PC-Compounds ::= {
{
id {
id cid 57910474
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
12,
13,
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,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
39,
40,
40,
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,
52,
53,
53,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
58,
58,
59,
59,
59,
60,
60,
60,
63,
63,
63,
64,
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 {
37,
39,
41,
42,
57,
65,
58,
66,
51,
52,
61,
62,
65,
66,
82,
83,
75,
76,
87,
29,
34,
37,
30,
36,
39,
41,
49,
55,
42,
50,
56,
38,
51,
109,
40,
52,
110,
59,
61,
69,
60,
62,
70,
53,
75,
141,
54,
76,
142,
79,
80,
81,
169,
170,
31,
41,
91,
32,
42,
92,
33,
93,
94,
35,
95,
96,
34,
97,
98,
99,
100,
36,
101,
102,
103,
104,
38,
43,
105,
40,
44,
106,
45,
46,
107,
47,
48,
108,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
61,
123,
124,
62,
125,
126,
53,
54,
57,
127,
58,
128,
129,
130,
131,
132,
133,
134,
67,
135,
68,
136,
63,
65,
137,
64,
66,
138,
71,
72,
139,
73,
74,
140,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
77,
78,
79,
81,
80,
84,
82,
83,
87,
85,
86,
88,
167,
87,
89,
88,
90,
168,
171,
172,
173,
174,
175,
176
},
order {
double,
double,
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,
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,
double,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 17,
top 31,
bottom 41,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 18,
top 32,
bottom 42,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 21,
top 37,
bottom 43,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 22,
top 39,
bottom 44,
below 106,
parity any,
type tetrahedral
},
tetrahedral {
center 53,
above 25,
top 51,
bottom 57,
below 127,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 26,
top 52,
bottom 58,
below 128,
parity any,
type tetrahedral
},
tetrahedral {
center 57,
above 5,
top 53,
bottom 67,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 6,
top 54,
bottom 68,
below 136,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 23,
top 63,
bottom 65,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 24,
top 64,
bottom 66,
below 138,
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 {
{ 165909, 10, -4 },
{ 61167, 10, -4 },
{ 141133, 10, -4 },
{ 54496, 10, -4 },
{ 125841, 10, -4 },
{ 63279, 10, -4 },
{ 161507, 10, -4 },
{ 8353, 10, -3 },
{ 104329, 10, -4 },
{ 2, 10, 0 },
{ 108522, 10, -4 },
{ 54446, 10, -4 },
{ 118217, 10, -4 },
{ 126984, 10, -4 },
{ 92131, 10, -4 },
{ 153518, 10, -4 },
{ 150932, 10, -4 },
{ 44698, 10, -4 },
{ 126034, 10, -4 },
{ 39397, 10, -4 },
{ 152674, 10, -4 },
{ 6621, 10, -3 },
{ 109856, 10, -4 },
{ 36271, 10, -4 },
{ 144303, 10, -4 },
{ 83298, 10, -4 },
{ 118217, 10, -4 },
{ 153518, 10, -4 },
{ 140933, 10, -4 },
{ 39598, 10, -4 },
{ 137776, 10, -4 },
{ 29904, 10, -4 },
{ 145755, 10, -4 },
{ 15387, 10, -3 },
{ 28988, 10, -4 },
{ 38112, 10, -4 },
{ 156032, 10, -4 },
{ 159663, 10, -4 },
{ 54697, 10, -4 },
{ 63734, 10, -4 },
{ 136033, 10, -4 },
{ 44497, 10, -4 },
{ 169598, 10, -4 },
{ 69872, 10, -4 },
{ 173579, 10, -4 },
{ 175551, 10, -4 },
{ 79778, 10, -4 },
{ 66103, 10, -4 },
{ 120934, 10, -4 },
{ 29398, 10, -4 },
{ 152789, 10, -4 },
{ 74812, 10, -4 },
{ 144187, 10, -4 },
{ 74696, 10, -4 },
{ 121134, 10, -4 },
{ 44297, 10, -4 },
{ 13547, 10, -3 },
{ 65979, 10, -4 },
{ 117008, 10, -4 },
{ 4596, 10, -3 },
{ 112332, 10, -4 },
{ 29282, 10, -4 },
{ 126993, 10, -4 },
{ 5068, 10, -3 },
{ 117124, 10, -4 },
{ 54562, 10, -4 },
{ 136661, 10, -4 },
{ 58116, 10, -4 },
{ 100227, 10, -4 },
{ 33572, 10, -4 },
{ 12927, 10, -3 },
{ 134287, 10, -4 },
{ 5735, 10, -3 },
{ 48628, 10, -4 },
{ 135701, 10, -4 },
{ 92016, 10, -4 },
{ 135817, 10, -4 },
