PC-Compounds ::= {
{
id {
id cid 56678285
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
11,
12,
12,
13,
14,
15,
15,
16,
17,
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,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
37,
38,
38,
39,
40,
40,
41,
42,
42,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
68,
68,
71,
71,
71,
72,
72,
72,
73,
74,
75,
75,
75,
76,
76,
76,
77,
77,
78,
78,
79,
80,
81,
82,
83,
84,
84,
85,
85,
86,
86,
88,
89,
89,
89,
90,
90,
90
},
aid2 {
39,
41,
43,
44,
59,
69,
60,
70,
53,
54,
61,
62,
67,
161,
68,
162,
69,
70,
82,
83,
73,
74,
87,
31,
36,
39,
32,
38,
41,
43,
51,
57,
44,
52,
58,
40,
53,
109,
42,
54,
110,
61,
63,
71,
62,
64,
72,
55,
73,
139,
56,
74,
140,
79,
80,
81,
165,
166,
33,
43,
91,
34,
44,
92,
35,
93,
94,
37,
95,
96,
36,
97,
98,
99,
100,
38,
101,
102,
103,
104,
40,
45,
105,
42,
46,
106,
47,
48,
107,
49,
50,
108,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
61,
123,
124,
62,
125,
126,
55,
56,
59,
127,
60,
128,
129,
130,
131,
132,
133,
134,
65,
135,
66,
136,
67,
69,
137,
68,
70,
138,
141,
142,
143,
144,
145,
146,
75,
147,
76,
148,
149,
150,
151,
152,
153,
154,
77,
78,
155,
156,
157,
158,
159,
160,
79,
81,
80,
84,
82,
83,
87,
85,
86,
88,
163,
87,
89,
88,
90,
164,
167,
168,
169,
170,
171,
172
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
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,
double,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 19,
top 33,
bottom 43,
below 91,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 20,
top 34,
bottom 44,
below 92,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 23,
top 39,
bottom 45,
below 105,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 24,
top 46,
bottom 41,
below 106,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 27,
top 53,
bottom 59,
below 127,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 28,
top 54,
bottom 60,
below 128,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 5,
top 55,
bottom 65,
below 135,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 6,
top 56,
bottom 66,
below 136,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 25,
top 67,
bottom 69,
below 137,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 26,
top 70,
bottom 68,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 11,
top 63,
bottom 75,
below 147,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 12,
top 64,
bottom 76,
below 148,
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
},
conformers {
{
x {
{ 175778, 10, -4 },
{ 79168, 10, -4 },
{ 150686, 10, -4 },
{ 6092, 10, -3 },
{ 127649, 10, -4 },
{ 56903, 10, -4 },
{ 157537, 10, -4 },
{ 89153, 10, -4 },
{ 127805, 10, -4 },
{ 2, 10, 0 },
{ 140083, 10, -4 },
{ 54908, 10, -4 },
{ 11255, 10, -3 },
{ 41803, 10, -4 },
{ 111452, 10, -4 },
{ 120219, 10, -4 },
{ 94053, 10, -4 },
{ 146754, 10, -4 },
{ 16789, 10, -3 },
{ 61151, 10, -4 },
{ 141853, 10, -4 },
{ 436, 10, -2 },
{ 157337, 10, -4 },
{ 74254, 10, -4 },
{ 124749, 10, -4 },
{ 32375, 10, -4 },
{ 137538, 10, -4 },
{ 78954, 10, -4 },
{ 111452, 10, -4 },
{ 146754, 10, -4 },
{ 159173, 10, -4 },
