PC-Compounds ::= {
{
id {
id cid 16149482
},
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
},
element {
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,
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,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
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,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
36,
37,
37,
38,
39,
40,
41,
42,
43,
43,
44,
44,
45,
46,
47,
48,
49,
49,
50,
50,
51,
51,
52,
52,
55,
55,
56,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
71,
71,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
87,
88,
88,
89,
89,
90,
90,
91,
92,
93,
93,
94,
94,
95,
95,
96,
96,
97,
97,
98,
98,
99,
99,
100,
100,
101,
102,
103,
104
},
aid2 {
53,
73,
54,
74,
53,
54,
11,
71,
12,
72,
9,
11,
13,
17,
10,
12,
14,
18,
11,
15,
19,
12,
16,
20,
53,
54,
21,
23,
22,
24,
25,
29,
26,
30,
27,
31,
28,
32,
33,
35,
34,
36,
25,
37,
26,
38,
27,
39,
28,
40,
41,
42,
43,
44,
33,
47,
34,
48,
35,
49,
36,
50,
55,
56,
51,
52,
38,
40,
39,
42,
41,
45,
46,
46,
57,
45,
58,
47,
48,
59,
60,
57,
61,
58,
62,
61,
63,
62,
64,
63,
65,
64,
66,
60,
59,
65,
66,
67,
68,
69,
70,
68,
67,
70,
69,
70,
75,
76,
77,
78,
79,
105,
106,
80,
107,
108,
81,
83,
82,
84,
85,
87,
86,
88,
89,
90,
91,
92,
93,
109,
94,
110,
95,
111,
96,
112,
97,
113,
98,
114,
99,
115,
100,
116,
91,
117,
92,
118,
119,
120,
101,
121,
102,
122,
101,
123,
102,
124,
103,
125,
104,
126,
103,
127,
104,
128,
129,
130,
131,
132
},
order {
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 9,
top 11,
bottom 13,
below 17,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 10,
top 12,
bottom 14,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 11,
bottom 15,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 12,
bottom 16,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 9,
bottom 7,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 8,
bottom 10,
below 54,
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
},
conformers {
{
x {
{ 76397, 10, -4 },
{ 128576, 10, -4 },
{ 60998, 10, -4 },
{ 136724, 10, -4 },
{ 56197, 10, -4 },
{ 122824, 10, -4 },
{ 70729, 10, -4 },
{ 112329, 10, -4 },
{ 62068, 10, -4 },
{ 118262, 10, -4 },
{ 62066, 10, -4 },
{ 122772, 10, -4 },
{ 79389, 10, -4 },
{ 102306, 10, -4 },
{ 62068, 10, -4 },
{ 117503, 10, -4 },
{ 70889, 10, -4 },
{ 110142, 10, -4 },
{ 52968, 10, -4 },
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{ 79389, 10, -4 },
{ 104751, 10, -4 },
{ 88328, 10, -4 },
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{ 70729, 10, -4 },
{ 110386, 10, -4 },
{ 8077, 10, -3 },
{ 77012, 10, -4 },
{ 52968, 10, -4 },
{ 8398, 10, -3 },
{ 61909, 10, -4 },
{ 99388, 10, -4 },
{ 471, 10, -2 },
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{ 2, 10, 0 },
{ 68144, 10, -4 },
{ 127133, 10, -4 },
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{ 56906, 10, -4 },
{ 42754, 10, -4 },
{ 6709, 10, -3 },
{ 44894, 10, -4 },
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{ 35156, 10, -4 },
{ 56651, 10, -4 },
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{ 3919, 10, -3 },
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{ 14883, 10, -3 },
{ 140248, 10, -4 },
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{ 10652, 10, -3 },
{ 104945, 10, -4 },
{ 115451, 10, -4 },
{ 113622, 10, -4 },
{ 3859, 10, -3 },
{ 20927, 10, -4 },
{ 24566, 10, -4 },
{ 31094, 10, -4 },
{ 122979, 10, -4 },
{ 157464, 10, -4 },
{ 1403, 10, -2 },
{ 148726, 10, -4 },
{ 28644, 10, -4 },
{ 21962, 10, -4 },
{ 131665, 10, -4 },
{ 157412, 10, -4 },
{ 81756, 10, -4 },
{ 87382, 10, -4 },
{ 130949, 10, -4 },
{ 121058, 10, -4 },
{ 50626, 10, -4 },
{ 28381, 10, -4 },
{ 27907, 10, -4 },
{ 44852, 10, -4 },
{ 117542, 10, -4 },
{ 148862, 10, -4 },
{ 145601, 10, -4 },
{ 134707, 10, -4 },
{ 10884, 10, -3 },
{ 101713, 10, -4 },
{ 119342, 10, -4 },
{ 110576, 10, -4 },
{ 41118, 10, -4 },
{ 15266, 10, -4 },
{ 18399, 10, -4 },
{ 31736, 10, -4 },
{ 117626, 10, -4 },
{ 16285, 10, -3 },
{ 145685, 10, -4 },
{ 148694, 10, -4 },
{ 25005, 10, -4 },
{ 16943, 10, -4 },
{ 131698, 10, -4 },
{ 162766, 10, -4 }
},
y {
{ -30912, 10, -4 },
{ -271, 10, -4 },
{ -3165, 10, -3 },
{ 12817, 10, -4 },
{ -8173, 10, -4 },
{ 29377, 10, -4 },
{ -11266, 10, -4 },
{ 1855, 10, -3 },
{ -6266, 10, -4 },
{ 9923, 10, -4 },
{ -1627, 10, -3 },
{ 19377, 10, -4 },
{ -6266, 10, -4 },
{ 2158, 10, -3 },
{ 3734, 10, -4 },
