PC-Compounds ::= {
{
id {
id cid 10011824
},
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
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
33,
34,
35,
36,
43,
44,
45,
46,
47,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
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,
82,
82,
83,
83,
84,
84,
85,
86,
87,
88,
89,
90,
91,
91,
92,
92,
93,
93,
94,
94,
95,
95,
96,
96,
97,
97,
98,
98,
99,
99,
100,
100,
101,
101,
102,
102,
109,
109,
110,
110,
111,
111,
112,
112,
113,
113,
114,
114
},
aid2 {
13,
20,
31,
37,
14,
19,
32,
38,
15,
22,
33,
39,
16,
21,
34,
40,
17,
24,
35,
41,
18,
23,
36,
42,
73,
85,
74,
86,
75,
87,
76,
88,
77,
89,
78,
90,
67,
69,
68,
71,
70,
72,
91,
92,
93,
94,
95,
96,
79,
157,
80,
158,
81,
159,
82,
160,
83,
161,
84,
162,
169,
170,
171,
172,
173,
174,
103,
104,
105,
106,
107,
108,
85,
97,
103,
86,
98,
104,
87,
99,
105,
88,
100,
106,
89,
101,
107,
90,
102,
108,
103,
115,
104,
116,
105,
117,
106,
118,
107,
119,
108,
120,
115,
181,
182,
116,
183,
184,
117,
185,
186,
118,
187,
188,
119,
189,
190,
120,
191,
192,
73,
79,
121,
74,
80,
122,
75,
81,
123,
76,
82,
124,
77,
83,
125,
78,
84,
126,
91,
127,
92,
128,
93,
129,
94,
130,
95,
131,
96,
132,
85,
133,
86,
134,
87,
135,
88,
136,
89,
137,
90,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
109,
163,
110,
164,
111,
165,
112,
166,
113,
167,
114,
168,
115,
175,
116,
176,
117,
177,
118,
178,
119,
179,
120,
180
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 67,
above 13,
top 79,
bottom 73,
below 121,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 15,
top 80,
bottom 74,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 14,
top 81,
bottom 75,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 17,
top 82,
bottom 76,
below 124,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 16,
top 83,
bottom 77,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 18,
top 84,
bottom 78,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 7,
top 67,
bottom 91,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 8,
top 68,
bottom 92,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 9,
top 69,
bottom 93,
below 129,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 10,
top 70,
bottom 94,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 11,
top 71,
bottom 95,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 12,
top 72,
bottom 96,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 25,
top 85,
bottom 67,
below 133,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 26,
top 86,
bottom 68,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 81,
above 27,
top 87,
bottom 69,
below 135,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 28,
top 88,
bottom 70,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 29,
top 89,
bottom 71,
below 137,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 30,
top 90,
bottom 72,
below 138,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 85,
above 7,
top 49,
bottom 79,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 8,
top 50,
bottom 80,
below 140,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 9,
top 51,
bottom 81,
below 141,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 88,
above 10,
top 52,
bottom 82,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 89,
above 11,
top 53,
bottom 83,
below 143,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 90,
above 12,
top 54,
bottom 84,
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,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192
},
conformers {
{
x {
{ 95719, 10, -4 },
{ 87058, 10, -4 },
{ 13902, 10, -3 },
{ 95719, 10, -4 },
{ 1217, 10, -2 },
{ 13036, 10, -3 },
{ 77596, 10, -4 },
{ 123792, 10, -4 },
{ 68936, 10, -4 },
{ 15505, 10, -3 },
{ 12907, 10, -3 },
{ 97009, 10, -4 },
{ 95719, 10, -4 },
{ 87058, 10, -4 },
{ 13036, 10, -3 },
{ 104379, 10, -4 },
{ 13036, 10, -3 },
{ 1217, 10, -2 },
{ 95719, 10, -4 },
{ 104379, 10, -4 },
{ 87058, 10, -4 },
{ 13902, 10, -3 },
{ 13036, 10, -3 },
{ 113039, 10, -4 },
{ 7449, 10, -3 },
{ 147515, 10, -4 },
{ 6583, 10, -3 },
{ 14422, 10, -3 },
{ 108453, 10, -4 },
{ 116232, 10, -4 },
{ 93131, 10, -4 },
{ 77399, 10, -4 },
{ 148679, 10, -4 },