{ 100618, 10, -4 },
{ 126877, 10, -4 },
{ 109557, 10, -4 },
{ 144878, 10, -4 },
{ 126877, 10, -4 },
{ 109557, 10, -4 },
{ 91557, 10, -4 },
{ 135817, 10, -4 },
{ 100618, 10, -4 },
{ 144878, 10, -4 },
{ 91557, 10, -4 },
{ 135701, 10, -4 },
{ 100733, 10, -4 },
{ 132471, 10, -4 },
{ 34514, 10, -4 },
{ 134622, 10, -4 },
{ 132136, 10, -4 },
{ 23705, 10, -4 },
{ 29173, 10, -4 },
{ 149849, 10, -4 },
{ 141555, 10, -4 },
{ 159567, 10, -4 },
{ 1569, 10, -2 },
{ 27139, 10, -4 },
{ 22909, 10, -4 },
{ 43163, 10, -4 },
{ 35067, 10, -4 },
{ 161739, 10, -4 },
{ 69804, 10, -4 },
{ 175757, 10, -4 },
{ 73677, 10, -4 },
{ 146919, 10, -4 },
{ 61248, 10, -4 },
{ 167892, 10, -4 },
{ 176047, 10, -4 },
{ 179266, 10, -4 },
{ 180533, 10, -4 },
{ 179242, 10, -4 },
{ 17057, 10, -3 },
{ 78929, 10, -4 },
{ 85919, 10, -4 },
{ 80626, 10, -4 },
{ 71846, 10, -4 },
{ 63767, 10, -4 },
{ 6036, 10, -3 },
{ 126267, 10, -4 },
{ 117772, 10, -4 },
{ 2947, 10, -3 },
{ 23199, 10, -4 },
{ 149592, 10, -4 },
{ 80101, 10, -4 },
{ 115729, 10, -4 },
{ 118097, 10, -4 },
{ 126539, 10, -4 },
{ 38892, 10, -4 },
{ 47335, 10, -4 },
{ 49702, 10, -4 },
{ 130762, 10, -4 },
{ 60085, 10, -4 },
{ 119188, 10, -4 },
{ 42135, 10, -4 },
{ 124554, 10, -4 },
{ 56212, 10, -4 },
{ 149708, 10, -4 },
{ 83226, 10, -4 },
{ 142816, 10, -4 },
{ 137399, 10, -4 },
{ 130505, 10, -4 },
{ 61947, 10, -4 },
{ 53241, 10, -4 },
{ 54285, 10, -4 },
{ 98553, 10, -4 },
{ 94257, 10, -4 },
{ 101901, 10, -4 },
{ 27602, 10, -4 },
{ 31898, 10, -4 },
{ 39541, 10, -4 },
{ 123233, 10, -4 },
{ 130682, 10, -4 },
{ 135307, 10, -4 },
{ 138528, 10, -4 },
{ 13881, 10, -3 },
{ 130046, 10, -4 },
{ 5273, 10, -3 },
{ 61485, 10, -4 },
{ 61969, 10, -4 },
{ 54696, 10, -4 },
{ 47356, 10, -4 },
{ 4256, 10, -3 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 1589, 10, -2 },
{ 153495, 10, -4 },
{ 129502, 10, -4 },
{ 13563, 10, -3 },
{ 141901, 10, -4 },
{ 94534, 10, -4 },
{ 100805, 10, -4 },
{ 106933, 10, -4 }
},
y {
{ 29722, 10, -4 },
{ 14528, 10, -4 },
{ 22452, 10, -4 },
{ -10416, 10, -4 },
{ 2864, 10, -4 },
{ -33662, 10, -4 },
{ 865, 10, -4 },
{ -4235, 10, -4 },
{ 40436, 10, -4 },
{ -32506, 10, -4 },
{ 2664, 10, -4 },
{ -48561, 10, -4 },
{ -44781, 10, -4 },
{ -9535, 10, -4 },
{ -9335, 10, -4 },
{ -45022, 10, -4 },
{ 39887, 10, -4 },
{ 7019, 10, -4 },
{ 30938, 10, -4 },
{ -18902, 10, -4 },
{ 15764, 10, -4 },
{ -4035, 10, -4 },
{ 24752, 10, -4 },
{ -35938, 10, -4 },
{ -9335, 10, -4 },
{ -24234, 10, -4 },
{ -24781, 10, -4 },
{ -24539, 10, -4 },
{ 39772, 10, -4 },
{ -1583, 10, -4 },
{ 49198, 10, -4 },
{ 621, 10, -4 },
{ 55127, 10, -4 },
{ 49384, 10, -4 },
{ 1052, 10, -3 },
{ 14466, 10, -4 },
{ 31285, 10, -4 },
{ 22916, 10, -4 },
{ 6903, 10, -4 },
{ 5654, 10, -4 },
{ 31054, 10, -4 },
{ -103, 10, -2 },
{ 21777, 10, -4 },
{ 13549, 10, -4 },
{ 12604, 10, -4 },
{ 29812, 10, -4 },
{ 1218, 10, -3 },
{ 22811, 10, -4 },
{ 3954, 10, -3 },
{ -18786, 10, -4 },
{ 5764, 10, -4 },
{ -9135, 10, -4 },
{ 664, 10, -4 },
{ -19134, 10, -4 },
{ 22221, 10, -4 },
{ -2762, 10, -3 },
{ 5564, 10, -4 },
{ -24034, 10, -4 },
{ 17763, 10, -4 },
{ -33462, 10, -4 },
{ 3444, 10, -3 },
{ -28786, 10, -4 },
{ 18315, 10, -4 },
{ -24646, 10, -4 },
{ 7764, 10, -4 },
{ -38562, 10, -4 },
{ 15493, 10, -4 },
{ -17854, 10, -4 },
{ 22052, 10, -4 },
{ -45567, 10, -4 },
{ 8577, 10, -4 },
{ 25156, 10, -4 },
{ -32096, 10, -4 },
{ -14858, 10, -4 },
{ -14435, 10, -4 },
{ -19334, 10, -4 },
{ -24434, 10, -4 },
{ -24434, 10, -4 },
{ -29781, 10, -4 },
{ -29781, 10, -4 },
{ -29572, 10, -4 },
{ -39781, 10, -4 },
{ -39781, 10, -4 },
{ -29572, 10, -4 },
{ -45127, 10, -4 },
{ -45127, 10, -4 },
{ -39989, 10, -4 },
{ -39989, 10, -4 },
{ -55127, 10, -4 },
{ -55127, 10, -4 },
{ 40573, 10, -4 },
{ -8395, 10, -4 },
