PC-Compounds ::= {
{
id {
id cid 58992306
},
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
},
element {
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,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
12,
13,
14,
14,
15,
16,
16,
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,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
37,
38,
38,
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,
50,
50,
51,
52,
52,
53,
53,
53,
54,
54,
54,
55,
56,
56,
56,
57,
57,
58,
58,
59,
59,
59,
61,
61,
61,
62,
62,
62,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
75,
76,
76,
77,
77,
78,
79,
80,
81,
82,
82,
83,
83,
84,
84,
85,
85,
87,
88,
88,
88,
89,
89,
89
},
aid2 {
35,
37,
39,
40,
57,
63,
58,
64,
49,
51,
60,
63,
64,
74,
75,
80,
81,
86,
27,
32,
35,
28,
34,
37,
39,
43,
53,
40,
48,
56,
36,
49,
108,
38,
51,
109,
54,
55,
66,
59,
60,
71,
50,
74,
140,
52,
75,
141,
78,
79,
29,
39,
90,
30,
40,
91,
31,
92,
93,
33,
94,
95,
32,
96,
97,
98,
99,
34,
100,
101,
102,
103,
36,
41,
104,
38,
42,
105,
44,
45,
106,
46,
47,
107,
55,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
60,
124,
125,
50,
57,
126,
52,
58,
127,
128,
129,
130,
61,
63,
131,
70,
132,
133,
134,
65,
135,
67,
136,
62,
64,
137,
68,
69,
138,
72,
73,
139,
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,
76,
77,
78,
82,
79,
83,
80,
81,
84,
85,
86,
168,
87,
169,
86,
88,
87,
89,
170,
171,
172,
173,
174,
175,
176
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
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,
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,
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,
double,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 16,
top 29,
bottom 39,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 17,
top 40,
bottom 30,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 20,
top 35,
bottom 41,
below 104,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 21,
top 37,
bottom 42,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 24,
top 49,
bottom 57,
below 126,
parity any,
type tetrahedral
},
tetrahedral {
center 52,
above 25,
top 51,
bottom 58,
below 127,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 22,
top 61,
bottom 63,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 5,
top 50,
bottom 65,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 6,
top 52,
bottom 67,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 23,
top 62,
bottom 64,
below 137,
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,
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
},
conformers {
{
x {
{ 137641, 10, -4 },
{ 85842, 10, -4 },
{ 144312, 10, -4 },
{ 60904, 10, -4 },
{ 135529, 10, -4 },
{ 45164, 10, -4 },
{ 115279, 10, -4 },
{ 80773, 10, -4 },
{ 24526, 10, -4 },
{ 144363, 10, -4 },
{ 27844, 10, -4 },
{ 98191, 10, -4 },
{ 80658, 10, -4 },
{ 89424, 10, -4 },
{ 124726, 10, -4 },
{ 154111, 10, -4 },
{ 71104, 10, -4 },
{ 159411, 10, -4 },
{ 46005, 10, -4 },
{ 132598, 10, -4 },
{ 72287, 10, -4 },
{ 162537, 10, -4 },
{ 29689, 10, -4 },
{ 11551, 10, -3 },
{ 63338, 10, -4 },
{ 89424, 10, -4 },
{ 159211, 10, -4 },
{ 61104, 10, -4 },
{ 168904, 10, -4 },
{ 58167, 10, -4 },
{ 16982, 10, -3 },
{ 160696, 10, -4 },
{ 66281, 10, -4 },
{ 7426, 10, -3 },
{ 144112, 10, -4 },
{ 135075, 10, -4 },
{ 76003, 10, -4 },
{ 7944, 10, -3 },
{ 154311, 10, -4 },
{ 56005, 10, -4 },
{ 128937, 10, -4 },