{ 52434, 10, -4 },
{ 161152, 10, -4 },
{ 45141, 10, -4 },
{ 171027, 10, -4 },
{ 175183, 10, -4 },
{ 49297, 10, -4 },
{ 59171, 10, -4 },
{ 168006, 10, -4 },
{ 166965, 10, -4 },
{ 69753, 10, -4 },
{ 76954, 10, -4 },
{ 150571, 10, -4 },
{ 52318, 10, -4 },
{ 175, 10, -1 },
{ 86217, 10, -4 },
{ 173861, 10, -4 },
{ 184173, 10, -4 },
{ 94112, 10, -4 },
{ 87585, 10, -4 },
{ 141738, 10, -4 },
{ 34998, 10, -4 },
{ 152437, 10, -4 },
{ 79154, 10, -4 },
{ 142438, 10, -4 },
{ 74054, 10, -4 },
{ 131854, 10, -4 },
{ 43485, 10, -4 },
{ 137338, 10, -4 },
{ 64055, 10, -4 },
{ 131738, 10, -4 },
{ 29899, 10, -4 },
{ 127449, 10, -4 },
{ 42004, 10, -4 },
{ 143333, 10, -4 },
{ 60335, 10, -4 },
{ 137186, 10, -4 },
{ 51791, 10, -4 },
{ 12255, 10, -3 },
{ 46903, 10, -4 },
{ 115061, 10, -4 },
{ 25223, 10, -4 },
{ 128936, 10, -4 },
{ 88953, 10, -4 },
{ 144027, 10, -4 },
{ 60833, 10, -4 },
{ 129052, 10, -4 },
{ 93853, 10, -4 },
{ 120113, 10, -4 },
{ 102792, 10, -4 },
{ 138113, 10, -4 },
{ 120113, 10, -4 },
{ 102792, 10, -4 },
{ 84792, 10, -4 },
{ 129052, 10, -4 },
{ 93853, 10, -4 },
{ 138113, 10, -4 },
{ 84792, 10, -4 },
{ 128936, 10, -4 },
{ 93968, 10, -4 },
{ 154119, 10, -4 },
{ 46738, 10, -4 },
{ 161089, 10, -4 },
{ 15498, 10, -3 },
{ 39812, 10, -4 },
{ 41429, 10, -4 },
{ 1769, 10, -2 },
{ 169669, 10, -4 },
{ 178895, 10, -4 },
{ 180511, 10, -4 },
{ 50654, 10, -4 },
{ 43423, 10, -4 },
{ 65343, 10, -4 },
{ 59234, 10, -4 },
{ 165842, 10, -4 },
{ 81579, 10, -4 },
{ 169313, 10, -4 },
{ 9196, 10, -3 },
{ 153506, 10, -4 },
{ 68099, 10, -4 },
{ 167702, 10, -4 },
{ 173155, 10, -4 },
{ 180021, 10, -4 },
{ 186642, 10, -4 },
{ 189861, 10, -4 },
{ 181705, 10, -4 },
{ 90306, 10, -4 },
{ 99007, 10, -4 },
{ 97917, 10, -4 },
{ 93727, 10, -4 },
{ 88433, 10, -4 },
{ 81443, 10, -4 },
{ 147937, 10, -4 },
{ 141666, 10, -4 },
{ 3816, 10, -3 },
{ 29665, 10, -4 },
{ 136238, 10, -4 },
{ 80254, 10, -4 },
{ 131782, 10, -4 },
{ 125654, 10, -4 },
{ 131925, 10, -4 },
{ 37285, 10, -4 },
{ 43413, 10, -4 },
{ 49684, 10, -4 },
{ 135277, 10, -4 },
{ 57988, 10, -4 },
{ 132554, 10, -4 },
{ 42287, 10, -4 },
{ 142943, 10, -4 },
{ 75792, 10, -4 },
{ 148295, 10, -4 },
{ 147051, 10, -4 },
{ 138371, 10, -4 },
{ 6609, 10, -3 },
{ 58029, 10, -4 },
{ 5458, 10, -3 },
{ 132945, 10, -4 },
{ 47656, 10, -4 },
{ 116596, 10, -4 },
{ 109054, 10, -4 },
{ 113526, 10, -4 },
{ 2089, 10, -3 },
{ 20788, 10, -4 },
{ 29556, 10, -4 },
{ 139505, 10, -4 },
{ 148268, 10, -4 },
{ 148549, 10, -4 },
{ 57002, 10, -4 },
{ 65708, 10, -4 },
{ 64664, 10, -4 },
{ 14612, 10, -3 },
{ 48711, 10, -4 },
{ 79435, 10, -4 },
{ 79435, 10, -4 },
{ 152135, 10, -4 },
{ 14673, 10, -3 },
{ 122737, 10, -4 },
{ 128865, 10, -4 },
{ 135136, 10, -4 },
{ 87769, 10, -4 },
{ 9404, 10, -3 },
{ 100168, 10, -4 }
},
y {
{ 14372, 10, -4 },
{ 29719, 10, -4 },
{ 20464, 10, -4 },
{ 11452, 10, -4 },
{ 11146, 10, -4 },
{ -13071, 10, -4 },
{ -8418, 10, -4 },
{ 2289, 10, -4 },
{ 54441, 10, -4 },
{ 957, 10, -3 },
{ 40314, 10, -4 },
{ 7315, 10, -4 },
{ 19633, 10, -4 },
{ -21557, 10, -4 },
{ -44095, 10, -4 },
{ -8849, 10, -4 },
{ -6429, 10, -4 },
{ -44336, 10, -4 },
