PC-Compounds ::= {
{
id {
id cid 58225482
},
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,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
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,
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,
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,
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,
8,
9,
10,
11,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
56,
56,
56,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
64,
64,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
76,
77,
77,
78,
78,
79,
80,
81,
82,
83,
84,
84,
85,
85,
86,
86,
88,
89,
89,
89,
90,
90,
90
},
aid2 {
17,
39,
18,
40,
37,
38,
59,
65,
64,
66,
55,
57,
58,
63,
65,
66,
81,
82,
75,
76,
87,
29,
34,
30,
36,
37,
43,
50,
38,
44,
53,
39,
45,
109,
40,
55,
112,
52,
58,
67,
54,
57,
69,
51,
75,
145,
62,
76,
167,
79,
80,
83,
179,
180,
31,
37,
91,
32,
38,
92,
33,
93,
94,
35,
95,
96,
34,
97,
98,
99,
100,
36,
101,
102,
103,
104,
41,
105,
42,
106,
46,
47,
107,
48,
49,
108,
57,
110,
111,
58,
113,
114,
56,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
55,
59,
132,
60,
65,
133,
134,
135,
136,
61,
66,
137,
63,
138,
139,
68,
140,
70,
71,
141,
72,
73,
142,
63,
64,
143,
74,
144,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
168,
169,
170,
77,
78,
79,
84,
80,
83,
81,
82,
85,
86,
87,
88,
171,
88,
89,
87,
90,
172,
173,
174,
175,
176,
177,
178
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
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,
single,
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,
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,
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,
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,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 17,
top 31,
bottom 37,
below 91,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 18,
top 32,
bottom 38,
below 92,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 21,
bottom 41,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 2,
top 22,
bottom 42,
below 106,
parity any,
type tetrahedral
},
tetrahedral {
center 51,
above 25,
top 55,
bottom 59,
below 132,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 23,
top 60,
bottom 65,
below 133,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 24,
top 61,
bottom 66,
below 137,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 5,
top 51,
bottom 68,
below 140,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 26,
top 63,
bottom 64,
below 143,
parity any,
type tetrahedral
},
tetrahedral {
center 64,
above 6,
top 62,
bottom 74,
below 144,
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,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180
},
conformers {
{
x {
{ 132367, 10, -4 },
{ 76003, 10, -4 },
{ 1412, 10, -2 },
{ 60904, 10, -4 },
{ 45164, 10, -4 },
{ 132714, 10, -4 },
{ 80773, 10, -4 },
{ 141316, 10, -4 },
{ 24526, 10, -4 },
{ 98075, 10, -4 },
{ 27844, 10, -4 },
{ 12649, 10, -3 },
{ 89424, 10, -4 },
{ 80658, 10, -4 },
{ 98191, 10, -4 },
{ 124726, 10, -4 },
{ 140969, 10, -4 },
{ 71104, 10, -4 },
{ 158519, 10, -4 },
{ 46005, 10, -4 },
{ 115048, 10, -4 },
{ 72287, 10, -4 },
{ 29689, 10, -4 },
{ 150149, 10, -4 },
{ 63338, 10, -4 },
{ 11551, 10, -3 },
{ 89424, 10, -4 },
{ 126085, 10, -4 },
{ 149686, 10, -4 },
{ 61104, 10, -4 },
{ 156979, 10, -4 },
{ 58167, 10, -4 },
{ 152823, 10, -4 },
{ 142948, 10, -4 },
{ 66281, 10, -4 },
{ 7426, 10, -3 },
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{ 56005, 10, -4 },
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{ 7944, 10, -3 },