{ 89346, 10, -4 },
{ 16941, 10, -3 },
{ 119031, 10, -4 },
{ 132705, 10, -4 },
{ 93114, 10, -4 },
{ 95483, 10, -4 },
{ 41106, 10, -4 },
{ 123996, 10, -4 },
{ 124112, 10, -4 },
{ 72172, 10, -4 },
{ 63454, 10, -4 },
{ 154511, 10, -4 },
{ 152849, 10, -4 },
{ 169526, 10, -4 },
{ 40906, 10, -4 },
{ 13283, 10, -3 },
{ 54852, 10, -4 },
{ 36677, 10, -4 },
{ 32388, 10, -4 },
{ 148129, 10, -4 },
{ 46576, 10, -4 },
{ 144247, 10, -4 },
{ 36562, 10, -4 },
{ 140692, 10, -4 },
{ 165237, 10, -4 },
{ 56272, 10, -4 },
{ 138627, 10, -4 },
{ 15018, 10, -3 },
{ 178808, 10, -4 },
{ 2, 10, 0 },
{ 41148, 10, -4 },
{ 52755, 10, -4 },
{ 106908, 10, -4 },
{ 7194, 10, -3 },
{ 107024, 10, -4 },
{ 71825, 10, -4 },
{ 98084, 10, -4 },
{ 80764, 10, -4 },
{ 98084, 10, -4 },
{ 80764, 10, -4 },
{ 116085, 10, -4 },
{ 62764, 10, -4 },
{ 107024, 10, -4 },
{ 71825, 10, -4 },
{ 116085, 10, -4 },
{ 62764, 10, -4 },
{ 106908, 10, -4 },
{ 7194, 10, -3 },
{ 164295, 10, -4 },
{ 52663, 10, -4 },
{ 169636, 10, -4 },
{ 175103, 10, -4 },
{ 55137, 10, -4 },
{ 52469, 10, -4 },
{ 1759, 10, -2 },
{ 171669, 10, -4 },
{ 163742, 10, -4 },
{ 155646, 10, -4 },
{ 70481, 10, -4 },
{ 62187, 10, -4 },
{ 799, 10, -2 },
{ 77414, 10, -4 },
{ 129005, 10, -4 },
{ 8138, 10, -3 },
{ 135079, 10, -4 },
{ 87009, 10, -4 },
{ 13756, 10, -3 },
{ 66587, 10, -4 },
{ 17561, 10, -3 },
{ 169339, 10, -4 },
{ 118183, 10, -4 },
{ 112889, 10, -4 },
{ 119879, 10, -4 },
{ 138448, 10, -4 },
{ 135041, 10, -4 },
{ 126962, 10, -4 },
{ 87371, 10, -4 },
{ 9545, 10, -3 },
{ 98857, 10, -4 },
{ 100378, 10, -4 },
{ 99289, 10, -4 },
{ 90588, 10, -4 },
{ 46511, 10, -4 },
{ 38068, 10, -4 },
{ 124184, 10, -4 },
{ 58049, 10, -4 },
{ 149107, 10, -4 },
{ 151474, 10, -4 },
{ 159916, 10, -4 },
{ 156673, 10, -4 },
{ 35572, 10, -4 },
{ 37744, 10, -4 },
{ 46239, 10, -4 },
{ 138723, 10, -4 },
{ 50238, 10, -4 },
{ 39484, 10, -4 },
{ 154266, 10, -4 },
{ 51766, 10, -4 },
{ 115438, 10, -4 },
{ 57934, 10, -4 },
{ 144523, 10, -4 },
{ 145567, 10, -4 },
{ 136861, 10, -4 },
{ 159267, 10, -4 },
{ 166911, 10, -4 },
{ 171207, 10, -4 },
{ 62409, 10, -4 },
{ 57152, 10, -4 },
{ 50135, 10, -4 },
{ 136694, 10, -4 },
{ 132736, 10, -4 },
{ 14056, 10, -3 },
{ 156248, 10, -4 },
{ 151452, 10, -4 },
{ 144112, 10, -4 },
{ 179689, 10, -4 },
{ 183683, 10, -4 },
{ 18465, 10, -4 },
{ 13993, 10, -4 },
{ 21535, 10, -4 },
{ 35682, 10, -4 },
{ 38222, 10, -4 },
{ 46614, 10, -4 },
{ 5763, 10, -3 },
{ 56586, 10, -4 },
{ 4788, 10, -3 },
{ 121442, 10, -4 },
{ 57406, 10, -4 },
{ 57406, 10, -4 },
{ 100709, 10, -4 },
{ 106837, 10, -4 },
{ 113108, 10, -4 },
{ 65741, 10, -4 },
{ 72012, 10, -4 },
{ 7814, 10, -3 }
},
y {
{ 29452, 10, -4 },
{ 29238, 10, -4 },
{ 4508, 10, -4 },
{ 22542, 10, -4 },
{ -18738, 10, -4 },
{ 3313, 10, -4 },
{ 10689, 10, -4 },
{ 49, 10, -3 },
{ 41372, 10, -4 },
{ -33636, 10, -4 },
{ 3514, 10, -4 },
{ -951, 10, -3 },
{ -951, 10, -3 },
{ -44755, 10, -4 },
{ -44997, 10, -4 },
{ 21943, 10, -4 },
{ 39746, 10, -4 },
{ -3978, 10, -4 },
{ 31376, 10, -4 },
{ 10889, 10, -4 },
{ 15589, 10, -4 },
{ -21014, 10, -4 },
{ 25565, 10, -4 },
{ -931, 10, -3 },
{ -931, 10, -3 },
{ -24755, 10, -4 },
{ 13342, 10, -4 },
{ 39862, 10, -4 },
{ 15546, 10, -4 },
{ 49359, 10, -4 },
{ 25444, 10, -4 },
{ 2939, 10, -3 },
{ 55101, 10, -4 },
{ 49172, 10, -4 },
{ 21828, 10, -4 },
{ 20578, 10, -4 },
{ 31029, 10, -4 },
{ 22578, 10, -4 },
{ 4624, 10, -4 },
{ 3126, 10, -3 },
{ 28473, 10, -4 },
