PC-Compounds ::= {
{
id {
id cid 16149362
},
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,
23,
23,
24,
25,
26,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
38,
38,
39,
40,
40,
41,
42,
45,
45,
46,
46,
47,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
62,
63,
64,
65,
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,
90,
90,
91,
91,
92,
92,
93,
93,
94,
94,
95,
95,
96,
96,
97,
97,
98,
98,
99,
99,
100,
101,
102,
103,
104
},
aid2 {
43,
73,
44,
74,
43,
44,
11,
71,
12,
72,
9,
11,
13,
17,
10,
12,
14,
18,
11,
15,
19,
12,
16,
20,
43,
44,
21,
23,
22,
24,
25,
30,
26,
31,
27,
32,
28,
33,
34,
36,
35,
37,
22,
25,
26,
24,
27,
28,
29,
29,
38,
39,
40,
34,
41,
35,
42,
36,
45,
37,
46,
51,
52,
49,
50,
39,
47,
48,
41,
42,
53,
54,
47,
55,
48,
56,
57,
57,
55,
58,
56,
59,
58,
60,
59,
61,
54,
60,
61,
63,
64,
62,
67,
68,
65,
66,
63,
64,
69,
70,
66,
67,
68,
69,
70,
70,
75,
76,
77,
78,
79,
105,
106,
80,
107,
108,
81,
83,
82,
84,
85,
87,
86,
88,
89,
90,
89,
91,
92,
109,
93,
110,
94,
111,
95,
112,
96,
113,
97,
114,
98,
115,
99,
116,
117,
100,
118,
100,
119,
101,
120,
102,
121,
101,
122,
102,
123,
103,
124,
104,
125,
103,
126,
104,
127,
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,
double,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
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 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 8,
bottom 10,
below 44,
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 {
{ 77092, 10, -4 },
{ 119765, 10, -4 },
{ 61742, 10, -4 },
{ 126955, 10, -4 },
{ 57066, 10, -4 },
{ 119611, 10, -4 },
{ 70729, 10, -4 },
{ 104751, 10, -4 },
{ 62068, 10, -4 },
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{ 62066, 10, -4 },
{ 112355, 10, -4 },
{ 79389, 10, -4 },
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{ 62068, 10, -4 },
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{ 8077, 10, -3 },
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{ 2, 10, 0 },
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{ 2561, 10, -3 },
{ 47871, 10, -4 },
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{ 57266, 10, -4 },
{ 23869, 10, -4 },
{ 150965, 10, -4 },
{ 149842, 10, -4 },
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{ 87468, 10, -4 },
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{ 112532, 10, -4 },
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{ 40311, 10, -4 },
{ 45675, 10, -4 },
{ 147487, 10, -4 },
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{ 110091, 10, -4 },
{ 101836, 10, -4 },
{ 124537, 10, -4 },
{ 70753, 10, -4 },
{ 20862, 10, -4 },
{ 4312, 10, -3 },
{ 30448, 10, -4 },
{ 159241, 10, -4 },
{ 158714, 10, -4 },
{ 139933, 10, -4 },
{ 138355, 10, -4 },
{ 117259, 10, -4 },
{ 58342, 10, -4 },
{ 18042, 10, -4 },
{ 155464, 10, -4 },
{ 154108, 10, -4 }
},
y {
{ -20705, 10, -4 },
{ 8889, 10, -4 },
{ -22637, 10, -4 },
{ 22588, 10, -4 },
{ -1583, 10, -3 },
{ 34587, 10, -4 },
{ -2165, 10, -4 },
{ 20495, 10, -4 },
{ 2835, 10, -4 },
{ 3068, 10, -3 },
{ -7169, 10, -4 },
{ 27706, 10, -4 },
{ 2835, 10, -4 },
{ 13043, 10, -4 },
{ 12835, 10, -4 },
{ 33979, 10, -4 },
{ -1258, 10, -3 },
{ 12786, 10, -4 },
{ -2233, 10, -4 },
{ 34917, 10, -4 },
{ 12835, 10, -4 },
{ 18182, 10, -4 },
{ -2511, 10, -4 },
{ 2627, 10, -4 },
{ 17835, 10, -4 },
{ 27274, 10, -4 },
{ -13651, 10, -4 },
{ 3099, 10, -4 },
{ 2825, 10, -3 },
{ 17904, 10, -4 },
{ 44372, 10, -4 },
{ -17858, 10, -4 },
{ 18488, 10, -4 },
{ 9883, 10, -4 },
{ 4408, 10, -3 },
{ -12649, 10, -4 },
{ 2908, 10, -3 },
{ -23973, 10, -4 },
