PC-Compounds ::= {
{
id {
id cid 16149361
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
29,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
53,
54,
57,
58,
61,
62,
65,
67,
67,
67,
68,
68,
68,
69,
69,
70,
70,
71,
72,
73,
73,
74,
74,
75,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
84,
84,
85,
85,
86,
86,
87,
88,
89,
89,
90,
90,
91,
91,
92,
92,
93,
93,
94,
94,
95,
95,
96,
96,
97,
97,
98,
98,
99,
100,
101
},
aid2 {
49,
75,
50,
76,
75,
76,
7,
9,
10,
49,
8,
11,
12,
50,
13,
14,
67,
15,
16,
68,
17,
21,
18,
22,
19,
23,
20,
24,
25,
29,
26,
30,
27,
31,
28,
32,
18,
33,
34,
20,
35,
36,
25,
37,
26,
38,
27,
39,
28,
40,
41,
42,
43,
44,
30,
45,
46,
32,
47,
48,
51,
53,
52,
54,
51,
55,
52,
56,
53,
57,
54,
58,
55,
59,
56,
60,
57,
61,
58,
62,
59,
63,
60,
64,
61,
65,
62,
66,
63,
65,
64,
66,
71,
103,
72,
104,
52,
55,
56,
59,
60,
63,
64,
66,
69,
105,
106,
70,
107,
108,
71,
73,
72,
74,
109,
110,
77,
79,
78,
80,
81,
82,
83,
111,
84,
112,
85,
113,
86,
114,
89,
115,
116,
90,
117,
118,
87,
119,
88,
120,
87,
121,
88,
122,
123,
124,
91,
93,
92,
94,
95,
125,
96,
126,
97,
127,
98,
128,
99,
129,
100,
130,
99,
131,
100,
132,
101,
102,
102
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
triple
}
},
stereo {
tetrahedral {
center 49,
above 1,
top 5,
bottom 71,
below 103,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 2,
top 6,
bottom 72,
below 104,
parity any,
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 {
{ 6897, 10, -3 },
{ 76941, 10, -4 },
{ 60221, 10, -4 },
{ 7422, 10, -3 },
{ 74528, 10, -4 },
{ 84713, 10, -4 },
{ 65868, 10, -4 },
{ 9427, 10, -3 },
{ 83188, 10, -4 },
{ 74688, 10, -4 },
{ 122061, 10, -4 },
{ 75755, 10, -4 },
{ 65868, 10, -4 },
{ 56768, 10, -4 },
{ 103187, 10, -4 },
{ 2, 10, 0 },
{ 92127, 10, -4 },
{ 84569, 10, -4 },
{ 101628, 10, -4 },
{ 93571, 10, -4 },
{ 83188, 10, -4 },
{ 65708, 10, -4 },
{ 116128, 10, -4 },
{ 64282, 10, -4 },
{ 74528, 10, -4 },
{ 56687, 10, -4 },
{ 113941, 10, -4 },
{ 33341, 10, -4 },
{ 56768, 10, -4 },
{ 509, 10, -2 },
{ 50496, 10, -4 },
{ 41072, 10, -4 },
{ 101188, 10, -4 },
{ 91273, 10, -4 },
{ 114185, 10, -4 },
{ 83569, 10, -4 },
{ 92127, 10, -4 },
{ 7316, 10, -3 },
{ 106105, 10, -4 },
{ 63247, 10, -4 },
{ 74688, 10, -4 },
{ 46378, 10, -4 },
{ 80811, 10, -4 },
{ 26499, 10, -4 },
{ 56687, 10, -4 },
{ 41752, 10, -4 },
{ 60705, 10, -4 },
{ 34691, 10, -4 },
{ 76586, 10, -4 },
{ 82484, 10, -4 },
{ 106548, 10, -4 },
{ 103028, 10, -4 },
{ 101188, 10, -4 },
{ 8566, 10, -3 },
{ 10855, 10, -3 },
{ 75743, 10, -4 },
{ 88115, 10, -4 },
{ 43306, 10, -4 },
{ 96163, 10, -4 },
{ 51411, 10, -4 },
{ 65708, 10, -4 },
{ 39744, 10, -4 },
{ 70657, 10, -4 },
{ 29729, 10, -4 },
