PC-Compounds ::= {
{
id {
id cid 56678441
},
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,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190
},
element {
o,
o,
o,
o,
o,
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,
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,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
13,
13,
14,
15,
16,
16,
17,
18,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
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,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
44,
44,
47,
48,
48,
49,
49,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
61,
62,
62,
62,
65,
65,
65,
67,
67,
67,
68,
68,
68,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
75,
75,
75,
77,
77,
77,
79,
79,
79,
80,
80,
80,
81,
82,
82,
82,
83,
83,
83,
84,
85,
85,
86,
86,
87,
88,
89,
90,
91,
92,
92,
93,
93,
95,
95,
96,
96,
96,
97,
97,
97,
98,
99,
99,
99,
100,
100,
100
},
aid2 {
43,
45,
46,
47,
49,
145,
50,
152,
59,
74,
69,
73,
55,
63,
64,
66,
76,
96,
73,
74,
78,
97,
76,
78,
81,
90,
91,
84,
94,
35,
39,
43,
38,
42,
47,
45,
51,
52,
44,
55,
58,
46,
53,
54,
48,
63,
127,
64,
65,
75,
66,
68,
149,
56,
81,
150,
62,
84,
156,
87,
88,
89,
183,
184,
36,
45,
101,
37,
102,
103,
39,
104,
105,
40,
46,
106,
107,
108,
41,
109,
110,
42,
111,
112,
113,
114,
44,
49,
115,
48,
50,
116,
57,
117,
61,
118,
60,
119,
120,
66,
121,
122,
64,
123,
124,
67,
125,
126,
56,
59,
128,
129,
130,
131,
132,
133,
134,
72,
135,
76,
136,
137,
138,
139,
140,
63,
69,
141,
70,
73,
142,
78,
143,
144,
71,
74,
146,
77,
147,
79,
80,
148,
82,
83,
151,
153,
154,
155,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
85,
169,
170,
171,
172,
173,
174,
86,
87,
89,
88,
93,
90,
91,
94,
92,
95,
94,
99,
98,
175,
98,
100,
176,
177,
178,
179,
180,
181,
182,
185,
186,
187,
188,
189,
190
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
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,
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 35,
above 23,
top 36,
bottom 45,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 24,
top 46,
bottom 40,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 26,
top 49,
bottom 43,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 28,
top 47,
bottom 50,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 44,
bottom 57,
below 117,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 6,
top 61,
bottom 48,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 31,
top 55,
bottom 59,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 7,
top 72,
bottom 56,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 32,
top 69,
bottom 63,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 29,
top 70,
bottom 73,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 30,
top 74,
bottom 71,
below 146,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 8,
top 62,
bottom 77,
below 147,
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,
177,
178,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190
},
conformers {
{
x {
{ 139759, 10, -4 },
{ 158186, 10, -4 },
{ 7972, 10, -3 },
{ 92402, 10, -4 },
{ 137646, 10, -4 },
{ 97558, 10, -4 },
{ 186795, 10, -4 },
{ 8782, 10, -3 },
{ 151925, 10, -4 },
{ 107976, 10, -4 },
{ 49066, 10, -4 },
{ 1967, 10, -2 },
{ 201653, 10, -4 },
{ 75432, 10, -4 },
{ 182119, 10, -4 },
{ 29689, 10, -4 },
{ 184872, 10, -4 },
{ 33978, 10, -4 },
{ 151301, 10, -4 },
{ 142534, 10, -4 },
{ 116449, 10, -4 },
{ 177836, 10, -4 },
{ 151033, 10, -4 },
{ 74321, 10, -4 },
{ 177443, 10, -4 },
{ 157088, 10, -4 },
{ 63044, 10, -4 },
