PC-Compounds ::= {
{
id {
id cid 56681777
},
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,
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,
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,
7,
8,
9,
10,
11,
12,
13,
14,
15,
15,
16,
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,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
39,
39,
41,
41,
41,
42,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
54,
56,
56,
56,
57,
57,
57,
59,
59,
59,
60,
60,
60,
61,
61,
61,
63,
63,
64,
64,
64,
66,
66,
66,
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,
87,
87,
88,
89,
89,
89,
90,
90,
90
},
aid2 {
38,
40,
42,
43,
45,
139,
53,
65,
63,
67,
49,
55,
58,
62,
65,
67,
75,
82,
83,
76,
86,
30,
33,
38,
34,
37,
42,
40,
48,
52,
39,
49,
108,
43,
51,
56,
44,
58,
118,
54,
55,
68,
60,
62,
72,
50,
75,
138,
57,
76,
146,
79,
80,
81,
167,
168,
31,
40,
91,
32,
92,
93,
33,
94,
95,
96,
97,
35,
43,
98,
36,
99,
100,
37,
101,
102,
103,
104,
39,
41,
105,
46,
47,
106,
44,
45,
107,
59,
109,
110,
111,
112,
113,
114,
115,
55,
116,
117,
50,
53,
119,
62,
120,
121,
122,
123,
124,
66,
125,
61,
65,
126,
127,
128,
129,
58,
63,
130,
131,
132,
133,
64,
67,
134,
69,
70,
135,
71,
136,
73,
74,
137,
140,
141,
142,
143,
144,
145,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
77,
78,
79,
81,
80,
85,
82,
83,
86,
84,
87,
86,
89,
88,
165,
88,
90,
166,
169,
170,
171,
172,
173,
174
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
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,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 18,
top 31,
bottom 40,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 19,
top 43,
bottom 35,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 21,
top 41,
bottom 38,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 23,
top 42,
bottom 45,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 5,
top 59,
bottom 44,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 26,
top 49,
bottom 53,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 6,
top 66,
bottom 50,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 24,
top 65,
bottom 61,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 27,
top 63,
bottom 58,
below 130,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 25,
top 64,
bottom 67,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 7,
top 57,
bottom 71,
below 136,
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
},
conformers {
{
x {
{ 115755, 10, -4 },
{ 140692, 10, -4 },
{ 32618, 10, -4 },
{ 50885, 10, -4 },
{ 43957, 10, -4 },
{ 156432, 10, -4 },
{ 75409, 10, -4 },
{ 120823, 10, -4 },
{ 17707, 10, -3 },
{ 60049, 10, -4 },
{ 52768, 10, -4 },
{ 173752, 10, -4 },
{ 83894, 10, -4 },
{ 120938, 10, -4 },
{ 112172, 10, -4 },
{ 86086, 10, -4 },
{ 147473, 10, -4 },
{ 130492, 10, -4 },
{ 30886, 10, -4 },
{ 155591, 10, -4 },
{ 129309, 10, -4 },
{ 50685, 10, -4 },
{ 51216, 10, -4 },
{ 171908, 10, -4 },
{ 63876, 10, -4 },
{ 138258, 10, -4 },
{ 77253, 10, -4 },
{ 112172, 10, -4 },
{ 147473, 10, -4 },
{ 140492, 10, -4 },
{ 143429, 10, -4 },
{ 135315, 10, -4 },
{ 127336, 10, -4 },
{ 35786, 10, -4 },
{ 2903, 10, -3 },
{ 2, 10, 0 },
{ 21145, 10, -4 },
{ 125593, 10, -4 },
{ 122157, 10, -4 },
{ 145591, 10, -4 },
{ 112251, 10, -4 },
{ 35986, 10, -4 },
{ 45786, 10, -4 },
{ 41587, 10, -4 },
