PC-Compounds ::= {
{
id {
id cid 60105019
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
12,
12,
13,
14,
15,
16,
17,
17,
17,
18,
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,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
44,
44,
45,
45,
45,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
52,
52,
52,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
58,
58,
60,
61,
61,
61,
62,
62,
62,
63,
63,
64,
65,
65,
66,
66,
66,
67,
67,
68,
68,
68,
69,
70,
70,
70,
72,
72,
73,
73,
73,
74,
75,
75,
75,
77,
77,
78,
79,
80,
80,
81,
82,
82,
82,
83,
84,
84,
84,
85,
85,
85,
86,
87,
87,
87,
88,
88,
90,
90,
90
},
aid2 {
34,
39,
34,
35,
43,
46,
51,
57,
59,
60,
67,
76,
64,
74,
83,
71,
76,
79,
89,
30,
31,
35,
37,
42,
46,
36,
43,
48,
47,
53,
57,
45,
51,
122,
44,
60,
135,
58,
64,
142,
59,
66,
68,
65,
79,
152,
70,
71,
82,
69,
80,
86,
173,
174,
30,
31,
32,
91,
33,
92,
34,
93,
94,
95,
96,
97,
98,
99,
36,
100,
101,
38,
40,
102,
41,
103,
104,
44,
49,
105,
43,
106,
107,
42,
108,
109,
110,
111,
51,
112,
46,
54,
55,
50,
56,
113,
114,
115,
116,
117,
118,
119,
52,
120,
121,
53,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
59,
133,
134,
58,
61,
62,
63,
136,
137,
138,
139,
140,
141,
69,
72,
65,
67,
143,
71,
144,
145,
75,
146,
147,
148,
149,
74,
73,
76,
150,
77,
151,
84,
85,
153,
78,
154,
155,
156,
78,
157,
87,
81,
81,
83,
86,
158,
159,
160,
88,
161,
162,
163,
164,
165,
166,
89,
167,
168,
169,
89,
90,
170,
171,
172
},
order {
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 30,
top 31,
bottom 32,
below 91,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 17,
top 29,
bottom 33,
below 92,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 17,
top 29,
bottom 34,
below 93,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 18,
top 38,
bottom 40,
below 102,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 44,
bottom 49,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 22,
top 39,
bottom 51,
below 112,
parity any,
type tetrahedral
},
tetrahedral {
center 47,
above 20,
top 50,
bottom 56,
below 113,
parity any,
type tetrahedral
},
tetrahedral {
center 65,
above 25,
top 64,
bottom 67,
below 143,
parity any,
type tetrahedral
},
tetrahedral {
center 67,
above 10,
top 65,
bottom 75,
below 146,
parity any,
type tetrahedral
},
tetrahedral {
center 70,
above 26,
top 73,
bottom 76,
below 150,
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
},
conformers {
{
x {
{ 99734, 10, -4 },
{ 104217, 10, -4 },
{ 104352, 10, -4 },
{ 108395, 10, -4 },
{ 15281, 10, -3 },
{ 123064, 10, -4 },
{ 55241, 10, -4 },
{ 4771, 10, -3 },
{ 91348, 10, -4 },
{ 55742, 10, -4 },
{ 48631, 10, -4 },
{ 111059, 10, -4 },
{ 2, 10, 0 },
{ 53834, 10, -4 },
{ 79354, 10, -4 },
{ 87087, 10, -4 },
{ 90075, 10, -4 },
{ 143036, 10, -4 },
{ 117055, 10, -4 },
{ 45603, 10, -4 },
{ 128303, 10, -4 },
{ 103049, 10, -4 },
{ 63948, 10, -4 },
{ 27832, 10, -4 },
{ 6736, 10, -3 },
{ 35863, 10, -4 },
{ 96471, 10, -4 },
{ 72147, 10, -4 },
{ 77737, 10, -4 },
{ 80347, 10, -4 },
{ 87487, 10, -4 },
{ 69087, 10, -4 },
{ 75364, 10, -4 },
{ 97146, 10, -4 },
{ 99734, 10, -4 },
{ 108395, 10, -4 },
{ 134375, 10, -4 },
{ 136467, 10, -4 },
{ 108395, 10, -4 },
{ 125715, 10, -4 },
{ 146355, 10, -4 },
{ 150406, 10, -4 },
{ 117055, 10, -4 },
{ 110983, 10, -4 },
{ 138303, 10, -4 },
{ 143036, 10, -4 },
{ 39679, 10, -4 },
{ 125715, 10, -4 },
{ 116328, 10, -4 },
{ 3025, 10, -3 },
{ 119643, 10, -4 },
{ 30316, 10, -4 },
{ 39784, 10, -4 },