{ 2121, 10, -3 },
{ -3862, 10, -4 },
{ 27105, 10, -4 },
{ 37736, 10, -4 },
{ 11947, 10, -4 },
{ 29104, 10, -4 },
{ 40093, 10, -4 },
{ 579, 10, -3 },
{ -421, 10, -3 },
{ 5589, 10, -4 },
{ 69, 10, -3 },
{ -12695, 10, -4 },
{ -18538, 10, -4 },
{ -13862, 10, -4 },
{ 22774, 10, -4 },
{ -9109, 10, -4 },
{ 579, 10, -3 },
{ 18412, 10, -4 },
{ 35194, 10, -4 },
{ -9722, 10, -4 },
{ 16993, 10, -4 },
{ -23637, 10, -4 },
{ 8413, 10, -4 },
{ -293, 10, -3 },
{ -30643, 10, -4 },
{ 15688, 10, -4 },
{ -12839, 10, -4 },
{ 66, 10, -4 },
{ -17581, 10, -4 },
{ 23088, 10, -4 },
{ 6854, 10, -4 },
{ 24855, 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 },
{ 653, 10, -3 },
{ 40859, 10, -4 },
{ 9389, 10, -4 },
{ 15626, 10, -4 },
{ 54768, 10, -4 },
{ 46914, 10, -4 },
{ 24227, 10, -4 },
{ 31362, 10, -4 },
{ 34791, 10, -4 },
{ 32986, 10, -4 },
{ 59662, 10, -4 },
{ 59758, 10, -4 },
{ 46597, 10, -4 },
{ 5451, 10, -3 },
{ 19314, 10, -4 },
{ 16689, 10, -4 },
{ 29321, 10, -4 },
{ 26952, 10, -4 },
{ 7172, 10, -4 },
{ 18027, 10, -4 },
{ -3791, 10, -4 },
{ 2337, 10, -4 },
{ 33246, 10, -4 },
{ 26257, 10, -4 },
{ 20963, 10, -4 },
{ 35399, 10, -4 },
{ 43479, 10, -4 },
{ 40072, 10, -4 },
{ 961, 10, -3 },
{ 6204, 10, -4 },
{ 14283, 10, -4 },
{ 25299, 10, -4 },
{ 33999, 10, -4 },
{ 3291, 10, -3 },
{ 43131, 10, -4 },
{ 45498, 10, -4 },
{ -10409, 10, -4 },
{ -2348, 10, -4 },
{ -9658, 10, -4 },
{ -181, 10, -2 },
{ -15733, 10, -4 },
{ -13658, 10, -4 },
{ 25936, 10, -4 },
{ 1744, 10, -3 },
{ 19612, 10, -4 },
{ -11034, 10, -4 },
{ 9931, 10, -4 },
{ 23941, 10, -4 },
{ -8841, 10, -4 },
{ 13601, 10, -4 },
{ -311, 10, -3 },
{ -12347, 10, -4 },
{ -7805, 10, -4 },
{ 901, 10, -4 },
{ 1945, 10, -4 },
{ -32316, 10, -4 },
{ -36612, 10, -4 },
{ -28969, 10, -4 },
{ 14808, 10, -4 },
{ 21826, 10, -4 },
{ 16569, 10, -4 },
{ -6948, 10, -4 },
{ -14771, 10, -4 },
{ -1873, 10, -3 },
{ -1206, 10, -4 },
{ 6134, 10, -4 },
{ 1338, 10, -4 },
{ -23718, 10, -4 },
{ -1375, 10, -3 },
{ 29095, 10, -4 },
{ 21553, 10, -4 },
{ 17082, 10, -4 },
{ 978, 10, -3 },
{ 1388, 10, -4 },
{ 3928, 10, -4 },
{ 21024, 10, -4 },
{ 2973, 10, -3 },
{ 28686, 10, -4 },
{ -26426, 10, -4 },
{ -26426, 10, -4 },
{ -43084, 10, -4 },
{ -5503, 10, -3 },
{ -61301, 10, -4 },
{ -55173, 10, -4 },
{ -55173, 10, -4 },
{ -61301, 10, -4 },
{ -5503, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wavy,
wavy,
wavy,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
26,
26,
27,
28,
36,
38,
50,
52,
54,
57,
58,
59,
76,
76,
77,
77,
79,
80,
81,
82,
83,
84,
85
},
aid2 {
80,
81,
78,
79,
90,
91,
41,
42,
24,
25,
61,
65,
67,
62,
78,
82,
79,
83,
81,
84,
85,
86,
87,
86,
87
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 297, 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 17
},
{
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 4
},
{
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 8
},
{
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 '00000371F07FFC00000000000000000000000000000162C000003040
80000000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C048208002422
00088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BAC9308E40000140000A10008000028000
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 "N1-[(7R,10S,16S)-3,10-diisopropyl-7,11,14-trimethyl-12-met
hylene-2,5,9,15-tetraoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]
-N9-[(7R,10S,16R)-3,10-diisopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-ox