{ 46553, 10, -4 },
{ 38954, 10, -4 },
{ 51754, 10, -4 },
{ 101598, 10, -4 },
{ 50723, 10, -4 },
{ 99369, 10, -4 },
{ 63928, 10, -4 },
{ 89812, 10, -4 },
{ 50384, 10, -4 },
{ 106697, 10, -4 },
{ 60058, 10, -4 },
{ 69414, 10, -4 },
{ 5887, 10, -3 },
{ 116254, 10, -4 },
{ 41558, 10, -4 },
{ 104468, 10, -4 },
{ 5062, 10, -3 },
{ 60552, 10, -4 },
{ 58531, 10, -4 },
{ 123582, 10, -4 },
{ 41219, 10, -4 },
{ 111796, 10, -4 },
{ 49706, 10, -4 },
{ 121352, 10, -4 },
{ 4147, 10, -3 },
{ 51121, 10, -4 },
{ 39152, 10, -4 },
{ 41935, 10, -4 },
{ 33398, 10, -4 },
{ 4595, 10, -3 },
{ 32506, 10, -4 },
{ 33788, 10, -4 },
{ 27102, 10, -4 },
{ 37349, 10, -4 },
{ 23125, 10, -4 },
{ 27382, 10, -4 },
{ 2181, 10, -3 },
{ 23271, 10, -4 },
{ 82242, 10, -4 },
{ 83089, 10, -4 },
{ 50303, 10, -4 },
{ 45576, 10, -4 },
{ 10731, 10, -3 },
{ 104964, 10, -4 },
{ 64137, 10, -4 },
{ 8843, 10, -3 },
{ 64341, 10, -4 },
{ 117636, 10, -4 },
{ 36297, 10, -4 },
{ 98542, 10, -4 },
{ 5342, 10, -3 },
{ 51264, 10, -4 },
{ 58331, 10, -4 },
{ 59281, 10, -4 },
{ 63792, 10, -4 },
{ 129507, 10, -4 },
{ 35748, 10, -4 },
{ 110414, 10, -4 },
{ 49495, 10, -4 },
{ 125896, 10, -4 },
{ 44646, 10, -4 },
{ 39616, 10, -4 },
{ 29433, 10, -4 },
{ 50302, 10, -4 },
{ 35975, 10, -4 },
{ 29898, 10, -4 },
{ 21923, 10, -4 },
{ 39082, 10, -4 }
},
y {
{ 5417, 10, -4 },
{ -45502, 10, -4 },
{ 1855, 10, -3 },
{ -59979, 10, -4 },
{ 14935, 10, -4 },
{ -28103, 10, -4 },
{ 19935, 10, -4 },
{ -25159, 10, -4 },
{ 19935, 10, -4 },
{ 452, 10, -3 },
{ 36123, 10, -4 },
{ -37419, 10, -4 },
{ 29935, 10, -4 },
{ 14866, 10, -4 },
{ 56782, 10, -4 },
{ 18614, 10, -4 },
{ 14588, 10, -4 },
{ 3448, 10, -4 },
{ -8562, 10, -4 },
{ -14959, 10, -4 },
{ 29935, 10, -4 },
{ -758, 10, -4 },
{ 4475, 10, -3 },
{ -3239, 10, -3 },
{ 34935, 10, -4 },
{ 445, 10, -3 },
{ 55064, 10, -4 },
{ -1199, 10, -3 },
{ 35003, 10, -4 },
{ 26982, 10, -4 },
{ 6507, 10, -3 },
{ 60506, 10, -4 },
{ 19726, 10, -4 },
{ -46, 10, -2 },
{ 18, 10, -1 },
{ -17366, 10, -4 },
{ 35281, 10, -4 },
{ -812, 10, -3 },
{ 4778, 10, -3 },
{ -19906, 10, -4 },
{ 4535, 10, -3 },
{ 4213, 10, -4 },
{ 61472, 10, -4 },
{ 185, 10, -4 },
{ 45419, 10, -4 },
{ 22222, 10, -4 },
{ 62746, 10, -4 },
{ 315, 10, -2 },
{ -173, 10, -4 },
{ -37852, 10, -4 },
{ 10917, 10, -4 },
{ 1224, 10, -4 },
{ 30143, 10, -4 },
{ -10108, 10, -4 },
{ 37594, 10, -4 },
{ -17958, 10, -4 },
{ 44373, 10, -4 },
{ -5739, 10, -4 },
{ 51078, 10, -4 },
{ -15448, 10, -4 },
{ 50627, 10, -4 },
{ 12107, 10, -4 },
{ 59674, 10, -4 },
{ 9916, 10, -4 },
{ 48069, 10, -4 },
{ 40859, 10, -4 },
{ 14163, 10, -4 },
{ -31964, 10, -4 },
{ -1049, 10, -4 },
{ -41712, 10, -4 },
{ -8673, 10, -4 },