{ 37819, 10, -4 },
{ 108482, 10, -4 },
{ 106113, 10, -4 },
{ 16049, 10, -3 },
{ 129425, 10, -4 },
{ 138142, 10, -4 },
{ 45586, 10, -4 },
{ 160691, 10, -4 },
{ 146744, 10, -4 },
{ 164919, 10, -4 },
{ 169208, 10, -4 },
{ 60685, 10, -4 },
{ 68535, 10, -4 },
{ 59934, 10, -4 },
{ 27913, 10, -4 },
{ 66576, 10, -4 },
{ 154924, 10, -4 },
{ 54188, 10, -4 },
{ 6842, 10, -3 },
{ 61301, 10, -4 },
{ 165034, 10, -4 },
{ 145324, 10, -4 },
{ 75294, 10, -4 },
{ 181596, 10, -4 },
{ 158041, 10, -4 },
{ 147473, 10, -4 },
{ 59137, 10, -4 },
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{ 68751, 10, -4 },
{ 51799, 10, -4 },
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{ 8597, 10, -3 },
{ 129771, 10, -4 },
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{ 120832, 10, -4 },
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{ 129656, 10, -4 },
{ 94688, 10, -4 },
{ 148933, 10, -4 },
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{ 146459, 10, -4 },
{ 139409, 10, -4 },
{ 131115, 10, -4 },
{ 124182, 10, -4 },
{ 121696, 10, -4 },
{ 39143, 10, -4 },
{ 25861, 10, -4 },
{ 33996, 10, -4 },
{ 1395, 10, -3 },
{ 18014, 10, -4 },
{ 20556, 10, -4 },
{ 14945, 10, -4 },
{ 120216, 10, -4 },
{ 106109, 10, -4 },
{ 47249, 10, -4 },
{ 135009, 10, -4 },
{ 35483, 10, -4 },
{ 102739, 10, -4 },
{ 106146, 10, -4 },
{ 114225, 10, -4 },
{ 111008, 10, -4 },
{ 102308, 10, -4 },
{ 101218, 10, -4 },
{ 163528, 10, -4 },
{ 155085, 10, -4 },
{ 51954, 10, -4 },
{ 143547, 10, -4 },
{ 40252, 10, -4 },
{ 42424, 10, -4 },
{ 155357, 10, -4 },
{ 163853, 10, -4 },
{ 166024, 10, -4 },
{ 151358, 10, -4 },
{ 162605, 10, -4 },
{ 60613, 10, -4 },
{ 66884, 10, -4 },
{ 60757, 10, -4 },
{ 73868, 10, -4 },
{ 28761, 10, -4 },
{ 21771, 10, -4 },
{ 27065, 10, -4 },
{ 60438, 10, -4 },
{ 149734, 10, -4 },
{ 6714, 10, -3 },
{ 57469, 10, -4 },
{ 143663, 10, -4 },
{ 50098, 10, -4 },
{ 151461, 10, -4 },
{ 144444, 10, -4 },
{ 139187, 10, -4 },
{ 180061, 10, -4 },
{ 187603, 10, -4 },
{ 183131, 10, -4 },
{ 7192, 10, -3 },
{ 15215, 10, -3 },
{ 159974, 10, -4 },
{ 163932, 10, -4 },
{ 151609, 10, -4 },
{ 142854, 10, -4 },
{ 143338, 10, -4 },
{ 56831, 10, -4 },
{ 53382, 10, -4 },
{ 61443, 10, -4 },
{ 6643, 10, -3 },
{ 75198, 10, -4 },
{ 75299, 10, -4 },
{ 72886, 10, -4 },
{ 7337, 10, -3 },
{ 64615, 10, -4 },
{ 53732, 10, -4 },
{ 45908, 10, -4 },
{ 49866, 10, -4 },
{ 80154, 10, -4 },
{ 80154, 10, -4 },
{ 152854, 10, -4 },
{ 147449, 10, -4 },
{ 123456, 10, -4 },
{ 129584, 10, -4 },
{ 135855, 10, -4 },
{ 88488, 10, -4 },
{ 94759, 10, -4 },
{ 100887, 10, -4 }
},
y {
{ 43268, 10, -4 },
{ 36573, 10, -4 },
{ -9963, 10, -4 },
{ -28212, 10, -4 },
{ 498, 10, -3 },
{ 17344, 10, -4 },
{ -32229, 10, -4 },
{ 1452, 10, -3 },
{ 55403, 10, -4 },
{ 22, 10, -4 },
{ -69132, 10, -4 },
{ 17544, 10, -4 },
{ -47328, 10, -4 },
{ 4521, 10, -4 },
{ -30725, 10, -4 },
{ 4721, 10, -4 },
{ -30966, 10, -4 },
{ 53777, 10, -4 },
{ -2798, 10, -3 },
{ 45406, 10, -4 },
{ 29619, 10, -4 },
{ -45531, 10, -4 },
{ -14876, 10, -4 },
{ 39595, 10, -4 },
{ -56757, 10, -4 },
{ 4721, 10, -4 },
{ -10178, 10, -4 },
{ -10725, 10, -4 },
{ -10483, 10, -4 },
{ 53892, 10, -4 },
{ 63389, 10, -4 },
{ 69132, 10, -4 },
{ 63203, 10, -4 },
{ -36698, 10, -4 },
{ -4399, 10, -3 },
{ -39834, 10, -4 },
{ -2996, 10, -3 },
{ 45059, 10, -4 },
{ 36608, 10, -4 },