{ 91493, 10, -4 },
{ 127435, 10, -4 },
{ 134586, 10, -4 },
{ 8606, 10, -3 },
{ 8447, 10, -3 },
{ 141608, 10, -4 },
{ 10279, 10, -3 },
{ 114629, 10, -4 },
{ 137431, 10, -4 },
{ 6176, 10, -3 },
{ 153679, 10, -4 },
{ 531, 10, -2 },
{ 16832, 10, -3 },
{ 115019, 10, -4 },
{ 7606, 10, -3 },
{ 6176, 10, -3 },
{ 138679, 10, -4 },
{ 531, 10, -2 },
{ 15966, 10, -3 },
{ 130019, 10, -4 },
{ 9606, 10, -3 },
{ 4676, 10, -3 },
{ 153679, 10, -4 },
{ 381, 10, -2 },
{ 17698, 10, -3 },
{ 130019, 10, -4 },
{ 8106, 10, -3 },
{ 3176, 10, -3 },
{ 153679, 10, -4 },
{ 231, 10, -2 },
{ 18564, 10, -3 },
{ 145019, 10, -4 },
{ 8106, 10, -3 },
{ 87058, 10, -4 },
{ 13036, 10, -3 },
{ 78398, 10, -4 },
{ 13902, 10, -3 },
{ 113039, 10, -4 },
{ 113039, 10, -4 },
{ 87058, 10, -4 },
{ 1217, 10, -2 },
{ 78398, 10, -4 },
{ 14768, 10, -3 },
{ 1217, 10, -2 },
{ 104379, 10, -4 },
{ 77596, 10, -4 },
{ 13773, 10, -3 },
{ 68936, 10, -4 },
{ 141112, 10, -4 },
{ 115131, 10, -4 },
{ 110947, 10, -4 },
{ 7176, 10, -3 },
{ 133679, 10, -4 },
{ 631, 10, -2 },
{ 150999, 10, -4 },
{ 125019, 10, -4 },
{ 10106, 10, -3 },
{ 95719, 10, -4 },
{ 113039, 10, -4 },
{ 87058, 10, -4 },
{ 14768, 10, -3 },
{ 1217, 10, -2 },
{ 104379, 10, -4 },
{ 5676, 10, -3 },
{ 133679, 10, -4 },
{ 481, 10, -2 },
{ 15966, 10, -3 },
{ 140019, 10, -4 },
{ 10106, 10, -3 },
{ 5676, 10, -3 },
{ 148679, 10, -4 },
{ 481, 10, -2 },
{ 16832, 10, -3 },
{ 125019, 10, -4 },
{ 8606, 10, -3 },
{ 4676, 10, -3 },
{ 138679, 10, -4 },
{ 381, 10, -2 },
{ 16832, 10, -3 },
{ 145019, 10, -4 },
{ 9606, 10, -3 },
{ 4176, 10, -3 },
{ 148679, 10, -4 },
{ 331, 10, -2 },
{ 17698, 10, -3 },
{ 140019, 10, -4 },
{ 8606, 10, -3 },
{ 86159, 10, -4 },
{ 138129, 10, -4 },
{ 77499, 10, -4 },
{ 13215, 10, -3 },
{ 106169, 10, -4 },
{ 119909, 10, -4 },
{ 86159, 10, -4 },
{ 114829, 10, -4 },
{ 77499, 10, -4 },
{ 15545, 10, -3 },
{ 129469, 10, -4 },
{ 96609, 10, -4 },
{ 71471, 10, -4 },
{ 141625, 10, -4 },
{ 62811, 10, -4 },
{ 135127, 10, -4 },
{ 109139, 10, -4 },
{ 117055, 10, -4 },
{ 68943, 10, -4 },
{ 130304, 10, -4 },
{ 60283, 10, -4 },
{ 149086, 10, -4 },
{ 13121, 10, -3 },
{ 104435, 10, -4 },
{ 101825, 10, -4 },
{ 97839, 10, -4 },
{ 109054, 10, -4 },
{ 117025, 10, -4 },
{ 93164, 10, -4 },
{ 89179, 10, -4 },
{ 153786, 10, -4 },
{ 149801, 10, -4 },
{ 119579, 10, -4 },
{ 115594, 10, -4 },
{ 102259, 10, -4 },
{ 98273, 10, -4 },
{ 7863, 10, -3 },
{ 149441, 10, -4 },
{ 59763, 10, -4 },
{ 148834, 10, -4 },
{ 110379, 10, -4 },
{ 113312, 10, -4 },
{ 5986, 10, -3 },
{ 127479, 10, -4 },
{ 512, 10, -2 },
{ 154291, 10, -4 },
{ 143119, 10, -4 },
{ 10726, 10, -3 },
{ 97515, 10, -4 },
{ 73015, 10, -4 },
{ 153063, 10, -4 },
{ 95049, 10, -4 },
{ 124816, 10, -4 },
{ 13103, 10, -3 },
{ 4366, 10, -3 },
{ 135579, 10, -4 },
{ 35, 10, -1 },
{ 16832, 10, -3 },
{ 151219, 10, -4 },
{ 9916, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 150579, 10, -4 },
{ 159879, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 18564, 10, -3 },
{ 19101, 10, -3 },
{ 141919, 10, -4 },
{ 151219, 10, -4 },
{ 7486, 10, -3 },
{ 8416, 10, -3 }
},
y {
{ 425, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ -475, 10, -2 },
{ -25, 10, -2 },
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{ -6289, 10, -3 },
{ -68259, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
59,
60,
60,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
97,
98,
99,
100,
101,
102,
109,
110,
111,
112,
113,
114
},
aid2 {
97,
103,
98,
104,
99,
105,
100,
106,
101,
107,
102,
108,
103,
115,
104,
116,
105,
117,
106,
118,
107,
119,
108,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
25,
26,
27,
28,
29,
30,
49,
50,
51,
52,
53,
54,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120
}
}
}
}
}
},
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 { 404, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 42
},
{
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 18
},
{
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 6
},
{
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 '00000371F07FFE038000000000000000000000000001224489122040
81020000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
