,
57,
63,
64,
63,
64,
65,
66,
65,
66,
67,
68,
67,
68,
68,
73,
74,
75,
76,
77,
78,
79,
80,
81,
81,
82,
82,
87,
88,
87,
89,
90,
90
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 503, 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 4
},
{
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 0
},
{
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 0
},
{
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 '00000371E07F30000000000000000000000000000001E3C60C103060
C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020
000888000E0C880C262284B11B863828E4C01188A80790F0EB0FE000020000100000C000040000
200001000008000000'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 "(1S,19S)-57,77-dimethyl-6,14-dioxa-57,77-diazaheptatriacon
tacyclo[50.4.3.320,22.324,26.344,45.22,5.215,18.230,47.18,12.120,41.149,53.021
,40.023,38.025,36.027,35.028,32.031,48.034,54.037,55.039,56.042,59.043,51.046,
50.056,59.329,68.361,62.371,72.219,72.033,60.063,83.064,73.065,66.067,80.069,7
0.074,82.075,78.079,81]octaoctaconta-2(88),3,5(87),8(86),9,11,15(85),16,18(84)
,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53(60),54,61,63,65,67(80),68(
78),69,71(75),73,79(81),82-heptatriacontaene"
},
{
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 "(1S,19S)-57,77-dimethyl-6,14-dioxa-57,77-diazaheptatriacon
tacyclo[50.4.3.320,22.324,26.344,45.22,5.215,18.230,47.18,12.120,41.149,53.021
,40.023,38.025,36.027,35.028,32.031,48.034,54.037,55.039,56.042,59.043,51.046,
50.056,59.329,68.361,62.371,72.219,72.033,60.063,83.064,73.065,66.067,80.069,7
0.074,82.075,78.079,81]octaoctaconta-2(88),3,5(87),8(86),9,11,15(85),16,18(84)
,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53(60),54,61,63,65,67(80),68(
78),69,71(75),73,79(81),82-heptatriacontaene"
},
{
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 "(1S,19S)-57,77-dimethyl-6,14-dioxa-57,77-dia
zaheptatriacontacyclo[50.4.3.320,22.324,26.344,45.22,5.215,18.230,47.18,12.120,41.149,53.021,40.023,38.025,3
6.027,35.028,32.031,48.034,54.037,55.039,56.042,59.043,51.046,50.056,59.329,68.361,62.371,7
2.219,72.033,60.063,83.064,73.065,66.067,80.069,70.074,82.075,78.079,81]octaoctaconta-2(88),3,5(87),8(86),9,11,15(85),
16,18(84),21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53(60),54,61,63,65,6
7(80),68(78),69,71(75),73,79(81),82-heptatriacontaene"
},
{
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 "(1S,19S)-57,77-dimethyl-6,14-dioxa-57,77-diazaheptatriacon
tacyclo[50.4.3.320,22.324,26.344,45.22,5.215,18.230,47.18,12.120,41.149,53.021
,40.023,38.025,36.027,35.028,32.031,48.034,54.037,55.039,56.042,59.043,51.046,
50.056,59.329,68.361,62.371,72.219,72.033,60.063,83.064,73.065,66.067,80.069,7
0.074,82.075,78.079,81]octaoctaconta-2(88),3,5(87),8(86),9,11,15(85),16,18(84)
,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53(60),54,61,63,65,67(80),68(
78),69,71(75),73,79(81),82-heptatriacontaene"
},
{
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 "(1S,19S)-57,77-dimethyl-6,14-dioxa-57,77-diazaheptatriacon
tacyclo[50.4.3.320,22.324,26.344,45.22,5.215,18.230,47.18,12.120,41.149,53.021
,40.023,38.025,36.027,35.028,32.031,48.034,54.037,55.039,56.042,59.043,51.046,
50.056,59.329,68.361,62.371,72.219,72.033,60.063,83.064,73.065,66.067,80.069,7
0.074,82.075,78.079,81]octaoctaconta-2(88),3,5(87),8(86),9,11,15(85),16,18(84)
,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53(60),54,61,63,65,67(80),68(
78),69,71(75),73,79(81),82-heptatriacontaene"
},
{
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 "(1S,19S)-57,77-dimethyl-6,14-dioxa-57,77-diazaheptatriacon
tacyclo[50.4.3.320,22.324,26.344,45.22,5.215,18.230,47.18,12.120,41.149,53.021
,40.023,38.025,36.027,35.028,32.031,48.034,54.037,55.039,56.042,59.043,51.046,
50.056,59.329,68.361,62.371,72.219,72.033,60.063,83.064,73.065,66.067,80.069,7
0.074,82.075,78.079,81]octaoctaconta-2(88),3,5(87),8(86),9,11,15(85),16,18(84)
,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53(60),54,61,63,65,67(80),68(
78),69,71(75),73,79(81),82-heptatriacontaene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C86H28N2O2/c1-87-17-83-73-59-49-38-29-25-26-28-33
-27(25)34-31-36(29)43(49)53-47-40(31)51-42(34)52-45(33)56-46-35(28)32-37-30(26
)39(38)50-44(37)54-48-41(32)55(46)67-70-58(48)69(64(54)74(83)60(50)59)79-72-71
-76-65-57(47)68(63(53)73)78(71)86(79,83)82(87)22-8-12-24(13-9-22)90-16-20-5-3-
4-19(14-20)15-89-23-10-6-21(7-11-23)81-85(80(70)72)77(67)66(56)62(52)75(61(51)
65)84(76,85)18-88(81)2/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GVPPJNGZNQDATQ-HWOAXINESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 157, 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 "1120.215078140"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C86H28N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1121.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC23C4=C5C6=C7C8=C9C6=C6C%10=C%11C%12=C%13C%14=C%15C%16
=C%17C%13=C%13C%12=C%12C%10=C9C9=C%12C%10=C%13C%12=C%17C%13%17C%16=C%16C%18=C%
19C%13%13CN(C%17C%17=CC=C(C=C%17)OCC%17=CC(=CC=C%17)COC%17=CC=C(C1C2(C%16=C%15
C1=C%14C%11=C6C5=C31)C%18=C1C4=C7C2=C3C8=C9C4=C3C(=C%13C%12=C4%10)C%19=C21)C=C
%17)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CC23C4=C5C6=C7C8=C9C6=C6C%10=C%11C%12=C%13C%14=C%15C%16
=C%17C%13=C%13C%12=C%12C%10=C9C9=C%12C%10=C%13C%12=C%17C%13%17C%16=C%16C%18=C%
19C%13%13CN([C@H]%17C%17=CC=C(C=C%17)OCC%17=CC(=CC=C%17)COC%17=CC=C([C@H]1C2(C
%16=C%15C1=C%14C%11=C6C5=C31)C%18=C1C4=C7C2=C3C8=C9C4=C3C(=C%13C%12=C4%10)C%19
=C21)C=C%17)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 { 249, 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 "1120.215078140"
}
},
count {
heavy-atom 90,
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
}
}
}