{ 30664, 10, -4 },
{ 31451, 10, -4 },
{ 35363, 10, -4 },
{ 11653, 10, -4 },
{ 8901, 10, -4 },
{ 11122, 10, -4 },
{ 38095, 10, -4 },
{ -1538, 10, -4 },
{ -8649, 10, -4 },
{ -14915, 10, -4 },
{ -24095, 10, -4 },
{ -23853, 10, -4 },
{ 35564, 10, -4 },
{ 26551, 10, -4 },
{ 45305, 10, -4 },
{ 33307, 10, -4 },
{ 4645, 10, -3 },
{ 3742, 10, -3 },
{ 42337, 10, -4 },
{ 41193, 10, -4 },
{ 20665, 10, -4 },
{ 11601, 10, -4 },
{ 26351, 10, -4 },
{ 2075, 10, -3 },
{ 30464, 10, -4 },
{ 16552, 10, -4 },
{ 5648, 10, -4 },
{ 24519, 10, -4 },
{ -4287, 10, -4 },
{ 9629, 10, -4 },
{ 18381, 10, -4 },
{ 34425, 10, -4 },
{ 45363, 10, -4 },
{ 16752, 10, -4 },
{ 184, 10, -4 },
{ 2404, 10, -4 },
{ 68, 10, -4 },
{ -6198, 10, -4 },
{ 35248, 10, -4 },
{ 1653, 10, -4 },
{ 867, 10, -3 },
{ -6082, 10, -4 },
{ 45247, 10, -4 },
{ 8151, 10, -4 },
{ 28466, 10, -4 },
{ -4238, 10, -4 },
{ 16674, 10, -4 },
{ 32, 10, -2 },
{ 30743, 10, -4 },
{ -2186, 10, -4 },
{ 19748, 10, -4 },
{ -12955, 10, -4 },
{ 40571, 10, -4 },
{ -8527, 10, -4 },
{ -13749, 10, -4 },
{ -15031, 10, -4 },
{ 23449, 10, -4 },
{ -9292, 10, -4 },
{ -23748, 10, -4 },
{ -23748, 10, -4 },
{ -29095, 10, -4 },
{ -29095, 10, -4 },
{ -28887, 10, -4 },
{ -39095, 10, -4 },
{ -39095, 10, -4 },
{ -28887, 10, -4 },
{ -44441, 10, -4 },
{ -44441, 10, -4 },
{ -39303, 10, -4 },
{ -39303, 10, -4 },
{ -54441, 10, -4 },
{ -54441, 10, -4 },
{ 39156, 10, -4 },
{ 24103, 10, -4 },
{ 51505, 10, -4 },
{ 45894, 10, -4 },
{ 36477, 10, -4 },
{ 28341, 10, -4 },
{ 48436, 10, -4 },
{ 525, 10, -2 },
{ 32454, 10, -4 },
{ 40589, 10, -4 },
{ 48387, 10, -4 },
{ 44323, 10, -4 },
{ 41782, 10, -4 },
{ 47392, 10, -4 },
{ 5504, 10, -4 },
{ 16621, 10, -4 },
{ 3179, 10, -4 },
{ 26855, 10, -4 },
{ 13776, 10, -4 },
{ 10384, 10, -4 },
{ -3581, 10, -4 },
{ -10447, 10, -4 },
{ -4993, 10, -4 },
{ 3942, 10, -4 },
{ 12098, 10, -4 },
{ 15316, 10, -4 },
{ 13486, 10, -4 },
{ 14575, 10, -4 },
{ 23276, 10, -4 },
{ 33576, 10, -4 },
{ 40566, 10, -4 },
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{ 29048, 10, -4 },
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{ -54512, 10, -4 },
{ -54512, 10, -4 },
{ -6064, 10, -3 },
{ -54369, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-down,
wavy,
wavy,
wavy,
wavy,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
29,
29,
31,
32,
40,
42,
55,
56,
59,
60,
63,
64,
67,
68,
77,
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78,
78,
80,
81,
82,
83,
84,
85,
86
},
aid2 {
82,
83,
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80,
33,
34,
45,
46,
27,
28,
65,
66,
137,
138,
11,
12,
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 { 304, 10, 1 }
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 20
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
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
00088881AD4CD80E763E84F5BB9779A8E7F61198E9C7BAC9308E40000140000A10008000028000
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-[(3S,10R)-10-[(1R)-1-hydroxyethyl]-3-isopropyl-
7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]n