{ -44656, 10, -4 },
{ -11044, 10, -4 },
{ -48517, 10, -4 },
{ 8552, 10, -4 },
{ -5121, 10, -3 },
{ -16334, 10, -4 },
{ -45573, 10, -4 },
{ -15746, 10, -4 },
{ -58265, 10, -4 },
{ 8961, 10, -4 },
{ -54484, 10, -4 },
{ -26328, 10, -4 },
{ -52378, 10, -4 },
{ -25741, 10, -4 },
{ -6507, 10, -3 },
{ -31032, 10, -4 },
{ -62126, 10, -4 },
{ 661, 10, -3 },
{ -55042, 10, -4 },
{ -309, 10, -3 },
{ -52834, 10, -4 },
{ 1701, 10, -4 },
{ -46514, 10, -4 },
{ -10526, 10, -4 },
{ -48051, 10, -4 },
{ -5343, 10, -4 },
{ -41465, 10, -4 },
{ -13912, 10, -4 },
{ -41107, 10, -4 },
{ -23268, 10, -4 },
{ -32601, 10, -4 },
{ -2713, 10, -4 },
{ -44022, 10, -4 },
{ 20191, 10, -4 },
{ 13642, 10, -4 },
{ -34375, 10, -4 },
{ -26757, 10, -4 },
{ -1487, 10, -3 },
{ -507, 10, -2 },
{ -13418, 10, -4 },
{ -39529, 10, -4 },
{ -12466, 10, -4 },
{ -60091, 10, -4 },
{ 14493, 10, -4 },
{ 2795, 10, -4 },
{ -60273, 10, -4 },
{ -48416, 10, -4 },
{ -29609, 10, -4 },
{ -50553, 10, -4 },
{ -28657, 10, -4 },
{ -71114, 10, -4 },
{ -37228, 10, -4 },
{ -66345, 10, -4 },
{ -5964, 10, -4 },
{ -58584, 10, -4 },
{ 6467, 10, -4 },
{ -42098, 10, -4 },
{ -15664, 10, -4 },
{ -52879, 10, -4 },
{ -1935, 10, -4 },
{ -35512, 10, -4 }
},
style {
annotation {
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,
wavy,
wavy,
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,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
28,
29,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
53,
54,
57,
58,
61,
62,
65,
73,
73,
74,
74,
77,
78,
79,
80,
83,
84,
85,
86,
89,
89,
90,
90,
91,
92,
93,
94,
95,
96,
97,
98
},
aid2 {
17,
21,
18,
22,
19,
23,
20,
24,
25,
29,
26,
30,
27,
31,
28,
32,
18,
33,
34,
20,
35,
36,
25,
37,
26,
38,
27,
39,
28,
40,
41,
42,
43,
44,
30,
45,
46,
32,
47,
48,
51,
53,
52,
54,
51,
55,
52,
56,
53,
57,
54,
58,
55,
59,
56,
60,
57,
61,
58,
62,
59,
63,
60,
64,
61,
65,
62,
66,
63,
65,
64,
66,
71,
72,
52,
55,
56,
59,
60,
63,
64,
66,
77,
79,
78,
80,
83,
84,
85,
86,
87,
88,
87,
88,
91,
93,
92,
94,
95,
96,
97,
98,
99,
100,
99,
100
}
}
}
}
}
},
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 { 402, 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 2
},
{
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 '00000371E07C3800000000000000000000000000000183060C183060
C1830000000000815400001A00000000000E14A098023008C0000400C81220D208080200002000
0008880100008808243280351082300024C00108A80788C8F08FC0000200001000008000040000
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 "3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44
.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14
.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.
