PC-Compounds ::= {
{
id {
id cid 16201441
},
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,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256
},
element {
p,
p,
p,
p,
p,
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
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,
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h,
h,
h,
h,
h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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h,
h,
h,
h,
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h,
h,
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,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
43,
44,
45,
46,
47,
48,
57,
58,
59,
60,
61,
62,
63,
64,
65,
65,
65,
66,
66,
66,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
80,
80,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
84,
85,
85,
85,
86,
86,
86,
87,
87,
87,
88,
88,
88,
89,
89,
89,
90,
90,
90,
91,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
94,
95,
95,
95,
96,
96,
96,
97,
97,
98,
98,
99,
99,
100,
100,
101,
101,
102,
102,
103,
103,
104,
104,
105,
105,
106,
106,
107,
107,
108,
108,
109,
109,
110,
110,
111,
111,
112,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
121,
122,
122,
123,
123,
124,
124,
125,
125,
126,
126,
127,
127,
128,
128,
129,
129,
130,
130,
131,
131,
132,
132,
133,
133,
134,
134,
135,
135,
136,
136,
145,
145,
146,
146,
147,
147,
148,
148,
149,
149,
150,
150,
151,
151,
152,
152
},
aid2 {
17,
25,
41,
49,
18,
26,
42,
50,
19,
27,
43,
51,
20,
28,
44,
52,
21,
29,
45,
53,
22,
30,
46,
54,
23,
31,
47,
55,
24,
32,
48,
56,
97,
113,
98,
114,
99,
115,
100,
116,
101,
117,
102,
118,
103,
119,
104,
120,
89,
90,
91,
92,
93,
94,
95,
96,
121,
128,
122,
126,
123,
124,
127,
125,
105,
209,
106,
210,
107,
211,
108,
212,
109,
213,
110,
214,
111,
215,
112,
216,
225,
226,
227,
228,
229,
230,
231,
232,
137,
138,
139,
140,
141,
142,
143,
144,
113,
129,
137,
114,
130,
138,
115,
131,
139,
116,
132,
140,
117,
133,
141,
118,
134,
142,
119,
135,
143,
120,
136,
144,
137,
153,
138,
154,
139,
155,
140,
156,
141,
157,
142,
158,
143,
159,
144,
160,
153,
241,
242,
154,
243,
244,
155,
245,
246,
156,
247,
248,
157,
249,
250,
158,
251,
252,
159,
253,
254,
160,
255,
256,
97,
105,
161,
99,
107,
162,
98,
106,
163,
101,
109,
164,
100,
108,
165,
103,
111,
166,
102,
110,
167,
104,
112,
168,
128,
169,
121,
170,
126,
171,
122,
172,
124,
173,
123,
174,
125,
175,
127,
176,
113,
177,
114,
178,
115,
179,
116,
180,
117,
181,
118,
182,
119,
183,
120,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
203,
204,
199,
200,
205,
206,
201,
202,
207,
208,
145,
217,
146,
218,
147,
219,
148,
220,
149,
221,
150,
222,
151,
223,
152,
224,
153,
233,
154,
234,
155,
235,
156,
236,
157,
237,
158,
238,
159,
239,
160,
240
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
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,
double,
double,
double,
double,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
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,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 89,
above 17,
top 105,
bottom 97,
below 161,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 90,
above 18,
top 107,
bottom 99,
below 162,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 19,
top 106,
bottom 98,
below 163,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 20,
top 109,
bottom 101,
below 164,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 93,
above 21,
top 108,
bottom 100,
below 165,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 94,
above 22,
top 111,
bottom 103,
below 166,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 95,
above 23,
top 110,
bottom 102,
below 167,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 24,
top 112,
bottom 104,
below 168,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 9,
top 89,
bottom 128,
below 169,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 10,
top 91,
bottom 121,
below 170,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 99,
above 11,
top 90,
bottom 126,
below 171,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 100,
above 12,
top 93,
bottom 122,
below 172,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 101,
above 13,
top 92,
bottom 124,
below 173,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 102,
above 14,
top 95,
bottom 123,
below 174,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 103,
above 15,
top 94,
bottom 125,
below 175,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 104,
above 16,
top 96,
bottom 127,
below 176,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 105,
above 33,
top 113,
bottom 89,
below 177,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 106,
above 34,
top 114,
bottom 91,
below 178,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 107,
above 35,
top 115,
bottom 90,
below 179,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 108,
above 36,
top 116,
bottom 93,
below 180,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 109,
above 37,
top 117,
bottom 92,
below 181,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 110,
above 38,
top 118,
bottom 95,
below 182,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 111,
above 39,
top 119,
bottom 94,
below 183,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 112,
above 40,
top 120,
bottom 96,
below 184,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 113,
above 9,
top 65,
bottom 105,
below 185,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 114,
above 10,
top 66,
bottom 106,
below 186,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 115,
above 11,
top 67,
bottom 107,
below 187,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 116,
above 12,
top 68,
bottom 108,
below 188,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 117,
above 13,
top 69,
bottom 109,
below 189,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 118,
above 14,
top 70,
bottom 110,
below 190,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 119,
above 15,
top 71,
bottom 111,
below 191,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 120,
above 16,
top 72,
bottom 112,
below 192,
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,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256
},
conformers {
{
x {
{ 21935, 10, -3 },
{ 226987, 10, -4 },
{ 17293, 10, -3 },
{ 191368, 10, -4 },
{ 114919, 10, -4 },
{ 133357, 10, -4 },
{ 79299, 10, -4 },
{ 86936, 10, -4 },
{ 238813, 10, -4 },
{ 207473, 10, -4 },
{ 219969, 10, -4 },
{ 144307, 10, -4 },
{ 161979, 10, -4 },
{ 86318, 10, -4 },
{ 98813, 10, -4 },
{ 67473, 10, -4 },
{ 223773, 10, -4 },
{ 223773, 10, -4 },
{ 182399, 10, -4 },
{ 182399, 10, -4 },
{ 123887, 10, -4 },
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},
