PC-Compounds ::= {
{
id {
id cid 56668066
},
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
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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,
37,
37,
38,
38,
38,
41,
41,
41,
42,
42,
42,
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,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
64,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
75,
75,
76,
76,
76,
77,
78,
79,
79,
79,
80,
80,
80,
81,
81,
82,
82,
83,
84,
85,
86,
87,
88,
88,
89,
89,
90,
90,
92,
93,
93,
93,
94,
94,
94
},
aid2 {
39,
40,
43,
44,
61,
67,
62,
68,
51,
52,
65,
66,
67,
68,
77,
78,
86,
87,
91,
29,
33,
39,
30,
35,
40,
37,
51,
117,
38,
52,
118,
43,
49,
59,
44,
50,
60,
57,
65,
75,
58,
66,
76,
53,
77,
149,
54,
78,
150,
83,
84,
85,
181,
182,
31,
43,
95,
32,
44,
96,
34,
97,
98,
36,
99,
100,
34,
101,
102,
103,
104,
36,
105,
106,
107,
108,
39,
41,
109,
40,
42,
110,
45,
47,
111,
46,
48,
112,
55,
113,
114,
56,
115,
116,
119,
120,
121,
122,
123,
124,
65,
125,
126,
66,
127,
128,
53,
54,
61,
129,
62,
130,
131,
132,
133,
134,
135,
136,
63,
67,
137,
64,
68,
138,
139,
140,
141,
142,
143,
144,
71,
145,
72,
146,
69,
73,
147,
70,
74,
148,
79,
151,
152,
80,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
81,
82,
173,
174,
175,
176,
177,
178,
83,
85,
84,
88,
86,
87,
91,
89,
90,
92,
179,
91,
93,
92,
94,
180,
183,
184,
185,
186,
187,
188
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 43,
below 95,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 18,
top 32,
bottom 44,
below 96,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 19,
top 39,
bottom 41,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 20,
top 42,
bottom 40,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 37,
top 45,
bottom 47,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 38,
top 48,
bottom 46,
below 112,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 25,
top 51,
bottom 61,
below 129,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 26,
top 52,
bottom 62,
below 130,
parity any,
type tetrahedral
},
tetrahedral {
center 57,
above 23,
top 67,
bottom 63,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 24,
top 64,
bottom 68,
below 138,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 5,
top 53,
bottom 71,
below 145,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 6,
top 54,
bottom 72,
below 146,
parity any,
type tetrahedral
},
tetrahedral {
center 63,
above 57,
top 73,
bottom 69,
below 147,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 58,
top 74,
bottom 70,
below 148,
parity counterclockwise,
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
},
conformers {
{
x {
{ 127709, 10, -4 },
{ 46463, 10, -4 },
{ 14455, 10, -3 },
{ 46686, 10, -4 },
{ 159327, 10, -4 },
{ 60938, 10, -4 },
{ 126303, 10, -4 },
{ 78207, 10, -4 },
{ 187593, 10, -4 },
{ 2, 10, 0 },
{ 158313, 10, -4 },
{ 4989, 10, -3 },
{ 125446, 10, -4 },
{ 90594, 10, -4 },
{ 116679, 10, -4 },
{ 151981, 10, -4 },
{ 14185, 10, -3 },
{ 39534, 10, -4 },
{ 135382, 10, -4 },
{ 61626, 10, -4 },
{ 163927, 10, -4 },
{ 41734, 10, -4 },
{ 183304, 10, -4 },
{ 36781, 10, -4 },
{ 142765, 10, -4 },
{ 8176, 10, -3 },
{ 116679, 10, -4 },
{ 151981, 10, -4 },
{ 151539, 10, -4 },
{ 37058, 10, -4 },
{ 156834, 10, -4 },
{ 27135, 10, -4 },
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{ 150483, 10, -4 },
{ 31121, 10, -4 },
{ 23474, 10, -4 },
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{ 49163, 10, -4 },
{ 118236, 10, -4 },
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{ 4421, 10, -3 },
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{ 59169, 10, -4 },
{ 113561, 10, -4 },
{ 74047, 10, -4 },
{ 170916, 10, -4 },
{ 32105, 10, -4 },
{ 135497, 10, -4 },
{ 70343, 10, -4 },
{ 14265, 10, -3 },
{ 73043, 10, -4 },
{ 117593, 10, -4 },
{ 6429, 10, -3 },
{ 176315, 10, -4 },
{ 4641, 10, -3 },
{ 173616, 10, -4 },
{ 39257, 10, -4 },
{ 149639, 10, -4 },
{ 63414, 10, -4 },
{ 180249, 10, -4 },
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{ 134164, 10, -4 },