{ 9163, 10, -3 },
{ 61454, 10, -4 },
{ 201376, 10, -4 },
{ 16862, 10, -3 },
{ 107615, 10, -4 },
{ 142534, 10, -4 },
{ 177836, 10, -4 },
{ 160662, 10, -4 },
{ 161042, 10, -4 },
{ 151718, 10, -4 },
{ 67332, 10, -4 },
{ 145545, 10, -4 },
{ 58435, 10, -4 },
{ 59885, 10, -4 },
{ 69683, 10, -4 },
{ 148557, 10, -4 },
{ 14837, 10, -3 },
{ 167814, 10, -4 },
{ 70032, 10, -4 },
{ 8401, 10, -3 },
{ 91514, 10, -4 },
{ 139082, 10, -4 },
{ 99222, 10, -4 },
{ 179919, 10, -4 },
{ 184595, 10, -4 },
{ 65743, 10, -4 },
{ 53355, 10, -4 },
{ 159787, 10, -4 },
{ 168505, 10, -4 },
{ 131229, 10, -4 },
{ 16495, 10, -3 },
{ 177107, 10, -4 },
{ 189548, 10, -4 },
{ 108594, 10, -4 },
{ 98898, 10, -4 },
{ 98782, 10, -4 },
{ 58754, 10, -4 },
{ 71142, 10, -4 },
{ 194224, 10, -4 },
{ 46366, 10, -4 },
{ 1989, 10, -2 },
{ 90296, 10, -4 },
{ 73842, 10, -4 },
{ 206052, 10, -4 },
{ 175687, 10, -4 },
{ 78131, 10, -4 },
{ 189271, 10, -4 },
{ 54465, 10, -4 },
{ 192024, 10, -4 },
{ 82293, 10, -4 },
{ 36677, 10, -4 },
{ 66854, 10, -4 },
{ 83531, 10, -4 },
{ 160018, 10, -4 },
{ 215681, 10, -4 },
{ 203576, 10, -4 },
{ 116333, 10, -4 },
{ 160134, 10, -4 },
{ 124935, 10, -4 },
{ 151195, 10, -4 },
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{ 169195, 10, -4 },
{ 151195, 10, -4 },
{ 133874, 10, -4 },
{ 160134, 10, -4 },
{ 115874, 10, -4 },
{ 169195, 10, -4 },
{ 124935, 10, -4 },
{ 204129, 10, -4 },
{ 2, 10, 0 },
{ 115874, 10, -4 },
{ 160018, 10, -4 },
{ 12505, 10, -3 },
{ 168558, 10, -4 },
{ 167178, 10, -4 },
{ 162568, 10, -4 },
{ 154467, 10, -4 },
{ 14648, 10, -3 },
{ 60782, 10, -4 },
{ 141116, 10, -4 },
{ 140764, 10, -4 },
{ 56268, 10, -4 },
{ 5243, 10, -3 },
{ 5369, 10, -3 },
{ 59487, 10, -4 },
{ 68001, 10, -4 },
{ 75441, 10, -4 },
{ 14796, 10, -3 },
{ 99225, 10, -4 },
{ 133323, 10, -4 },
{ 93412, 10, -4 },
{ 179308, 10, -4 },
{ 173737, 10, -4 },
{ 179558, 10, -4 },
{ 18728, 10, -3 },
{ 71332, 10, -4 },
{ 69358, 10, -4 },
{ 48235, 10, -4 },
{ 5591, 10, -3 },
{ 8593, 10, -3 },
{ 17391, 10, -3 },
{ 135068, 10, -4 },
{ 12636, 10, -3 },
{ 12739, 10, -3 },
{ 168781, 10, -4 },
{ 169825, 10, -4 },
{ 161119, 10, -4 },
{ 18172, 10, -3 },
{ 19016, 10, -3 },
{ 19573, 10, -3 },
{ 110757, 10, -4 },
{ 114404, 10, -4 },
{ 106431, 10, -4 },
{ 104232, 10, -4 },
{ 66809, 10, -4 },
{ 51485, 10, -4 },
{ 43811, 10, -4 },
{ 142515, 10, -4 },
{ 20487, 10, -3 },
{ 84448, 10, -4 },
{ 78175, 10, -4 },
{ 207346, 10, -4 },
{ 174025, 10, -4 },
{ 210487, 10, -4 },
{ 102337, 10, -4 },
{ 181824, 10, -4 },
{ 174806, 10, -4 },
{ 16955, 10, -3 },
{ 102282, 10, -4 },
{ 589, 10, -2 },
{ 50132, 10, -4 },
{ 5003, 10, -3 },
{ 78576, 10, -4 },
{ 77331, 10, -4 },
{ 8601, 10, -3 },
{ 71288, 10, -4 },
{ 6252, 10, -3 },
{ 62419, 10, -4 },
{ 85066, 10, -4 },
{ 89538, 10, -4 },
{ 81996, 10, -4 },
{ 217355, 10, -4 },
{ 221651, 10, -4 },
{ 214007, 10, -4 },
{ 197569, 10, -4 },
{ 202041, 10, -4 },
{ 209583, 10, -4 },
{ 110517, 10, -4 },
{ 210136, 10, -4 },
{ 205665, 10, -4 },
{ 198122, 10, -4 },
{ 18465, 10, -4 },
{ 13993, 10, -4 },
{ 21535, 10, -4 },
{ 110517, 10, -4 },
{ 183217, 10, -4 },
{ 177812, 10, -4 },
{ 153819, 10, -4 },
{ 159947, 10, -4 },
{ 166218, 10, -4 },
{ 118851, 10, -4 },
{ 125122, 10, -4 },
{ 13125, 10, -3 }
},
y {
{ 26387, 10, -4 },
{ 3384, 10, -3 },
{ -40632, 10, -4 },
{ -62852, 10, -4 },
{ 9089, 10, -4 },
{ -69755, 10, -4 },
{ 5886, 10, -4 },
{ -11747, 10, -4 },
{ 1983, 10, -4 },
{ -40468, 10, -4 },
{ -21653, 10, -4 },
{ 4464, 10, -3 },
{ 64017, 10, -4 },
{ -23853, 10, -4 },
{ 22563, 10, -4 },
{ -26606, 10, -4 },
{ 68306, 10, -4 },