028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaocta
conta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36
(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriaco
ntaen-56-yne-50,63-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 "3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44
.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14
.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.
028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaocta
conta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36
(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriaco
ntaen-56-yne-50,63-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 "3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.5
21,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.0<
SUP>5,65.06,15.08,26.09,14.010,25<
/SUP>.011,22.012,20.013,17.016,66.
018,68.023,44.029,34.031,42.0
32,40.033,37.028,87.030,85.035,88<
/SUP>.041,81.043,86.048,80.072,75.
073,82.074,83.080,84]octaoctaconta-2,6(15),7,
9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81
),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yne-50,
63-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 "3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44
.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14
.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.
028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaocta
conta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36
(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriaco
ntaen-56-yne-50,63-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 "3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44
.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14
.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.
028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaocta
conta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36
(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriaco
ntaen-56-yne-50,63-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 "3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44
.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14
.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.
028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaocta
conta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36
(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriaco
ntaen-56-yne-50,63-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/C98H30O4/c99-37-21-29-17-13-27(14-18-29)11-12-28-
15-19-30(20-16-28)22-38(100)102-36-24-34(32-9-5-2-6-10-32)26-96-89-73-57-39-40
-56-42-44-58(40)74(73)90(96)78-62(44)48-46-60(42)76-80-64(46)50-52-66(48)82(78
)94-86-70(52)54-53-67-49-51-65-47-45-59-41(43(57)61(47)77(89)81(65)93(98(36,94
)96)85(86)69(51)53)55(39)71-72(56)88(76)95-25-33(31-7-3-1-4-8-31)23-35(101-37)
97(95)91(79(63(45)49)75(59)87(71)95)83(67)84(68(50)54)92(80)97/h1-10,13-20,23-
24,35-36H,21-22,25-26H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BEWVLPCNJPQKIG-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 218, 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 "1271.21776427"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C98H30O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1271.3"
},
{
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(C=C2)C#CC3=CC=C(CC(=O)OC4C=C(CC56C47C8=C9C2=C4C%
10=C%11C%12=C%13C%14=C%15C(=C%122)C9=C5C2=C%15C5=C9C%12=C%15C(=C%145)C5=C%13C%
11=C%11C%13=C%10C%10=C%14C%16=C%13C%13=C%17C%18=C%16C%16=C%19C%20=C%21C(=C%12C
(=C%20%18)C%17=C%15C55C%11%13C(C=C(C5)C5=CC=CC=C5)OC1=O)C9=C2C6=C%21C%19=C7C(=
C%14%16)C8=C%104)C1=CC=CC=C1)C=C3"
},
{
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(C=C2)C#CC3=CC=C(CC(=O)OC4C=C(CC56C47C8=C9C2=C4C%
10=C%11C%12=C%13C%14=C%15C(=C%122)C9=C5C2=C%15C5=C9C%12=C%15C(=C%145)C5=C%13C%
11=C%11C%13=C%10C%10=C%14C%16=C%13C%13=C%17C%18=C%16C%16=C%19C%20=C%21C(=C%12C
(=C%20%18)C%17=C%15C55C%11%13C(C=C(C5)C5=CC=CC=C5)OC1=O)C9=C2C6=C%21C%19=C7C(=
C%14%16)C8=C%104)C1=CC=CC=C1)C=C3"
},
{
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 { 526, 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 "1270.21440943"
}
},
count {
heavy-atom 102,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}