PC-Compounds ::= {
{
id {
id cid 10486526
},
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
},
element {
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
29,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
58,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
73,
73,
74,
74,
75,
75,
76,
76
},
aid2 {
10,
13,
21,
25,
9,
14,
22,
26,
12,
15,
23,
27,
11,
16,
24,
28,
49,
57,
50,
58,
51,
59,
52,
60,
45,
46,
47,
48,
61,
63,
62,
64,
53,
105,
54,
106,
55,
107,
56,
108,
113,
114,
115,
116,
69,
70,
71,
72,
57,
65,
69,
58,
66,
70,
59,
67,
71,
60,
68,
72,
69,
77,
70,
78,
71,
79,
72,
80,
77,
121,
122,
78,
123,
124,
79,
125,
126,
80,
127,
128,
49,
53,
81,
50,
54,
82,
51,
55,
83,
52,
56,
84,
61,
85,
62,
86,
63,
87,
64,
88,
57,
89,
58,
90,
59,
91,
60,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
73,
109,
74,
110,
75,
111,
76,
112,
77,
117,
78,
118,
79,
119,
80,
120
},
order {
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,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 45,
above 9,
top 53,
bottom 49,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 10,
top 54,
bottom 50,
below 82,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 11,
top 55,
bottom 51,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 12,
top 56,
bottom 52,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 5,
top 45,
bottom 61,
below 85,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 6,
top 46,
bottom 62,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 7,
top 47,
bottom 63,
below 87,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 8,
top 48,
bottom 64,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 17,
top 57,
bottom 45,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 18,
top 58,
bottom 46,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 19,
top 59,
bottom 47,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 20,
top 60,
bottom 48,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 5,
top 33,
bottom 53,
below 93,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 6,
top 34,
bottom 54,
below 94,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 7,
top 35,
bottom 55,
below 95,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 8,
top 36,
bottom 56,
below 96,
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
},
conformers {
{
x {
{ 34043, 10, -4 },
{ 66613, 10, -4 },
{ 77345, 10, -4 },
{ 68684, 10, -4 },
{ 52292, 10, -4 },
{ 72506, 10, -4 },
{ 54892, 10, -4 },
{ 95355, 10, -4 },
{ 60024, 10, -4 },
{ 42704, 10, -4 },
{ 61613, 10, -4 },
{ 79933, 10, -4 },
{ 34043, 10, -4 },
{ 61613, 10, -4 },
{ 68684, 10, -4 },
{ 68684, 10, -4 },
{ 82036, 10, -4 },
{ 44904, 10, -4 },
{ 73302, 10, -4 },
{ 104981, 10, -4 },
{ 24384, 10, -4 },
{ 76401, 10, -4 },
{ 86583, 10, -4 },
{ 78447, 10, -4 },
{ 31455, 10, -4 },
{ 74064, 10, -4 },
