PC-Compounds ::= {
{
id {
id cid 54608872
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
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,
54,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
65,
65,
65,
66,
66,
66,
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,
80,
80,
81,
82,
83,
84,
85,
86,
86,
87,
87,
88,
88,
90,
91,
91,
91,
92,
92,
92
},
aid2 {
41,
42,
43,
44,
59,
67,
60,
68,
53,
55,
63,
64,
67,
68,
83,
85,
77,
78,
89,
29,
34,
41,
30,
36,
42,
43,
51,
57,
44,
52,
58,
39,
53,
115,
40,
55,
116,
61,
63,
71,
62,
64,
72,
54,
77,
147,
56,
78,
148,
81,
82,
84,
175,
176,
31,
43,
93,
32,
44,
94,
33,
95,
96,
35,
97,
98,
37,
99,
100,
37,
101,
102,
38,
103,
104,
38,
105,
106,
107,
108,
109,
110,
41,
45,
111,
42,
46,
112,
47,
48,
113,
49,
50,
114,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
63,
129,
130,
64,
131,
132,
54,
59,
133,
56,
60,
134,
135,
136,
137,
138,
139,
140,
69,
141,
70,
142,
65,
67,
143,
66,
68,
144,
73,
74,
145,
75,
76,
146,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
79,
80,
81,
84,
82,
86,
83,
85,
87,
89,
88,
90,
173,
89,
91,
90,
92,
174,
177,
178,
179,
180,
181,
182
},
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,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
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 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 18,
top 32,
bottom 44,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 21,
top 41,
bottom 45,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 22,
top 42,
bottom 46,
below 112,
parity any,
type tetrahedral
},
tetrahedral {
center 54,
above 25,
top 53,
bottom 59,
below 133,
parity any,
type tetrahedral
},
tetrahedral {
center 56,
above 26,
top 55,
bottom 60,
below 134,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 5,
top 54,
bottom 69,
below 141,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 6,
top 56,
bottom 70,
below 142,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 23,
top 65,
bottom 67,
below 143,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 24,
top 66,
bottom 68,
below 144,
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
},
conformers {
{
x {
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{ 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 },
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{ 2947, 10, -3 },
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{ 80101, 10, -4 },
{ 115729, 10, -4 },
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{ 38892, 10, -4 },
{ 47335, 10, -4 },
{ 49702, 10, -4 },
{ 130762, 10, -4 },
{ 60085, 10, -4 },
{ 119188, 10, -4 },
{ 42575, 10, -4 },
{ 124554, 10, -4 },
{ 57671, 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 },
{ 52938, 10, -4 },
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{ 46113, 10, -4 },
{ 42664, 10, -4 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 1589, 10, -2 },
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{ 13563, 10, -3 },
{ 141901, 10, -4 },
{ 94534, 10, -4 },
{ 100805, 10, -4 },
{ 106933, 10, -4 }
},
y {
{ 28341, 10, -4 },
{ 13147, 10, -4 },
{ 21071, 10, -4 },
{ -11797, 10, -4 },
{ 1483, 10, -4 },
{ -35043, 10, -4 },
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{ 39055, 10, -4 },
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{ 1283, 10, -4 },
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{ -46162, 10, -4 },
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{ 38506, 10, -4 },
{ 5638, 10, -4 },
{ 29558, 10, -4 },
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{ 14383, 10, -4 },
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{ 23371, 10, -4 },
{ -37319, 10, -4 },
{ -10716, 10, -4 },
{ -25615, 10, -4 },
{ -26162, 10, -4 },
{ -2592, 10, -3 },
{ 38391, 10, -4 },
{ -2964, 10, -4 },
{ 47268, 10, -4 },
{ -3004, 10, -4 },
{ 56387, 10, -4 },
{ 47507, 10, -4 },
{ 6037, 10, -4 },
{ 14796, 10, -4 },
{ 56508, 10, -4 },
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{ 29904, 10, -4 },
{ 5522, 10, -4 },
{ 29673, 10, -4 },
{ -11681, 10, -4 },
{ 20396, 10, -4 },
{ 12168, 10, -4 },
{ 11223, 10, -4 },
{ 28431, 10, -4 },
{ 108, 10, -2 },
{ 2143, 10, -3 },
{ 38159, 10, -4 },
{ -20167, 10, -4 },
{ 4383, 10, -4 },
{ -717, 10, -4 },
{ -10516, 10, -4 },
{ -20515, 10, -4 },
{ 2084, 10, -3 },
{ -29001, 10, -4 },
{ 4183, 10, -4 },
{ -25414, 10, -4 },
{ 16382, 10, -4 },
{ -34843, 10, -4 },
{ 3306, 10, -3 },
{ -30167, 10, -4 },
{ 16934, 10, -4 },
{ -2698, 10, -3 },
{ 6383, 10, -4 },