{ 4529, 10, -3 },
{ 3524, 10, -3 },
{ -19378, 10, -4 },
{ -36814, 10, -4 },
{ -12176, 10, -4 },
{ -2914, 10, -4 },
{ 25977, 10, -4 },
{ 43135, 10, -4 },
{ 54124, 10, -4 },
{ 1962, 10, -3 },
{ 1472, 10, -3 },
{ -54133, 10, -4 },
{ 36804, 10, -4 },
{ 1982, 10, -3 },
{ 32443, 10, -4 },
{ 49224, 10, -4 },
{ -45647, 10, -4 },
{ -15077, 10, -4 },
{ -9978, 10, -4 },
{ -1546, 10, -4 },
{ -47128, 10, -4 },
{ 32764, 10, -4 },
{ -59233, 10, -4 },
{ -25077, 10, -4 },
{ -38632, 10, -4 },
{ 22444, 10, -4 },
{ 29719, 10, -4 },
{ -42228, 10, -4 },
{ 37119, 10, -4 },
{ 23262, 10, -4 },
{ 39434, 10, -4 },
{ -28796, 10, -4 },
{ -63909, 10, -4 },
{ -31962, 10, -4 },
{ -35514, 10, -4 },
{ -379, 10, -4 },
{ -5278, 10, -4 },
{ -10378, 10, -4 },
{ -10378, 10, -4 },
{ -15725, 10, -4 },
{ -15725, 10, -4 },
{ -15516, 10, -4 },
{ -25725, 10, -4 },
{ -25725, 10, -4 },
{ -31071, 10, -4 },
{ -15516, 10, -4 },
{ -25933, 10, -4 },
{ -31071, 10, -4 },
{ -25933, 10, -4 },
{ -41071, 10, -4 },
{ -41071, 10, -4 },
{ 5489, 10, -3 },
{ 60944, 10, -4 },
{ 68798, 10, -4 },
{ 73788, 10, -4 },
{ 73692, 10, -4 },
{ 68541, 10, -4 },
{ 60627, 10, -4 },
{ -44507, 10, -4 },
{ -49319, 10, -4 },
{ -47702, 10, -4 },
{ -38477, 10, -4 },
{ -45708, 10, -4 },
{ -23788, 10, -4 },
{ -29897, 10, -4 },
{ 3072, 10, -3 },
{ 34392, 10, -4 },
{ -5836, 10, -4 },
{ 32058, 10, -4 },
{ 2828, 10, -4 },
{ 28314, 10, -4 },
{ 20234, 10, -4 },
{ 23641, 10, -4 },
{ 4694, 10, -3 },
{ 4803, 10, -3 },
{ 3933, 10, -3 },
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{ 11683, 10, -4 },
{ -50971, 10, -4 },
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{ 31471, 10, -4 },
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{ -18239, 10, -4 },
{ 4595, 10, -4 },
{ -698, 10, -4 },
{ -7688, 10, -4 },
{ -48, 10, -1 },
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{ 35856, 10, -4 },
{ 28839, 10, -4 },
{ 31112, 10, -4 },
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{ 43126, 10, -4 },
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{ 2133, 10, -3 },
{ 17372, 10, -4 },
{ 25195, 10, -4 },
{ 44053, 10, -4 },
{ 43569, 10, -4 },
{ 34815, 10, -4 },
{ -23041, 10, -4 },
{ -31102, 10, -4 },
{ -34552, 10, -4 },
{ -68242, 10, -4 },
{ -68343, 10, -4 },
{ -59576, 10, -4 },
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{ -27826, 10, -4 },
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{ -29623, 10, -4 },
{ -33581, 10, -4 },
{ -41405, 10, -4 },
{ -12396, 10, -4 },
{ -29054, 10, -4 },
{ -13562, 10, -4 },
{ -4283, 10, -4 },
{ -40999, 10, -4 },
{ -4727, 10, -3 },
{ -41142, 10, -4 },
{ -41142, 10, -4 },
{ -4727, 10, -3 },
{ -40999, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
28,
28,
30,
34,
39,
44,
45,
50,
53,
54,
57,
60,
63,
77,
77,
78,
78,
80,
81,
82,
83,
84,
85,
87
},
aid2 {
82,
83,
79,
80,
91,
98,
41,
107,
5,
26,
66,
61,
27,
64,
71,
79,
81,
80,
85,
83,
86,
84,
87,
86,
88,
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,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 19
},
{
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 6
},
{
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 '00000371F07FFE00000000000000000000000000000162C000003040
80000000000000810000001E00100800000D3CE1980632CE83C00600A803A5F25C048208002420