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{ 157674, 10, -4 },
{ 34895, 10, -4 },
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{ 28164, 10, -4 },
{ 21163, 10, -4 },
{ 139576, 10, -4 },
{ 135127, 10, -4 },
{ 155642, 10, -4 },
{ 147606, 10, -4 },
{ 2668, 10, -3 },
{ 34957, 10, -4 },
{ 17982, 10, -4 },
{ 20036, 10, -4 },
{ 125169, 10, -4 },
{ 67352, 10, -4 },
{ 121534, 10, -4 },
{ 67072, 10, -4 },
{ 108024, 10, -4 },
{ 10832, 10, -3 },
{ 54364, 10, -4 },
{ 54476, 10, -4 },
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{ 56751, 10, -4 },
{ 108081, 10, -4 },
{ 110663, 10, -4 },
{ 119042, 10, -4 },
{ 74134, 10, -4 },
{ 80246, 10, -4 },
{ 7396, 10, -3 },
{ 173471, 10, -4 },
{ 165796, 10, -4 },
{ 25923, 10, -4 },
{ 31493, 10, -4 },
{ 136949, 10, -4 },
{ 72305, 10, -4 },
{ 123074, 10, -4 },
{ 120492, 10, -4 },
{ 112112, 10, -4 },
{ 58965, 10, -4 },
{ 67465, 10, -4 },
{ 69616, 10, -4 },
{ 184671, 10, -4 },
{ 43771, 10, -4 },
{ 17208, 10, -3 },
{ 179622, 10, -4 },
{ 175151, 10, -4 },
{ 45264, 10, -4 },
{ 37722, 10, -4 },
{ 3325, 10, -3 },
{ 153972, 10, -4 },
{ 57444, 10, -4 },
{ 174093, 10, -4 },
{ 54895, 10, -4 },
{ 14817, 10, -3 },
{ 76427, 10, -4 },
{ 196215, 10, -4 },
{ 189836, 10, -4 },
{ 44733, 10, -4 },
{ 43602, 10, -4 },
{ 152909, 10, -4 },
{ 145265, 10, -4 },
{ 140969, 10, -4 },
{ 51929, 10, -4 },
{ 51827, 10, -4 },
{ 60595, 10, -4 },
{ 169291, 10, -4 },
{ 170536, 10, -4 },
{ 179215, 10, -4 },
{ 61607, 10, -4 },
{ 68625, 10, -4 },
{ 63368, 10, -4 },
{ 191457, 10, -4 },
{ 199, 10, -1 },
{ 194528, 10, -4 },
{ 40312, 10, -4 },
{ 32769, 10, -4 },
{ 28298, 10, -4 },
{ 188411, 10, -4 },
{ 19655, 10, -3 },
{ 199811, 10, -4 },
{ 59923, 10, -4 },
{ 58879, 10, -4 },
{ 50173, 10, -4 },
{ 84662, 10, -4 },
{ 84662, 10, -4 },
{ 157362, 10, -4 },
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{ 134092, 10, -4 },
{ 140363, 10, -4 },
{ 92996, 10, -4 },
{ 99267, 10, -4 },
{ 105395, 10, -4 }
},
y {
{ 52291, 10, -4 },
{ -4754, 10, -3 },
{ 42826, 10, -4 },
{ -28222, 10, -4 },
{ 185, 10, -2 },
{ -3585, 10, -4 },
{ 1688, 10, -3 },
{ -31781, 10, -4 },
{ 49702, 10, -4 },
{ 6243, 10, -4 },
{ 31648, 10, -4 },
{ -10784, 10, -4 },
{ 3625, 10, -4 },
{ 3825, 10, -4 },
{ -31621, 10, -4 },
{ -31862, 10, -4 },
{ 52455, 10, -4 },
{ -35211, 10, -4 },
{ 30813, 10, -4 },
{ -30501, 10, -4 },
{ 37874, 10, -4 },
{ -8845, 10, -4 },
{ 32921, 10, -4 },
{ 10532, 10, -4 },
{ 3825, 10, -4 },
{ -11074, 10, -4 },
{ -11621, 10, -4 },
{ -11379, 10, -4 },
{ 49978, 10, -4 },
{ -25522, 10, -4 },
{ 58391, 10, -4 },
{ -24913, 10, -4 },
{ 62377, 10, -4 },
{ 66038, 10, -4 },
{ -40506, 10, -4 },
{ -34155, 10, -4 },
{ 37802, 10, -4 },
{ -4013, 10, -3 },
{ 45302, 10, -4 },
{ -37911, 10, -4 },
{ 3743, 10, -3 },
{ -4872, 10, -3 },
{ 4035, 10, -3 },
{ -18533, 10, -4 },
{ 45899, 10, -4 },
{ -57449, 10, -4 },
{ 2859, 10, -3 },
{ -4858, 10, -3 },
{ 45026, 10, -4 },
{ -6145, 10, -4 },
{ 20813, 10, -4 },
{ -25602, 10, -4 },
{ 13824, 10, -4 },
{ -15973, 10, -4 },
{ 54739, 10, -4 },
{ -66038, 10, -4 },
{ 25768, 10, -4 },
{ 7832, 10, -4 },
{ 35397, 10, -4 },
{ 843, 10, -4 },
{ 20977, 10, -4 },
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style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wavy,
wavy,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
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41,
42,
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61,
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},
aid2 {
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92
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 311, 10, 1 }
},
{
urn {
label "Count",
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datatype uint,
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source "Xemistry GmbH",
release "2021.05.07"
},
value ival 18
},
{
urn {
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release "2021.05.07"
},
value ival 5
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{
urn {
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datatype uint,