a-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-phenoxazi
ne-1,9-dicarboxamide"
},
{
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 "4,6-dimethyl-3-oxo-N1-[(7R,10S,16S)-7,11,14-trimethyl-12-m
ethylene-2,5,9,15-tetraoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo
[14.3.0]nonadecan-6-yl]-N9-[(7R,10S,16R)-7,11,14-trimethyl-2,5,9,12,15-pentaox
o-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]ph
enoxazine-1,9-dicarboxamide"
},
{
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 "4,6-dimethyl-3-oxo-1-N-[(7R,10S,16
S)-7,11,14-trimethyl-12-methylidene-2,5,9,15-tetraoxo-3,10-di(propan-2-yl)
-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(7R,
10S,16R)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2
-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dica
rboxamide"
},
{
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 "4,6-dimethyl-3-oxo-1-N-[(7R,10S,16S)-7,11,14-trimethyl-12-
methylidene-2,5,9,15-tetraoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicy
clo[14.3.0]nonadecan-6-yl]-9-N-[(7R,10S,16R)-7,11,14-trimethyl-2,5,9,12,15-pen
taoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-y
l]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 "4,6-dimethyl-3-oxidanylidene-N1-[(7R,10S,16S)-7,11,14-trim
ethyl-12-methylidene-2,5,9,15-tetrakis(oxidanylidene)-3,10-di(propan-2-yl)-8-o
xa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N9-[(7R,10S,16R)-7,11,14-tr
imethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,
14-tetrazabicyclo[14.3.0]nonadecan-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 "N
'-[(7R,10S,16R)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa
-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N-[(7R,10S,16S)-3,10-diisopro
pyl-2,5,9,15-tetraketo-7,11,14-trimethyl-12-methylene-8-oxa-1,4,11,14-tetrazab
icyclo[14.3.0]nonadecan-6-yl]-3-keto-4,6-dimethyl-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/C63H87N11O15/c1-29(2)44-60(83)73-24-18-20-40(73)5
8(81)69(14)27-34(10)71(16)50(31(5)6)62(85)87-37(13)47(57(80)66-44)68-55(78)39-
26-42(75)35(11)53-49(39)64-48-38(23-22-33(9)52(48)89-53)54(77)67-46-36(12)88-6
3(86)51(32(7)8)72(17)43(76)28-70(15)59(82)41-21-19-25-74(41)61(84)45(30(3)4)65
-56(46)79/h22-23,26,29-32,36-37,40-41,44-47,50-51H,10,18-21,24-25,27-28H2,1-9,
11-17H3,(H,65,79)(H,66,80)(H,67,77)(H,68,78)/t36-,37-,40+,41-,44?,45?,46?,47?,
50+,51+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GZOAYAMRSGYPCC-HBLUXQIUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "1237.63831111"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C63H87N11O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1238.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)
C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=C)C
N(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)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 "C[C@@H]1C(C(=O)NC(C(=O)N2CCC[C@@H]2C(=O)N(CC(=O)N([C@H](C(
=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C=C(C5=N4)C(=O)NC6[C@H
](OC(=O)[C@@H](N(C(=C)CN(C(=O)[C@@H]7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C"
},
{
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 { 312, 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 "1237.63831111"
}
},
count {
heavy-atom 89,
atom-chiral 10,
atom-chiral-def 6,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}