00088881AD4CD80E763E84F5BB9779A8E6F61198E9C7BAC9308E40000140000A10008000028000
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-[(3S,6R,7S,10R,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]-N9-[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-10-isopropyl-7,11,14-trime
thyl-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-N9-[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-7,1
1,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicy
clo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-N1-[(3S,6R,7S,10R,16S)-7,11,14-t
rimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicy
clo[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-9-N-[(3R,6S,7R,10S<
/I>,16R)-3-[(1S)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-p
entaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4
,6-dimethyl-3-oxo-1-N-[(3S,6R,7S,10R,16S
)-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-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-[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-7,
11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabic
yclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-1-N-[(3S,6R,7S,10R,16S)-7,11,14
-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabi
cyclo[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-N9-[(3R,6S,7R,10S,16
R)-7,11,14-trimethyl-3-[(1S)-1-oxidanylethyl]-2,5,9,12,15-pentakis(oxidanylide
ne)-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(
3S,6R,7S,10R,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-d
i(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazin
e-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-[(3S,6R,7S,10R,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]-N
'-[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethyl]-10-isopropyl-2,5,9,12,15-pentake
to-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-3-k
eto-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/C61H84N12O17/c1-26(2)41-58(84)72-22-16-18-35(72)5
6(82)68(12)24-37(75)71(15)48(28(5)6)61(87)89-33(11)44(54(80)64-41)67-53(79)39-
40(62)49(77)30(8)51-46(39)63-45-34(21-20-29(7)50(45)90-51)52(78)66-43-32(10)88
-60(86)47(27(3)4)70(14)38(76)25-69(13)57(83)36-19-17-23-73(36)59(85)42(31(9)74
)65-55(43)81/h20-21,26-28,31-33,35-36,41-44,47-48,74H,16-19,22-25,62H2,1-15H3,
(H,64,80)(H,65,81)(H,66,78)(H,67,79)/t31-,32+,33-,35-,36+,41-,42+,43-,44+,47-,
48+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VOAMZLQGCCAOOO-ZRYCIFJMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "1256.60773926"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C61H84N12O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1257.4"
},
{
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)O)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]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@@H]2C(=O)N(CC(=O)
N([C@H](C(=O)O1)C(C)C)C)C)[C@H](C)O)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=
N4)C(=O)N[C@@H]6[C@@H](OC(=O)[C@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@@H](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",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 376, 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 "1256.60773926"
}
},
count {
heavy-atom 90,
atom-chiral 11,
atom-chiral-def 11,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}