{ -43386, 10, -4 },
{ -6937, 10, -4 },
{ -42183, 10, -4 },
{ -6737, 10, -4 },
{ -42424, 10, -4 },
{ 4083, 10, -3 },
{ -5989, 10, -3 },
{ 3924, 10, -3 },
{ 1779, 10, -3 },
{ -35958, 10, -4 },
{ -43523, 10, -4 },
{ -9547, 10, -4 },
{ 27962, 10, -4 },
{ -6737, 10, -4 },
{ -21636, 10, -4 },
{ -22183, 10, -4 },
{ -21941, 10, -4 },
{ 4353, 10, -3 },
{ 53463, 10, -4 },
{ 5691, 10, -3 },
{ -52738, 10, -4 },
{ 49118, 10, -4 },
{ -57171, 10, -4 },
{ -67006, 10, -4 },
{ -68683, 10, -4 },
{ 31141, 10, -4 },
{ 2269, 10, -3 },
{ 36541, 10, -4 },
{ -4311, 10, -3 },
{ -57414, 10, -4 },
{ -53523, 10, -4 },
{ 18985, 10, -4 },
{ -59894, 10, -4 },
{ 48929, 10, -4 },
{ 32252, 10, -4 },
{ -26329, 10, -4 },
{ -38433, 10, -4 },
{ 8162, 10, -4 },
{ 3262, 10, -4 },
{ 25176, 10, -4 },
{ 23969, 10, -4 },
{ 8362, 10, -4 },
{ 51629, 10, -4 },
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
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wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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35,
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48,
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50,
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59,
62,
65,
68,
69,
85,
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89,
90,
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},
aid2 {
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49,
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5,
6,
31,
72,
32,
70,
71,
77,
87,
89,
88,
93,
91,
94,
92,
95,
94,
98,
98
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
value ival 1
},
{
urn {
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value fval { 337, 10, 1 }
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{
urn {
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value ival 24
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{
urn {
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value ival 7
},
{
urn {
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datatype uint,
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value ival 16
},
{
urn {
label "Fingerprint",
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release "2021.05.07"
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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 "methyl
3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyeth
yl]-10-isopropyl-14-(3-methoxy-3-oxo-propyl)-7,11-dimethyl-2,5,9,12,15-pentaox
o-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl
-3-oxo-phenoxazine-1-carbonyl]amino]-3-(1-hydroxyethyl)-10-isopropyl-4,7-dimet
hyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl
]propanoate"
},
{
urn {
label "IUPAC Name",
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datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
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},
value sval "3-[(3S,6R,7S,10R,16S)-6-[[[2-amino-9-[[[(3R,6S,7R,10S,16R)
-3-[(1S)-1-hydroxyethyl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-
pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]a
mino]-oxomethyl]-4,6-dimethyl-3-oxo-1-phenoxazinyl]-oxomethyl]amino]-3-(1-hydr
oxyethyl)-4,7-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tet
razabicyclo[14.3.0]nonadecan-14-yl]propanoic acid methyl ester"
},
{
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 "methyl
3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyethy
l]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-y
l-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethyl
-3-oxophenoxazine-1-carbonyl]amino]-3-(1-hydroxyethyl)-4,7-dimethyl-2,5,9,12,1
5-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-y
l]propanoate"
},
{
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 "methyl
3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3-[(1S)-1-hydroxyeth
yl]-14-(3-methoxy-3-oxopropyl)-7,11-dimethyl-2,5,9,12,15-pentaoxo-10-propan-2-
yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]carbamoyl]-4,6-dimethy
l-3-oxophenoxazine-1-carbonyl]amino]-3-(1-hydroxyethyl)-4,7-dimethyl-2,5,9,12,
15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-
yl]propanoate"
},
{
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 "methyl
3-[(3S,6R,7S,10R,16S)-6-[[2-azanyl-9-[[(3R,6S,7R,10S,16R)-14-(3-methoxy-3-oxi
danylidene-propyl)-7,11-dimethyl-3-[(1S)-1-oxidanylethyl]-2,5,9,12,15-pentakis
(oxidanylidene)-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan
-6-yl]carbamoyl]-4,6-dimethyl-3-oxidanylidene-phenoxazin-1-yl]carbonylamino]-3
-(1-hydroxyethyl)-4,7-dimethyl-2,5,9,12,15-pentakis(oxidanylidene)-10-propan-2
-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-14-yl]propanoate"
},
{
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 "3-[(3S,6R,7S,10R,16S)-6-[[2-amino-9-[[(3R,6S,7R,10S,16R)-3
-[(1S)-1-hydroxyethyl]-10-isopropyl-2,5,9,12,15-pentaketo-14-(3-keto-3-methoxy
-propyl)-7,11-dimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]ca
rbamoyl]-3-keto-4,6-dimethyl-phenoxazine-1-carbonyl]amino]-3-(1-hydroxyethyl)-
10-isopropyl-2,5,9,12,15-pentaketo-4,7-dimethyl-8-oxa-1,4,11,14-tetrazabicyclo
[14.3.0]nonadecan-14-yl]propionic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C66H90N12O22/c1-29(2)46-65(94)98-36(10)49(62(91)7
4(12)53(34(8)80)64(93)78-24-16-18-39(78)60(89)75(27-40(81)68-46)25-21-42(83)96
-13)72-58(87)44-45(67)54(85)32(6)56-51(44)69-50-37(20-19-31(5)55(50)100-56)57(
86)71-48-35(9)99-66(95)52(30(3)4)73(11)41(82)28-76(26-22-43(84)97-14)61(90)38-
17-15-23-77(38)63(92)47(33(7)79)70-59(48)88/h19-20,29-30,33-36,38-39,46-49,52-
53,79-80H,15-18,21-28,67H2,1-14H3,(H,68,81)(H,70,88)(H,71,86)(H,72,87)/t33-,34
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},
{
urn {
label "InChIKey",
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software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WUIUUVBYVFIOBO-USEFHPDVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
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},
value fval { 13, 10, -1 }
},
{
urn {
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},
value sval "1402.62926255"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C66H90N12O22"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
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release "2021.05.07"
},
value sval "1403.5"
},
{
urn {
label "SMILES",
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version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(=O)N(C(C(=O)N2CCCC2C(=O)N(CC(=O)NC(C(=O)O1)C(C)C)CC
C(=O)OC)C(C)O)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)C7CCCN7C(=O)C(NC6=O)C(C)O)CCC(=O)OC)C)C(C)C)C)C)N"
},
{
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)CCC(=O)OC)C(C)O)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)
C)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
@H](C)O)CCC(=O)OC)C)C(C)C)C)C)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 449, 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 "1402.62926255"
}
},
count {
heavy-atom 100,
atom-chiral 12,
atom-chiral-def 11,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}