{ 14798, 10, -3 },
{ 140959, 10, -4 },
{ 43695, 10, -4 },
{ 55542, 10, -4 },
{ 6505, 10, -3 },
{ 37771, 10, -4 },
{ 100885, 10, -4 },
{ 65528, 10, -4 },
{ 7394, 10, -3 },
{ 108258, 10, -4 },
{ 56142, 10, -4 },
{ 5765, 10, -3 },
{ 21908, 10, -4 },
{ 51726, 10, -4 },
{ 23816, 10, -4 },
{ 106042, 10, -4 },
{ 39878, 10, -4 },
{ 25924, 10, -4 },
{ 118204, 10, -4 },
{ 33955, 10, -4 },
{ 113336, 10, -4 },
{ 41787, 10, -4 },
{ 49818, 10, -4 },
{ 125802, 10, -4 },
{ 123352, 10, -4 },
{ 76965, 10, -4 },
{ 94194, 10, -4 },
{ 8418, 10, -3 },
{ 45802, 10, -4 },
{ 101488, 10, -4 },
{ 37971, 10, -4 },
{ 24016, 10, -4 },
{ 8173, 10, -3 },
{ 130566, 10, -4 },
{ 99273, 10, -4 },
{ 89327, 10, -4 },
{ 106646, 10, -4 },
{ 78565, 10, -4 },
{ 84136, 10, -4 },
{ 85894, 10, -4 },
{ 65976, 10, -4 },
{ 63724, 10, -4 },
{ 72198, 10, -4 },
{ 8074, 10, -3 },
{ 72275, 10, -4 },
{ 69989, 10, -4 },
{ 11238, 10, -3 },
{ 104409, 10, -4 },
{ 129364, 10, -4 },
{ 136476, 10, -4 },
{ 130303, 10, -4 },
{ 107989, 10, -4 },
{ 12173, 10, -3 },
{ 1297, 10, -2 },
{ 152251, 10, -4 },
{ 145067, 10, -4 },
{ 15406, 10, -3 },
{ 155771, 10, -4 },
{ 105112, 10, -4 },
{ 35499, 10, -4 },
{ 128815, 10, -4 },
{ 131084, 10, -4 },
{ 122615, 10, -4 },
{ 120102, 10, -4 },
{ 121247, 10, -4 },
{ 112554, 10, -4 },
{ 24089, 10, -4 },
{ 28915, 10, -4 },
{ 126699, 10, -4 },
{ 29059, 10, -4 },
{ 24146, 10, -4 },
{ 45165, 10, -4 },
{ 37287, 10, -4 },
{ 146418, 10, -4 },
{ 15398, 10, -3 },
{ 149543, 10, -4 },
{ 134982, 10, -4 },
{ 142606, 10, -4 },
{ 146937, 10, -4 },
{ 47976, 10, -4 },
{ 48854, 10, -4 },
{ 97321, 10, -4 },
{ 71721, 10, -4 },
{ 65825, 10, -4 },
{ 59336, 10, -4 },
{ 76779, 10, -4 },
{ 79451, 10, -4 },
{ 711, 10, -2 },
{ 6938, 10, -3 },
{ 62226, 10, -4 },
{ 17626, 10, -4 },
{ 16748, 10, -4 },
{ 48054, 10, -4 },
{ 29494, 10, -4 },
{ 21327, 10, -4 },
{ 18138, 10, -4 },
{ 33716, 10, -4 },
{ 119592, 10, -4 },
{ 65879, 10, -4 },
{ 30282, 10, -4 },
{ 4247, 10, -3 },
{ 35624, 10, -4 },
{ 41104, 10, -4 },
{ 131743, 10, -4 },
{ 45119, 10, -4 },
{ 51964, 10, -4 },
{ 46486, 10, -4 },
{ 32293, 10, -4 },
{ 40461, 10, -4 },
{ 43649, 10, -4 },
{ 247, 10, -2 },
{ 17854, 10, -4 },
{ 23333, 10, -4 },
{ 126273, 10, -4 },
{ 135039, 10, -4 },
{ 134859, 10, -4 },
{ 102457, 10, -4 },
{ 111217, 10, -4 },
{ 110834, 10, -4 },
{ 70712, 10, -4 },
{ 67641, 10, -4 }
},
y {
{ 32285, 10, -4 },
{ 49016, 10, -4 },
{ 42734, 10, -4 },
{ 36604, 10, -4 },
{ 24493, 10, -4 },
{ 323, 10, -3 },
{ -7749, 10, -4 },
{ -23025, 10, -4 },
{ -1232, 10, -4 },
{ -41342, 10, -4 },
{ -7638, 10, -4 },
{ -31736, 10, -4 },
{ -46095, 10, -4 },
{ -58557, 10, -4 },
{ -14021, 10, -4 },
{ -57651, 10, -4 },
{ 54192, 10, -4 },
{ 36604, 10, -4 },
{ 51604, 10, -4 },
{ 3348, 10, -4 },
{ 17626, 10, -4 },
{ 11539, 10, -4 },
{ -7993, 10, -4 },
{ -20822, 10, -4 },
{ -26517, 10, -4 },
{ -39139, 10, -4 },
{ -18055, 10, -4 },
{ -43639, 10, -4 },
{ 47103, 10, -4 },
{ 56842, 10, -4 },
{ 44533, 10, -4 },
{ 42085, 10, -4 },
{ 65512, 10, -4 },
{ 41945, 10, -4 },
{ 51604, 10, -4 },
{ 56604, 10, -4 },
{ 41604, 10, -4 },
{ 51322, 10, -4 },
{ 27285, 10, -4 },
{ 36604, 10, -4 },
{ 52353, 10, -4 },
{ 43275, 10, -4 },
{ 41604, 10, -4 },
{ 17626, 10, -4 },
{ 17626, 10, -4 },
{ 26604, 10, -4 },
{ -4709, 10, -4 },
{ 56604, 10, -4 },
{ 33373, 10, -4 },
{ -1559, 10, -4 },
{ 12626, 10, -4 },
{ 8382, 10, -4 },
{ 11408, 10, -4 },
{ 15106, 10, -4 },
{ 7985, 10, -4 },
{ -13867, 10, -4 },
{ 2246, 10, -4 },