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{ 89346, 10, -4 },
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{ 41106, 10, -4 },
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{ 114816, 10, -4 },
{ 132136, 10, -4 },
{ 95483, 10, -4 },
{ 93114, 10, -4 },
{ 167121, 10, -4 },
{ 63454, 10, -4 },
{ 36677, 10, -4 },
{ 40906, 10, -4 },
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{ 106561, 10, -4 },
{ 150033, 10, -4 },
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{ 54852, 10, -4 },
{ 46576, 10, -4 },
{ 141663, 10, -4 },
{ 115395, 10, -4 },
{ 106677, 10, -4 },
{ 123996, 10, -4 },
{ 36562, 10, -4 },
{ 13283, 10, -3 },
{ 2, 10, 0 },
{ 56272, 10, -4 },
{ 158866, 10, -4 },
{ 41148, 10, -4 },
{ 52755, 10, -4 },
{ 15038, 10, -3 },
{ 133061, 10, -4 },
{ 123881, 10, -4 },
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{ 116085, 10, -4 },
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{ 116085, 10, -4 },
{ 62764, 10, -4 },
{ 7194, 10, -3 },
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{ 54947, 10, -4 },
{ 160691, 10, -4 },
{ 162307, 10, -4 },
{ 55137, 10, -4 },
{ 52469, 10, -4 },
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{ 151466, 10, -4 },
{ 142886, 10, -4 },
{ 136776, 10, -4 },
{ 70481, 10, -4 },
{ 62187, 10, -4 },
{ 799, 10, -2 },
{ 77414, 10, -4 },
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{ 8138, 10, -3 },
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{ 87009, 10, -4 },
{ 109643, 10, -4 },
{ 160823, 10, -4 },
{ 164728, 10, -4 },
{ 66587, 10, -4 },
{ 46511, 10, -4 },
{ 38068, 10, -4 },
{ 117351, 10, -4 },
{ 121256, 10, -4 },
{ 117854, 10, -4 },
{ 109412, 10, -4 },
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{ 135298, 10, -4 },
{ 137469, 10, -4 },
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{ 90588, 10, -4 },
{ 87371, 10, -4 },
{ 9545, 10, -3 },
{ 98857, 10, -4 },
{ 170283, 10, -4 },
{ 172454, 10, -4 },
{ 163959, 10, -4 },
{ 58049, 10, -4 },
{ 39484, 10, -4 },
{ 35572, 10, -4 },
{ 37744, 10, -4 },
{ 46239, 10, -4 },
{ 146952, 10, -4 },
{ 104374, 10, -4 },
{ 100468, 10, -4 },
{ 50238, 10, -4 },
{ 51766, 10, -4 },
{ 146996, 10, -4 },
{ 110061, 10, -4 },
{ 12933, 10, -3 },
{ 57934, 10, -4 },
{ 18465, 10, -4 },
{ 13993, 10, -4 },
{ 21535, 10, -4 },
{ 62409, 10, -4 },
{ 57152, 10, -4 },
{ 50135, 10, -4 },
{ 155829, 10, -4 },
{ 164271, 10, -4 },
{ 161904, 10, -4 },
{ 35682, 10, -4 },
{ 38222, 10, -4 },
{ 46614, 10, -4 },
{ 5763, 10, -3 },
{ 56586, 10, -4 },
{ 4788, 10, -3 },
{ 147342, 10, -4 },
{ 155785, 10, -4 },
{ 153418, 10, -4 },
{ 129899, 10, -4 },
{ 127728, 10, -4 },
{ 136223, 10, -4 },
{ 11955, 10, -3 },
{ 13008, 10, -3 },
{ 123809, 10, -4 },
{ 117681, 10, -4 },
{ 57406, 10, -4 },
{ 57406, 10, -4 },
{ 65741, 10, -4 },
{ 72012, 10, -4 },
{ 7814, 10, -3 },
{ 100709, 10, -4 },
{ 106837, 10, -4 },
{ 113108, 10, -4 },
{ 129205, 10, -4 },
{ 129164, 10, -4 }
},
y {
{ 30888, 10, -4 },
{ 31029, 10, -4 },
{ 15989, 10, -4 },
{ 22542, 10, -4 },
{ 3313, 10, -4 },
{ 89, 10, -3 },
{ 49, 10, -3 },
{ 599, 10, -3 },
{ 41372, 10, -4 },
{ 49, 10, -3 },
{ 3514, 10, -4 },
{ -16843, 10, -4 },
{ -44755, 10, -4 },
{ -951, 10, -3 },
{ -951, 10, -3 },
{ -44997, 10, -4 },
{ 35988, 10, -4 },
{ 39746, 10, -4 },
{ 16189, 10, -4 },
{ 31376, 10, -4 },
{ 30688, 10, -4 },
{ 15589, 10, -4 },
{ 25565, 10, -4 },
{ -8909, 10, -4 },
{ -931, 10, -3 },
{ -931, 10, -3 },
{ -24755, 10, -4 },
{ -29509, 10, -4 },
{ 31088, 10, -4 },
{ 39862, 10, -4 },
{ 37844, 10, -4 },
{ 49359, 10, -4 },
{ 46874, 10, -4 },
{ 4573, 10, -3 },
{ 55101, 10, -4 },
{ 49172, 10, -4 },
{ 21089, 10, -4 },
{ 3126, 10, -3 },
{ 35788, 10, -4 },
{ 22578, 10, -4 },