{ 54536, 10, -4 },
{ 46622, 10, -4 },
{ 702, 10, -4 },
{ -5535, 10, -4 },
{ 59783, 10, -4 },
{ 59687, 10, -4 },
{ 46939, 10, -4 },
{ 54793, 10, -4 },
{ 16438, 10, -4 },
{ 9303, 10, -4 },
{ 18062, 10, -4 },
{ 19866, 10, -4 },
{ 17074, 10, -4 },
{ 439, 10, -3 },
{ 21071, 10, -4 },
{ 18443, 10, -4 },
{ 1807, 10, -3 },
{ -7752, 10, -4 },
{ 10136, 10, -4 },
{ 6917, 10, -4 },
{ 15073, 10, -4 },
{ 26121, 10, -4 },
{ 34794, 10, -4 },
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{ -55198, 10, -4 },
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{ -55055, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wavy,
wavy,
wavy,
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
27,
27,
29,
30,
38,
40,
53,
54,
57,
58,
59,
60,
77,
77,
78,
78,
80,
81,
82,
83,
84,
85,
86
},
aid2 {
82,
83,
79,
80,
91,
92,
43,
44,
25,
26,
67,
68,
63,
64,
79,
81,
80,
84,
83,
87,
85,
86,
88,
87,
88
}
}
}
}
}
},
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 { 303, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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source "Xemistry GmbH",
release "2021.05.07"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
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",
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE00000000000000000000000000000162C000003040
80000000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C048208002420
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 "2-amino-N1,N9-bis[(7R,10S,16S)-3,10-diisopropyl-7,11,14-tr
imethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-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",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[(7R,10S,16S)-7,11,14-
trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabic
yclo[14.3.0]nonadecan-6-yl]phenoxazine-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 "2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(7
R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(pr
opan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-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-4,6-dimethyl-3-oxo-1-N,9-N-bis[(7R,10S,16S)-7,11,1
4-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazab
icyclo[14.3.0]nonadecan-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-4,6-dimethyl-3-oxidanylidene-N1,N9-bis[(7R,10S,16
S)-7,11,14-trimethyl-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-dicarboxa
mide"
},
{
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,N
'-bis[(7R,10S,16S)-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]-3-keto-4,6-dimethyl-phenox
azine-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/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)5
7(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-
22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)8
9-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4
)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,
65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42?,43?,44?,45?,48+,49+/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RJURFGZVJUQBHK-HMQCBHQZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "1254.62847470"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C62H86N12O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1255.4"
},
{
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(=O)
CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)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(=O)CN(C(=O)[C@@H]7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
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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 "1254.62847470"
}
},
count {
heavy-atom 90,
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
}
}
}