{ 1947, 10, -4 },
{ -21924, 10, -4 },
{ 1776, 10, -4 },
{ 11935, 10, -4 },
{ 6527, 10, -4 },
{ -498, 10, -3 },
{ -14242, 10, -4 },
{ -24127, 10, -4 },
{ -28879, 10, -4 },
{ -32184, 10, -4 },
{ -11664, 10, -4 },
{ -15158, 10, -4 },
{ -48298, 10, -4 },
{ -38038, 10, -4 },
{ -1886, 10, -4 },
{ -56355, 10, -4 },
{ -21999, 10, -4 },
{ -31082, 10, -4 },
{ -49399, 10, -4 },
{ -9012, 10, -4 },
{ -19136, 10, -4 },
{ -23731, 10, -4 },
{ -27792, 10, -4 },
{ -30656, 10, -4 },
{ -40242, 10, -4 },
{ -34633, 10, -4 },
{ -65512, 10, -4 },
{ -55252, 10, -4 },
{ -4078, 10, -3 },
{ -2606, 10, -3 },
{ -44811, 10, -4 },
{ -47905, 10, -4 },
{ -51567, 10, -4 },
{ 40958, 10, -4 },
{ 61749, 10, -4 },
{ 38541, 10, -4 },
{ 47448, 10, -4 },
{ 38974, 10, -4 },
{ 36722, 10, -4 },
{ 68601, 10, -4 },
{ 70888, 10, -4 },
{ 62423, 10, -4 },
{ 61354, 10, -4 },
{ 61354, 10, -4 },
{ 45255, 10, -4 },
{ 57522, 10, -4 },
{ 51983, 10, -4 },
{ 33472, 10, -4 },
{ 31855, 10, -4 },
{ 31855, 10, -4 },
{ 5427, 10, -3 },
{ 58418, 10, -4 },
{ 38266, 10, -4 },
{ 46383, 10, -4 },
{ 19619, 10, -4 },
{ -9287, 10, -4 },
{ 51235, 10, -4 },
{ 59704, 10, -4 },
{ 61973, 10, -4 },
{ 28454, 10, -4 },
{ 37148, 10, -4 },
{ 38292, 10, -4 },
{ -867, 10, -4 },
{ -7613, 10, -4 },
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{ -39381, 10, -4 }
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style {
annotation {
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aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
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wavy,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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12,
27,
27,
29,
30,
31,
37,
39,
44,
47,
63,
63,
65,
67,
69,
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},
aid2 {
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89
}
}
}
}
}
},
charge 0,
props {
{
urn {
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datatype uint,
release "2019.01.04"
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value ival 1
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{
urn {
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},
value fval { 312, 10, 1 }
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{
urn {
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datatype uint,
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value ival 18
},
{
urn {
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datatype uint,
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},
value ival 5
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{
urn {
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value ival 5
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{
urn {
label "Fingerprint",
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datatype fingerprint,
parameters "extended 2",
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE00000000000000000000000000580162C000003040
80000000000000810000001E00100000000DBCE1980632CE83C00400A803A5F25C048208002420
00088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BEC8308E40000140000A10008000028000
142000000000000000'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 "2-amino-N9-(4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentaox
o-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl)-N1-(10-isopropy
l-3,3,7,11,14-pentamethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[