{ -15875, 10, -4 },
{ 33528, 10, -4 },
{ 2832, 10, -3 },
{ 42574, 10, -4 },
{ -15207, 10, -4 },
{ 18924, 10, -4 },
{ -27959, 10, -4 },
{ -6389, 10, -4 },
{ -30934, 10, -4 },
{ -41362, 10, -4 },
{ -12886, 10, -4 },
{ 36928, 10, -4 },
{ 5122, 10, -4 },
{ 46982, 10, -4 },
{ 30969, 10, -4 },
{ 45646, 10, -4 },
{ -23041, 10, -4 },
{ -55231, 10, -4 },
{ -381, 10, -2 },
{ -4992, 10, -4 },
{ 47275, 10, -4 },
{ 23759, 10, -4 },
{ 47704, 10, -4 },
{ -38924, 10, -4 },
{ -33045, 10, -4 },
{ -49313, 10, -4 },
{ 144, 10, -2 },
{ 43406, 10, -4 },
{ -10462, 10, -4 },
{ -2136, 10, -4 },
{ -20616, 10, -4 },
{ -27061, 10, -4 },
{ -24489, 10, -4 },
{ 31744, 10, -4 },
{ -23052, 10, -4 },
{ -1283, 10, -4 },
{ -34337, 10, -4 },
{ -27905, 10, -4 },
{ 38626, 10, -4 },
{ 24488, 10, -4 },
{ -21988, 10, -4 },
{ -10463, 10, -4 },
{ -37759, 10, -4 },
{ -21474, 10, -4 },
{ -40763, 10, -4 },
{ -37754, 10, -4 },
{ 35782, 10, -4 },
{ 2682, 10, -3 },
{ 4835, 10, -3 },
{ 14901, 10, -4 },
{ -1763, 10, -3 },
{ -29232, 10, -4 },
{ -19257, 10, -4 },
{ -47608, 10, -4 },
{ -24891, 10, -4 },
{ -50611, 10, -4 },
{ -4117, 10, -3 },
{ 42664, 10, -4 },
{ 19564, 10, -4 },
{ 55231, 10, -4 },
{ 7646, 10, -4 },
{ -27966, 10, -4 },
{ -54034, 10, -4 },
{ -34739, 10, -4 },
{ 52388, 10, -4 },
{ 9977, 10, -4 },
{ -28014, 10, -4 },
{ -16864, 10, -4 },
{ -6038, 10, -4 },
{ 517, 10, -4 },
{ -33776, 10, -4 },
{ -15368, 10, -4 },
{ -38641, 10, -4 },
{ -41741, 10, -4 },
{ 29753, 10, -4 },
{ 32764, 10, -4 },
{ 50113, 10, -4 },
{ 13455, 10, -4 },
{ -22724, 10, -4 },
{ -3506, 10, -3 },
{ -19317, 10, -4 },
{ -4973, 10, -3 },
{ -20904, 10, -4 },
{ -54596, 10, -4 },
{ -47276, 10, -4 },
{ 40901, 10, -4 },
{ 21009, 10, -4 },
{ 6126, 10, -3 },
{ 1701, 10, -4 },
{ -3306, 10, -3 },
{ -6014, 10, -3 },
{ -36857, 10, -4 },
{ 56654, 10, -4 },
{ 5478, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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,
23,
23,
24,
25,
26,
27,
28,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
38,
38,
39,
40,
40,
41,
42,
45,
45,
46,
46,
47,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
62,
63,
64,
65,
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,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
aid2 {
17,
18,
19,
20,
5,
6,
21,
23,
22,
24,
25,
30,
26,
31,
27,
32,
28,
33,
34,
36,
35,
37,
22,
25,
26,
24,
27,
28,
29,
29,
38,
39,
40,
34,
41,
35,
42,
36,
45,
37,
46,
51,
52,
49,
50,
39,
47,
48,
41,
42,
53,
54,
47,
55,
48,
56,
57,
57,
55,
58,
56,
59,
58,
60,
59,
61,
54,
60,
61,
63,
64,
62,
67,
68,
65,
66,
63,
64,
69,
70,
66,
67,
68,
69,
70,
70,
81,
83,
82,
84,
85,
87,
86,
88,
89,
90,
89,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
100,
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 { 663, 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 '00000371E07F38000000000000000000000018300001020408103060
C1830408000000015400001E00000000000E88A19802300882000400A80320F20C000200002000
00088801A008980A26B280B11883300024C00108A80798E8E88F80000200000000000000040000
000000000000000000'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,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxapentatri
acontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.01
3,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032
,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,
61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28)
,25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(
61),57,68,70,73-hentriacontaene-4,65-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,64R)-5,64-bis[(diphenylmethylene)amino]-3,66-dioxapent
atriacontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,4
9.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60
.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.
056,61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24
(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54
,56(61),57,68,70,73-hentriacontaene-4,65-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,64R)-5,64-bis(benzhydrylideneamino)-3,66
-dioxapentatriacontacyclo[66.3.1.19,26.111,15.05,30
.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,
25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,
63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.073,74]tet
raheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31
(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,70,
73-hentriacontaene-4,65-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,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxapentatri
acontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.01
3,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032
,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,
61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28)
,25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(
61),57,68,70,73-hentriacontaene-4,65-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,64R)-5,64-bis[(diphenylmethylidene)amino]-3,66-dioxape
ntatriacontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012
,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,
60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,6
3.056,61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,
24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,
54,56(61),57,68,70,73-hentriacontaene-4,65-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,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxapentatri
acontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.01
3,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032
,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,
61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28)
,25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(
61),57,68,70,73-hentriacontaene-4,65-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(29-16-5-1-6-17-29)30-
18-7-2-8-19-30)93-81-65-54-43-36-37-41-34-33-38-35-39(34)50-59-48(41)55-44(37)
46-45(43)56-53-57(46)68-66(55)82-70(59)72-61(50)52-42(35)51-60-49(38)58(47(54)
40(33)36)69(81)71(60)83-73-62(51)63(52)74-78-77(73)87(95(83,93)97)79-75(85(93)
67(56)65)64(53)76-80(79)88(78)96(84(72)74)94(82,86(68)76)98(96,92(102)104-26-2
8-15-13-14-27(24-28)25-103-91)100-90(31-20-9-3-10-21-31)32-22-11-4-12-23-32/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 "HPIZKQYXASZWAB-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 { 222, 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(=CC=C2)COC(=O)C3(C45C36C7=C8C9=C2C3=C%10C%11=C%12C
%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10=C%
10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132C%10(C
(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11)N=C(
C1=CC=CC=C1)C1=CC=CC=C1"
},
{
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(=CC=C2)COC(=O)[C@@]3(C45C36C7=C8C9=C2C3=C%10C%11=C
%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%1
0=C%10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132[C
@]%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%
11)N=C(C1=CC=CC=C1)C1=CC=CC=C1"
},
{
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
}
}
}