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{ 14112, 10, -4 },
{ -19236, 10, -4 },
{ 20671, 10, -4 },
{ -46948, 10, -4 },
{ 7197, 10, -4 },
{ 23775, 10, -4 },
{ -3675, 10, -3 },
{ -17698, 10, -4 },
{ -15816, 10, -4 },
{ -20715, 10, -4 },
{ -25815, 10, -4 },
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{ -31162, 10, -4 },
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{ -30953, 10, -4 },
{ -41162, 10, -4 },
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{ -46508, 10, -4 },
{ -46508, 10, -4 },
{ -4137, 10, -3 },
{ -4137, 10, -3 },
{ -56508, 10, -4 },
{ -56508, 10, -4 },
{ 38227, 10, -4 },
{ -10308, 10, -4 },
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
27,
27,
29,
30,
39,
40,
54,
56,
59,
60,
61,
62,
79,
79,
80,
80,
82,
83,
84,
85,
86,
87,
88
},
aid2 {
83,
85,
81,
82,
93,
94,
45,
46,
25,
26,
69,
70,
65,
66,
81,
84,
82,
86,
85,
87,
89,
88,
90,
89,
90
}
}
}
}
}
},
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 { 307, 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 18
},
{
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 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",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFE000000000000000000000000000000000000003C58
81020000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C048208002420
00088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BAC8308E40000140000A10008000028000
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-[(3R,16S)-3,10-diisopropyl-7,11,14-trimethyl-2,
5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-6-yl]-N9-[(10S
,16S)-3,10-diisopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-
tetrazabicyclo[14.4.0]icosan-6-yl]-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarbox
amide"
},
{
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-[(3R,16S)-7,11,14-trimethyl-
2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.
0]eicosan-6-yl]-N9-[(10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(p
ropan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]eicosan-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-[(3R,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,1
4-tetrazabicyclo[14.4.0]icosan-6-yl]-9-N-[(10S,16S)-7,11,
14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetraza
bicyclo[14.4.0]icosan-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-[(3R,16S)-7,11,14-trimethyl
-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4
.0]icosan-6-yl]-9-N-[(10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(
propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-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-[(3R,16S)-7,11,14
-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,
11,14-tetrazabicyclo[14.4.0]icosan-6-yl]-N9-[(10S,16S)-7,11,14-trimethyl-2,5,9
,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabic
yclo[14.4.0]icosan-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,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo
-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]eicosan-6-yl]-N
'-[(10S,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,
4,11,14-tetrazabicyclo[14.4.0]eicosan-6-yl]-3-keto-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/C64H90N12O16/c1-29(2)44-61(86)75-25-19-17-21-38(7
5)59(84)71(13)27-40(77)73(15)50(31(5)6)63(88)90-35(11)46(57(82)67-44)69-55(80)
37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(1
2)91-64(89)51(32(7)8)74(16)41(78)28-72(14)60(85)39-22-18-20-26-76(39)62(87)45(
30(3)4)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16
H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)/t35?,36?,38-,39-,44?,45+,46?,47?,50-,5
1?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BDFMWDIUUOCVLO-MXCQLVJBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "1282.65977483"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C64H90N12O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1283.5"
},
{
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)N2CCCCC2C(=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)C7CCCCN7C(=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 "CC1C(C(=O)NC(C(=O)N2CCCC[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)NC6C(OC(=O)
C(N(C(=O)CN(C(=O)[C@@H]7CCCCN7C(=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 { 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 "1282.65977483"
}
},
count {
heavy-atom 92,
atom-chiral 10,
atom-chiral-def 4,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}