{ 45787, 10, -4 },
{ 2121, 10, -3 },
{ 619, 10, -3 },
{ 40093, 10, -4 },
{ 20688, 10, -4 },
{ 50686, 10, -4 },
{ 50887, 10, -4 },
{ 29104, 10, -4 },
{ 11947, 10, -4 },
{ 21289, 10, -4 },
{ 69, 10, -3 },
{ 18412, 10, -4 },
{ 22774, 10, -4 },
{ -14009, 10, -4 },
{ 5589, 10, -4 },
{ 15589, 10, -4 },
{ 109, 10, -3 },
{ 35194, 10, -4 },
{ 579, 10, -3 },
{ 16993, 10, -4 },
{ -24008, 10, -4 },
{ 69, 10, -3 },
{ 5589, 10, -4 },
{ 579, 10, -3 },
{ 8413, 10, -4 },
{ -9109, 10, -4 },
{ 23088, 10, -4 },
{ 15688, 10, -4 },
{ -13808, 10, -4 },
{ 6854, 10, -4 },
{ 24855, 10, -4 },
{ -28908, 10, -4 },
{ -29108, 10, -4 },
{ 15789, 10, -4 },
{ -14409, 10, -4 },
{ -14409, 10, -4 },
{ -24409, 10, -4 },
{ -24409, 10, -4 },
{ -29755, 10, -4 },
{ -29755, 10, -4 },
{ -39755, 10, -4 },
{ -39755, 10, -4 },
{ -29547, 10, -4 },
{ -29547, 10, -4 },
{ -45102, 10, -4 },
{ -45102, 10, -4 },
{ -39963, 10, -4 },
{ -39963, 10, -4 },
{ -55101, 10, -4 },
{ -55101, 10, -4 },
{ 2864, 10, -3 },
{ 40589, 10, -4 },
{ 32878, 10, -4 },
{ 41014, 10, -4 },
{ 54768, 10, -4 },
{ 46914, 10, -4 },
{ 4886, 10, -3 },
{ 52924, 10, -4 },
{ 51929, 10, -4 },
{ 46319, 10, -4 },
{ 59662, 10, -4 },
{ 59758, 10, -4 },
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style {
annotation {
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wavy,
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wavy,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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aid2 {
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}
}
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}
}
},
charge 0,
props {
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urn {
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value ival 1
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{
urn {
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value fval { 289, 10, 1 }
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{
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value ival 21
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{
urn {
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value ival 5
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value ival 8
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{
urn {
label "Fingerprint",
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value binary '00000371F07FFE00000000000000000000000000000162C000003040
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},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N1-(3,12-diisopropyl-9,13,16-trimethyl-7,11,14,17-
tetraoxo-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]henicosan-8-yl)-N9-(3,10-d
iisopropyl-7,11,14-trimethyl-5,9,12,15-tetraoxo-2,8-dioxa-1,4,11,14-tetrazabic
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},
{
urn {
label "IUPAC Name",
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},
value sval "2-amino-4,6-dimethyl-3-oxo-N1-[9,13,16-trimethyl-7,11,14,1
7-tetraoxo-3,12-di(propan-2-yl)-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]hen
eicosan-8-yl]-N9-[7,11,14-trimethyl-5,9,12,15-tetraoxo-3,10-di(propan-2-yl)-2,
8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarbo
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},
{
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},
value sval "2-amino-4,6-dimethyl-3-oxo-1-N-[9,13,16-trimethyl-7
,11,14,17-tetraoxo-3,12-di(propan-2-yl)-2,10-dioxa-1,4,13,16-tetrazabicyclo[16
.3.0]henicosan-8-yl]-9-N-[7,11,14-trimethyl-5,9,12,15-tetraoxo-3,10-di(
propan-2-yl)-2,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxaz
ine-1,9-dicarboxamide"
},
{