charge 0,
props {
{
urn {
label "Compound",
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datatype uint,
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},
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},
{
urn {
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datatype double,
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source "Xemistry GmbH",
release "2021.10.14"
},
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{
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},
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},
{
urn {
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{
urn {
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},
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value binary '00000371F07FFE038000000000000000000000000001224489122040
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},
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label "IUPAC Name",
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software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28
S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R)
-17,26,35,44,53,62,71-heptakis(4-amino-2-oxo-pyrimidin-1-yl)-3,9,12,18,21,27,3
0,36,39,45,48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaoxo-2,
4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosaox
a-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5,57lambda5,66lambd
a5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,64
]doheptacontan-8-yl]pyrimidin-2-one"
},
{
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datatype string,
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},
value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28
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-17,26,35,44,53,62,71-heptakis(4-amino-2-oxo-1-pyrimidinyl)-3,9,12,18,21,27,30
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,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosaoxa
-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5,57lambda5,66lambda
5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,64]
doheptacontan-8-yl]-2-pyrimidinone"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-1-[(1S,6R,8R,9R,10S
,15R,17R,18R,19S,24R,26R,27R<
/I>,28S,33R,35R,36R,37S,42R,44R
I>,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R)-17,26,35,
44,53,62,71-heptakis(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,
48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaoxo-2,4,7,11,13,1
6,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosaoxa-3λ
5,12λ5,21λ5,30λ5,39λ5,48λ5,57λ5,66&la
mbda;5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,64]doheptacontan-8-yl]pyrimidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28
S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R)
-17,26,35,44,53,62,71-heptakis(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30
,36,39,45,48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaoxo-2,4
,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosaoxa
-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5,57lambda5,66lambda
5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,64]
doheptacontan-8-yl]pyrimidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-azanyl-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,2
8S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R
)-17,26,35,44,53,62,71-heptakis(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,9,1
2,18,21,27,30,36,39,45,48,54,57,63,66,72-hexadecakis(oxidanyl)-3,12,21,30,39,4
8,57,66-octakis(oxidanylidene)-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49
,52,56,58,61,65,67,70-tetracosaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39la
mbda5,48lambda5,57lambda5,66lambda5-octaphosphanonacyclo[67.3.0.06,10.015,19.0
24,28.033,37.042,46.051,55.060,64]doheptacontan-8-yl]pyrimidin-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28
S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R,55S,60R,62R,63R,64S,69R,71R,72R)
-17,26,35,44,53,62,71-heptakis(4-amino-2-keto-pyrimidin-1-yl)-3,9,12,18,21,27,
30,36,39,45,48,54,57,63,66,72-hexadecahydroxy-3,12,21,30,39,48,57,66-octaketo-
2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52,56,58,61,65,67,70-tetracosa
oxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5,57lambda5,66lam
bda5-octaphosphanonacyclo[67.3.0.06,10.015,19.024,28.033,37.042,46.051,55.060,
64]doheptacontan-8-yl]pyrimidin-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C72H96N24O56P8/c73-33-1-9-89(65(105)81-33)57-41(9
7)49-25(137-57)17-129-154(115,116)146-50-27(139-58(42(50)98)90-10-2-34(74)82-6
6(90)106)19-131-156(119,120)148-52-29(141-60(44(52)100)92-12-4-36(76)84-68(92)
108)21-133-158(123,124)150-54-31(143-62(46(54)102)94-14-6-38(78)86-70(94)110)2
3-135-160(127,128)152-56-32(144-64(48(56)104)96-16-8-40(80)88-72(96)112)24-136
-159(125,126)151-55-30(142-63(47(55)103)95-15-7-39(79)87-71(95)111)22-134-157(
121,122)149-53-28(140-61(45(53)101)93-13-5-37(77)85-69(93)109)20-132-155(117,1
18)147-51-26(18-130-153(113,114)145-49)138-59(43(51)99)91-11-3-35(75)83-67(91)
107/h1-16,25-32,41-64,97-104H,17-24H2,(H,113,114)(H,115,116)(H,117,118)(H,119,
120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,73,81,105)(H2,74,82,106)(H
2,75,83,107)(H2,76,84,108)(H2,77,85,109)(H2,78,86,110)(H2,79,87,111)(H2,80,88,
112)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,
51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "RKYOMBJCDPFLBC-ZQSSUWIESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -262, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2440.3302938"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C72H96N24O56P8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2441.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(OCC4C(C(C(O4)N5C=CC(
=NC5=O)N)O)OP(=O)(OCC6C(C(C(O6)N7C=CC(=NC7=O)N)O)OP(=O)(OCC8C(C(C(O8)N9C=CC(=N
C9=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2
=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O)N)O)OP(=O)(OCC2C(C(C(O2)N2C=CC(=NC2=O
)N)O)OP(=O)(O1)O)O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(OC
[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)OP(=O)(OC[C@@H]6[C@H]([C@H]([C@
@H](O6)N7C=CC(=NC7=O)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=CC(=NC9=O)N
)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@
H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C
=CC(=NC2=O)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=CC(=NC2=O)N)O)OP(=O)(
O1)O)O)O)O)O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 115, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2440.3302938"
}
},
count {
heavy-atom 160,
atom-chiral 32,
atom-chiral-def 32,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}