{ -521, 10, -4 },
{ -21681, 10, -4 },
{ 28863, 10, -4 },
{ -11334, 10, -4 },
{ 15026, 10, -4 },
{ 3734, 10, -4 },
{ 11394, 10, -4 },
{ -11612, 10, -4 },
{ 24878, 10, -4 },
{ 8734, 10, -4 },
{ -82, 10, -2 },
{ -22752, 10, -4 },
{ 35272, 10, -4 },
{ 8803, 10, -4 },
{ -42009, 10, -4 },
{ -26958, 10, -4 },
{ 30582, 10, -4 },
{ 782, 10, -4 },
{ -64332, 10, -4 },
{ -2175, 10, -3 },
{ 2538, 10, -3 },
{ 9081, 10, -4 },
{ 3943, 10, -4 },
{ -6474, 10, -4 },
{ 18173, 10, -4 },
{ 1915, 10, -3 },
{ -15283, 10, -4 },
{ -33074, 10, -4 },
{ 33474, 10, -4 },
{ 24427, 10, -4 },
{ -24976, 10, -4 },
{ 19219, 10, -4 },
{ -50463, 10, -4 },
{ -37059, 10, -4 },
{ 31924, 10, -4 },
{ -21987, 10, -4 },
{ -11236, 10, -4 },
{ -24655, 10, -4 },
{ 9984, 10, -4 },
{ -3978, 10, -4 },
{ -58414, 10, -4 },
{ -40035, 10, -4 },
{ 36546, 10, -4 },
{ 21869, 10, -4 },
{ -472, 10, -2 },
{ -32142, 10, -4 },
{ 34305, 10, -4 },
{ -14093, 10, -4 },
{ -36162, 10, -4 },
{ 14659, 10, -4 },
{ -48024, 10, -4 },
{ -42146, 10, -4 },
{ 5299, 10, -4 },
{ -19563, 10, -4 },
{ -29716, 10, -4 },
{ -9208, 10, -4 },
{ 34332, 10, -4 },
{ -34499, 10, -4 },
{ -10503, 10, -4 },
{ -1111, 10, -4 },
{ -15077, 10, -4 },
{ 44332, 10, -4 },
{ 29288, 10, -4 },
{ -35108, 10, -4 },
{ -19829, 10, -4 },
{ 802, 10, -3 },
{ -11001, 10, -4 },
{ -2146, 10, -4 },
{ -25024, 10, -4 },
{ 49377, 10, -4 },
{ 34242, 10, -4 },
{ 49287, 10, -4 },
{ 19288, 10, -4 },
{ -32686, 10, -4 },
{ -29714, 10, -4 },
{ -27442, 10, -4 },
{ -24618, 10, -4 },
{ 16116, 10, -4 },
{ -1687, 10, -3 },
{ 5951, 10, -4 },
{ -30894, 10, -4 },
{ 59377, 10, -4 },
{ 29198, 10, -4 },
{ 59287, 10, -4 },
{ 14243, 10, -4 },
{ 15082, 10, -4 },
{ -26817, 10, -4 },
{ 64332, 10, -4 },
{ 19198, 10, -4 },
{ -38911, 10, -4 },
{ -28431, 10, -4 },
{ -15264, 10, -4 },
{ -8656, 10, -4 },
{ 8661, 10, -4 },
{ -4835, 10, -4 },
{ -7807, 10, -4 },
{ -27551, 10, -4 },
{ 46305, 10, -4 },
{ 40442, 10, -4 },
{ 46159, 10, -4 },
{ 16216, 10, -4 },
{ -38436, 10, -4 },
{ -24423, 10, -4 },
{ -32269, 10, -4 },
{ -19218, 10, -4 },
{ 21778, 10, -4 },
{ -14343, 10, -4 },
{ 531, 10, -3 },
{ -3706, 10, -3 },
{ 62505, 10, -4 },
{ 3227, 10, -3 },
{ 62359, 10, -4 },
{ 8043, 10, -4 },
{ 20102, 10, -4 },
{ -30456, 10, -4 },
{ 70532, 10, -4 },
{ 1607, 10, -3 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wedge-up,
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
11,
12,
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,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
34,
35,
36,
37,
37,
38,
39,
40,
41,
42,
43,
43,
44,
44,
45,
46,
47,
48,
49,
49,
50,
50,
51,
51,
52,
52,
55,
55,
56,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
93,
94,
95,
96,
97,
98,
99,
100
},
aid2 {
17,
18,
19,
20,
5,
6,
21,
23,
22,
24,
25,
29,
26,
30,
27,
31,
28,
32,
33,
35,
34,
36,
25,
37,
26,
38,
27,
39,
28,
40,
41,
42,
43,
44,
33,
47,
34,
48,
35,
49,
36,
50,
55,
56,
51,
52,
38,
40,
39,
42,
41,
45,
46,
46,
57,
45,
58,
47,
48,
59,
60,
57,
61,
58,
62,
61,
63,
62,
64,
63,
65,
64,
66,
60,
59,
65,
66,
67,
68,
69,
70,
68,
67,
70,
69,
70,
81,
83,
82,
84,
85,
87,
86,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
91,
92,
101,
102,
101,
102,
103,
104,
103,
104
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 582, 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 6
},
{
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 6
},
{
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 '00000371E07F38000000000000000000000018300001830408103060
C1830608000000015400001E00000000000E88A198023008C2000400A80320F20C000200002000
00088801A008980A26B280B11983300024C00108A80798C8F08FC0000200001000008000040000
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 "(5S,49R)-5,49-bis(benzhydrylideneamino)-3,51-dioxapentatri
acontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,28.0
11,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.04
3,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.069,
74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(
60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74
),62(73),64(72),65(70)-hentriacontaene-4,50-dione"
},
{
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 "(5S,49R)-5,49-bis[(diphenylmethylene)amino]-3,51-dioxapent
atriacontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,
28.011,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,4
8.043,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.