15.3.0]icosan-6-yl)-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
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source "OpenEye Scientific Software",
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},
value sval "2-amino-N9-(4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentaox
o-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl)-4,6-dimethyl-3-
oxo-N1-(3,3,7,11,14-pentamethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,
11,14-tetrazabicyclo[15.3.0]eicosan-6-yl)phenoxazine-1,9-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-9-N-(4,8,9,13,17,17-hexamethyl-3,6,11,15,18
-pentaoxo-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-
yl)-4,6-dimethyl-3-oxo-1-N-(3,3,7,11,14-pentamethyl-2,5,9,12,15-pentaox
o-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]icosan-6-yl)phenoxazine
-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-9-N-(4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentao
xo-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl)-4,6-dimethyl-3
-oxo-1-N-(3,3,7,11,14-pentamethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,
4,11,14-tetrazabicyclo[15.3.0]icosan-6-yl)phenoxazine-1,9-dicarboxamide"
},
{
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 "2-azanyl-N9-[4,8,9,13,17,17-hexamethyl-3,6,11,15,18-pentak
is(oxidanylidene)-12-oxa-4,7,16,19-tetrazatricyclo[17.3.0.07,10]docosan-14-yl]
-4,6-dimethyl-3-oxidanylidene-N1-[3,3,7,11,14-pentamethyl-2,5,9,12,15-pentakis
(oxidanylidene)-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]icosan-6-
yl]phenoxazine-1,9-dicarboxamide"
},
{
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 "2-amino-N-(10-isopropyl-2,5,9,12,15-pentaketo-3,3,7,11,14-
pentamethyl-8-oxa-1,4,11,14-tetrazabicyclo[15.3.0]eicosan-6-yl)-3-keto-4,6-dim
ethyl-N
'-(3,6,11,15,18-pentaketo-4,8,9,13,17,17-hexamethyl-12-oxa-4,7,16,19-tetrazatr
icyclo[17.3.0.07,10]docosan-14-yl)phenoxazine-1,9-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C62H84N12O16/c1-28(2)48-57(84)88-34(8)45(56(83)68
-62(11,12)60(87)72-22-16-18-35(72)24-38(75)69(13)26-40(77)71(48)15)66-54(81)42
-43(63)50(79)31(5)52-47(42)64-46-37(21-20-29(3)51(46)90-52)53(80)65-44-33(7)89
-58(85)49-30(4)32(6)74(49)41(78)27-70(14)39(76)25-36-19-17-23-73(36)59(86)61(9
,10)67-55(44)82/h20-21,28,30,32-36,44-45,48-49H,16-19,22-27,63H2,1-15H3,(H,65,
80)(H,66,81)(H,67,82)(H,68,83)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UZWYWPMRYSEKMH-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 { 17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
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release "2021.05.07"
},
value sval "1252.61282464"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C62H84N12O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1253.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(N2C1C(=O)OC(C(C(=O)NC(C(=O)N3CCCC3CC(=O)N(CC2=O)C)(C)
C)NC(=O)C4=C5C(=C(C=C4)C)OC6=C(C(=O)C(=C(C6=N5)C(=O)NC7C(OC(=O)C(N(C(=O)CN(C(=
O)CC8CCCN8C(=O)C(NC7=O)(C)C)C)C)C(C)C)C)N)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(N2C1C(=O)OC(C(C(=O)NC(C(=O)N3CCCC3CC(=O)N(CC2=O)C)(C)
C)NC(=O)C4=C5C(=C(C=C4)C)OC6=C(C(=O)C(=C(C6=N5)C(=O)NC7C(OC(=O)C(N(C(=O)CN(C(=
O)CC8CCCN8C(=O)C(NC7=O)(C)C)C)C)C(C)C)C)N)C)C)C"
},
{
urn {
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 356, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1252.61282464"
}
},
count {
heavy-atom 90,
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
}
}
}