onadecan-6-yl]-N1-[(3R,10S)-10-[(1R)-1-hydroxyethyl]-3-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-[(3S,10R)-10-[(1R)-1-hydroxyethyl]-7,11,14-trim
ethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0
]nonadecan-6-yl]-N1-[(3R,10S)-10-[(1R)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9
,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-
6-yl]-4,6-dimethyl-3-oxophenoxazine-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-[(3S,10R)-10-[(1R)
-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,
4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,10S)-10-[(1R)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-pr
opan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3
-oxophenoxazine-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-[(3S,10R)-10-[(1R)-1-hydroxyethyl]-7,11,14-tri
methyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.
0]nonadecan-6-yl]-1-N-[(3R,10S)-10-[(1R)-1-hydroxyethyl]-7,11,14-trimethyl-2,5
,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadeca
n-6-yl]-4,6-dimethyl-3-oxophenoxazine-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-[(3S,10R)-7,11,14
-trimethyl-10-[(1R)-1-oxidanylethyl]-2,5,9,12,15-pentakis(oxidanylidene)-3-pro
pan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10S)-7,
11,14-trimethyl-10-[(1R)-1-oxidanylethyl]-2,5,9,12,15-pentakis(oxidanylidene)-
3-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 "2-amino-N-[(3R,10S)-10-[(1R)-1-hydroxyethyl]-3-isopropyl-2
,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]n
onadecan-6-yl]-N
'-[(3S,10R)-10-[(1R)-1-hydroxyethyl]-3-isopropyl-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-di
methyl-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/C60H82N12O18/c1-25(2)40-57(84)71-21-15-17-34(71)5
5(82)67(11)23-36(75)69(13)46(29(7)73)59(86)88-31(9)42(53(80)63-40)65-51(78)33-
20-19-27(5)49-44(33)62-45-38(39(61)48(77)28(6)50(45)90-49)52(79)66-43-32(10)89
-60(87)47(30(8)74)70(14)37(76)24-68(12)56(83)35-18-16-22-72(35)58(85)41(26(3)4
)64-54(43)81/h19-20,25-26,29-32,34-35,40-43,46-47,73-74H,15-18,21-24,61H2,1-14
H3,(H,63,80)(H,64,81)(H,65,78)(H,66,79)/t29-,30-,31?,32?,34?,35?,40+,41-,42?,4
3?,46-,47+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "UEPYIYZYKGRQJT-DWRKCZKSSA-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",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1258.58700381"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C60H82N12O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1259.4"
},
{
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)O)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)O)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 "CC1C(C(=O)N[C@H](C(=O)N2CCCC2C(=O)N(CC(=O)N([C@@H](C(=O)O1
)[C@@H](C)O)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(O
C(=O)[C@@H](N(C(=O)CN(C(=O)C7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)[C@@H](C)O)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 { 396, 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 "1258.58700381"
}
},
count {
heavy-atom 90,
atom-chiral 12,
atom-chiral-def 6,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}