069,74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39)
,23(60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),6
1(74),62(73),64(72),65(70)-hentriacontaene-4,50-dione"
},
{
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 "(5S,49R)-5,49-bis(benzhydrylideneamino)-3,51
-dioxapentatriacontacyclo[51.2.2.26,8.214,17.218,21
.223,25.15,6.19,12.116,19.1<
SUP>26,29.010,28.011,31.013,33.015
,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.0<
SUP>43,48.047,49.27,65.262,64.160,
61.027,67.036,63.042,58.059,68.066,70.069,73.069,74.071,72]tet
raheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(60),24,26,28,
30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74),62(73),64(7
2),65(70)-hentriacontaene-4,50-dione"
},
{
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 "(5S,49R)-5,49-bis(benzhydrylideneamino)-3,51-dioxapentatri
acontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,28.0
11,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.04
3,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.069,
74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(
60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74
),62(73),64(72),65(70)-hentriacontaene-4,50-dione"
},
{
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 "(5S,49R)-5,49-bis[(diphenylmethylidene)amino]-3,51-dioxape
ntatriacontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.01
0,28.011,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040
,48.043,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,7
3.069,74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(3
9),23(60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68)
,61(74),62(73),64(72),65(70)-hentriacontaene-4,50-dione"
},
{
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 "(5S,49R)-5,49-bis(benzhydrylideneamino)-3,51-dioxapentatri
acontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,28.0
11,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.04
3,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.069,
74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(
60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74
),62(73),64(72),65(70)-hentriacontaene-4,50-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C98H28N2O4/c101-91-97(99-89(29-13-5-1-6-14-29)30-
15-7-2-8-16-30)93-81-65-49-37-35-33-34-36-38-40-45-55-43(36)53(41(33)49)69(81)
71(55)83-73-57(45)48-52(40)68-66-50(38)42(34)54-44(35)56-46-39(37)51-47-58(46)
74-78-62-59(47)75(85(93)67(51)65)79-63(62)64-61(77(73)87(79)95(83,93)97)60(48)
76-80(64)88(78)96-84(74)72(56)70(54)82(66)94(96,86(68)76)98(96,92(102)104-26-2
8-23-21-27(22-24-28)25-103-91)100-90(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1
-24H,25-26H2/t93?,94?,95?,96?,97-,98+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QZEUEWKXPAHXLB-JZPVYNEDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 227, 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 "1297.20826221"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C98H28N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1297.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2=CC=C(COC(=O)C3(C45C36C7=C8C9=C3C%10=C%11C%12=C9C9=C7C
7=C6C6=C%13C%14=C%15C6=C4C4=C6C%15=C%15C%16=C6C6=C%17C(=C%10C%10=C%11C%11=C%18
C%12=C9C9=C7C%13=C7C9=C%18C9%12C%11=C%11C%10=C%17C%16=C%11C%10=C%15C%14=C7C%10
9C%12(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=C6C4=C5C8=C13)N=C(C1=CC=CC=C1)C1=
CC=CC=C1)C=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C2=CC=C(COC(=O)[C@]3(C45C36C7=C8C9=C3C%10=C%11C%12=C9C9=
C7C7=C6C6=C%13C%14=C%15C6=C4C4=C6C%15=C%15C%16=C6C6=C%17C(=C%10C%10=C%11C%11=C
%18C%12=C9C9=C7C%13=C7C9=C%18C9%12C%11=C%11C%10=C%17C%16=C%11C%10=C%15C%14=C7C
%109[C@@]%12(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=C6C4=C5C8=C13)N=C(C1=CC=CC
=C1)C1=CC=CC=C1)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 "2021.05.07"
},
value fval { 773, 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 "1296.20490738"
}
},
count {
heavy-atom 104,
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
}
}
}