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 "2-amino-4,6-dimethyl-3-oxo-1-N-[9,13,16-trimethyl-7,11,14,
17-tetraoxo-3,12-di(propan-2-yl)-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]he
nicosan-8-yl]-9-N-[7,11,14-trimethyl-5,9,12,15-tetraoxo-3,10-di(propan-2-yl)-2
,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarb
oxamide"
},
{
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version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-azanyl-4,6-dimethyl-3-oxidanylidene-N1-[9,13,16-trimethy
l-7,11,14,17-tetrakis(oxidanylidene)-3,12-di(propan-2-yl)-2,10-dioxa-1,4,13,16
-tetrazabicyclo[16.3.0]henicosan-8-yl]-N9-[7,11,14-trimethyl-5,9,12,15-tetraki
s(oxidanylidene)-3,10-di(propan-2-yl)-2,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.
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},
{
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source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-N-(3,12-diisopropyl-7,11,14,17-tetraketo-9,13,16-t
rimethyl-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]heneicosan-8-yl)-N
'-(3,10-diisopropyl-5,9,12,15-tetraketo-7,11,14-trimethyl-2,8-dioxa-1,4,11,14-
tetrazabicyclo[14.3.0]nonadecan-6-yl)-3-keto-4,6-dimethyl-phenoxazine-1,9-dica
rboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C62H90N12O16/c1-29(2)49-61(84)86-35(11)45(40(75)2
3-24-64-57(31(5)6)89-73-25-17-19-38(73)59(82)69(13)27-41(76)71(49)15)66-55(80)
43-44(63)51(78)34(10)53-48(43)65-47-37(22-21-33(9)52(47)88-53)54(79)67-46-36(1
2)87-62(85)50(30(3)4)72(16)42(77)28-70(14)60(83)39-20-18-26-74(39)90-58(32(7)8
)68-56(46)81/h21-22,29-32,35-36,38-39,45-46,49-50,57-58,64H,17-20,23-28,63H2,1
-16H3,(H,66,80)(H,67,79)(H,68,81)"
},
{
urn {
label "InChIKey",
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software "InChI",
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release "2021.05.07"
},
value sval "BPVPXMKEBRCSPC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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},
value fval { 51, 10, -1 }
},
{
urn {
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},
value sval "1258.65977483"
},
{
urn {
label "Molecular Formula",
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software "PubChem",
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},
value sval "C62H90N12O16"
},
{
urn {
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software "PubChem",
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},
value sval "1259.4"
},
{
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label "SMILES",
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source "OpenEye Scientific Software",
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},
value sval "CC1C(C(=O)CCNC(ON2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)
C(C)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C
(=O)C7CCCN7OC(NC6=O)C(C)C)C)C)C(C)C)C)C)N"
},
{
urn {
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release "2021.05.07"
},
value sval "CC1C(C(=O)CCNC(ON2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)
C(C)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C
(=O)C7CCCN7OC(NC6=O)C(C)C)C)C)C(C)C)C)C)N"
},
{
urn {
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release "2021.05.07"
},
value fval { 34, 10, 1 }
},
{
urn {
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software "PubChem",
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},
value sval "1258.65977483"
}
},
count {
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atom-chiral 10,
atom-chiral-def 0,
atom-chiral-undef 10,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}