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software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 12
},
{
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
80000000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C048208002420
00088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BAC9308E40000140000A10008000028000
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},
{
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-4,6-dimethyl-3-oxo-N9-[(3S,10S)-7,11,14-trimethyl-
3,10-bis[(1S)-1-methylpropyl]-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicy
clo[14.3.0]nonadecan-6-yl]-N1-[(3R,10R)-7,11,14-trimethyl-3-[(1R)-1-methylprop
yl]-10-[(1S)-1-methylpropyl]-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyc
lo[14.3.0]nonadecan-6-yl]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,10S)-3,10-bis[(2S)-butan-2-yl]-7,11,14-tri
methyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-
yl]-N1-[(3R,10R)-3-[(2R)-butan-2-yl]-10-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,
5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-d
imethyl-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,10S)-3,10-bis[(2S
)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetra
zabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,10R)-3-[(2R<
/I>)-butan-2-yl]-10-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pen
taoxo-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 "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,10S)-3,10-bis[(2S)-butan-2-yl]-7,11,14-tr
imethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6
-yl]-1-N-[(3R,10R)-3-[(2R)-butan-2-yl]-10-[(2S)-butan-2-yl]-7,11,14-trimethyl-
2,5,9,12,15-pentaoxo-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 "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-azanyl-N9-[(3S,10S)-3,10-bis[(2S)-butan-2-yl]-7,11,14-tr
imethyl-2,5,9,12,15-pentakis(oxidanylidene)-8-oxa-1,4,11,14-tetrazabicyclo[14.
3.0]nonadecan-6-yl]-N1-[(3R,10R)-3-[(2R)-butan-2-yl]-10-[(2S)-butan-2-yl]-7,11
,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-8-oxa-1,4,11,14-tetrazabicyc
lo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxidanylidene-phenoxazine-1,9-dicarbo
xamide"
},
{
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-3-keto-4,6-dimethyl-N
'-[(3S,10S)-2,5,9,12,15-pentaketo-7,11,14-trimethyl-3,10-bis[(1S)-1-methylprop
yl]-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N-[(3R,10R)-2,5,9,12
,15-pentaketo-7,11,14-trimethyl-3-[(1R)-1-methylpropyl]-10-[(1S)-1-methylpropy
l]-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarb
oxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C66H94N12O16/c1-17-31(5)46-63(88)77-27-21-23-40(7
7)61(86)73(13)29-42(79)75(15)52(33(7)19-3)65(90)92-37(11)48(59(84)69-46)71-57(
82)39-26-25-35(9)55-50(39)68-51-44(45(67)54(81)36(10)56(51)94-55)58(83)72-49-3
8(12)93-66(91)53(34(8)20-4)76(16)43(80)30-74(14)62(87)41-24-22-28-78(41)64(89)
47(32(6)18-2)70-60(49)85/h25-26,31-34,37-38,40-41,46-49,52-53H,17-24,27-30,67H
2,1-16H3,(H,69,84)(H,70,85)(H,71,82)(H,72,83)/t31-,32+,33-,34-,37?,38?,40?,41?
,46-,47+,48?,49?,52-,53+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ICMBEGIECJGHSL-AIRHCGHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 52, 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 "1310.69107496"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C66H94N12O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1311.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)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)C7C
CCN7C(=O)C(NC6=O)C(C)CC)C)C)C(C)CC)C)N)C)C)C(C)CC)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 "CC[C@H](C)[C@H]1C(=O)N2CCCC2C(=O)N(CC(=O)N([C@H](C(=O)OC(C
(C(=O)N1)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)[C@H](N(
C(=O)CN(C(=O)C7CCCN7C(=O)[C@H](NC6=O)[C@H](C)CC)C)C)[C@@H](C)CC)C)N)C)C)[C@@H]
(C)CC)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 { 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 "1310.69107496"
}
},
count {
heavy-atom 94,
atom-chiral 14,
atom-chiral-def 8,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}