000000000000000000'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 "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)-17,26,35,44,53-pentakis(4-amino
-2-oxo-pyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,21
,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecao
xa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphahepta
cyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-8-yl]pyrimidin
-2-one"
},
{
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 "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)-17,26,35,44,53-pentakis(4-amino
-2-oxo-1-pyrimidinyl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,21,
30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaox
a-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptac
yclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-8-yl]-2-pyrimid
inone"
},
{
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 "4-amino-1-[(1S,6R,8R,9R,10S
,15R,17R,18R,19S,24R,26R,27R<
/I>,28S,33R,35R,36R,37S,42R,44R,45R,46S,51R,53R,54R)-17,26,35,44,53-pent
akis(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydr
oxy-3,12,21,30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,5
2-octadecaoxa-3λ5,12λ5,21λ5,30λ5,39λ5,48λ5-hexap
hosphaheptacyclo[49.3.0.06,10.015,19.024,28.0
33,37.042,46]tetrapentacontan-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 "2021.05.07"
},
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)-17,26,35,44,53-pentakis(4-amino
-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,21,
30,39,48-hexaoxo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadecaox
a-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphaheptac
yclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-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 "2021.05.07"
},
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)-17,26,35,44,53-pentakis(4-azan
yl-2-oxidanylidene-pyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecakis
(oxidanyl)-3,12,21,30,39,48-hexakis(oxidanylidene)-2,4,7,11,13,16,20,22,25,29,
31,34,38,40,43,47,49,52-octadecaoxa-3lambda5,12lambda5,21lambda5,30lambda5,39l
ambda5,48lambda5-hexaphosphaheptacyclo[49.3.0.06,10.015,19.024,28.033,37.042,4
6]tetrapentacontan-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 "2021.05.07"
},
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)-17,26,35,44,53-pentakis(4-amino
-2-keto-pyrimidin-1-yl)-3,9,12,18,21,27,30,36,39,45,48,54-dodecahydroxy-3,12,2
1,30,39,48-hexaketo-2,4,7,11,13,16,20,22,25,29,31,34,38,40,43,47,49,52-octadec
aoxa-3lambda5,12lambda5,21lambda5,30lambda5,39lambda5,48lambda5-hexaphosphahep
tacyclo[49.3.0.06,10.015,19.024,28.033,37.042,46]tetrapentacontan-8-yl]pyrimid
in-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C54H72N18O42P6/c55-25-1-7-67(49(79)61-25)43-31(73
)37-19(103-43)13-97-116(87,88)110-38-21(105-44(32(38)74)68-8-2-26(56)62-50(68)
80)15-99-118(91,92)112-40-23(107-46(34(40)76)70-10-4-28(58)64-52(70)82)17-101-
120(95,96)114-42-24(108-48(36(42)78)72-12-6-30(60)66-54(72)84)18-102-119(93,94
)113-41-22(106-47(35(41)77)71-11-5-29(59)65-53(71)83)16-100-117(89,90)111-39-2
0(14-98-115(85,86)109-37)104-45(33(39)75)69-9-3-27(57)63-51(69)81/h1-12,19-24,
31-48,73-78H,13-18H2,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H2
,55,61,79)(H2,56,62,80)(H2,57,63,81)(H2,58,64,82)(H2,59,65,83)(H2,60,66,84)/t1
9-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-
,45-,46-,47-,48-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WHFIGMDRVSNLQM-HLBVCWJUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -197, 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 "1830.2477204"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C54H72N18O42P6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1831.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)(O1)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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)(O1)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 "2021.05.07"
},
value fval { 864, 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 "1830.2477204"
}
},
count {
heavy-atom 120,
atom-chiral 24,
atom-chiral-def 24,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}