{ 81962, 10, -4 },
{ 72511, 10, -4 },
{ 483, 10, -2 },
{ 84151, 10, -4 },
{ 58859, 10, -4 },
{ 117217, 10, -4 },
{ 65357, 10, -4 },
{ 7649, 10, -3 },
{ 73858, 10, -4 },
{ 112734, 10, -4 },
{ 54224, 10, -4 },
{ 93548, 10, -4 },
{ 73858, 10, -4 },
{ 129465, 10, -4 },
{ 60148, 10, -4 },
{ 104681, 10, -4 },
{ 88858, 10, -4 },
{ 141712, 10, -4 },
{ 60024, 10, -4 },
{ 51364, 10, -4 },
{ 51613, 10, -4 },
{ 89592, 10, -4 },
{ 51364, 10, -4 },
{ 60024, 10, -4 },
{ 46613, 10, -4 },
{ 87004, 10, -4 },
{ 72506, 10, -4 },
{ 52292, 10, -4 },
{ 66562, 10, -4 },
{ 9952, 10, -3 },
{ 67094, 10, -4 },
{ 67094, 10, -4 },
{ 68858, 10, -4 },
{ 103075, 10, -4 },
{ 42704, 10, -4 },
{ 60024, 10, -4 },
{ 51613, 10, -4 },
{ 77345, 10, -4 },
{ 73017, 10, -4 },
{ 78227, 10, -4 },
{ 83858, 10, -4 },
{ 115322, 10, -4 },
{ 5596, 10, -3 },
{ 84151, 10, -4 },
{ 68858, 10, -4 },
{ 119805, 10, -4 },
{ 71281, 10, -4 },
{ 87624, 10, -4 },
{ 88858, 10, -4 },
{ 124982, 10, -4 },
{ 61884, 10, -4 },
{ 95284, 10, -4 },
{ 83858, 10, -4 },
{ 132053, 10, -4 },
{ 67514, 10, -4 },
{ 44138, 10, -4 },
{ 47363, 10, -4 },
{ 90491, 10, -4 },
{ 44138, 10, -4 },
{ 67514, 10, -4 },
{ 38113, 10, -4 },
{ 83557, 10, -4 },
{ 76752, 10, -4 },
{ 46545, 10, -4 },
{ 64236, 10, -4 },
{ 96432, 10, -4 },
{ 73065, 10, -4 },
{ 65551, 10, -4 },
{ 74706, 10, -4 },
{ 107226, 10, -4 },
{ 38718, 10, -4 },
{ 46689, 10, -4 },
{ 57904, 10, -4 },
{ 53918, 10, -4 },
{ 45787, 10, -4 },
{ 5269, 10, -3 },
{ 80445, 10, -4 },
{ 7296, 10, -3 },
{ 7598, 10, -3 },
{ 38996, 10, -4 },
{ 71424, 10, -4 },
{ 111172, 10, -4 },
{ 78844, 10, -4 },
{ 73477, 10, -4 },
{ 86958, 10, -4 },
{ 110938, 10, -4 },
{ 2, 10, 0 },
{ 80232, 10, -4 },
{ 91502, 10, -4 },
{ 82636, 10, -4 },
{ 7603, 10, -3 },
{ 887, 10, -2 },
{ 95058, 10, -4 },
{ 126586, 10, -4 },
{ 64897, 10, -4 },
{ 54322, 10, -4 },
{ 105758, 10, -4 },
{ 109431, 10, -4 },
{ 85758, 10, -4 },
{ 95058, 10, -4 },
{ 143317, 10, -4 },
{ 146096, 10, -4 }
},
y {
{ 15754, 10, -4 },
{ -19296, 10, -4 },
{ 30754, 10, -4 },
{ -3565, 10, -4 },
{ 20703, 10, -4 },
{ 12475, 10, -4 },
{ -31778, 10, -4 },
{ 3455, 10, -4 },
{ -9246, 10, -4 },
{ 20754, 10, -4 },
{ -10636, 10, -4 },
{ 21094, 10, -4 },
{ 5754, 10, -4 },
{ -27956, 10, -4 },
{ 35754, 10, -4 },
{ 6435, 10, -4 },
{ 6004, 10, -4 },
{ -5935, 10, -4 },
{ -4176, 10, -4 },
{ 27378, 10, -4 },
{ 18342, 10, -4 },
{ -21347, 10, -4 },
{ 34581, 10, -4 },
{ -14, 10, -2 },
{ 25413, 10, -4 },
{ -25966, 10, -4 },
{ 39624, 10, -4 },
{ -12804, 10, -4 },
{ 29839, 10, -4 },
{ 11517, 10, -4 },
{ -43686, 10, -4 },
{ 23859, 10, -4 },
{ 32846, 10, -4 },
{ -4911, 10, -4 },
{ -35026, 10, -4 },
{ 7129, 10, -4 },
{ 46115, 10, -4 },
{ -1903, 10, -4 },
{ -52346, 10, -4 },
{ 11612, 10, -4 },
{ 62391, 10, -4 },
{ -15172, 10, -4 },
{ -61006, 10, -4 },
{ -636, 10, -4 },
{ 754, 10, -4 },
{ 15754, 10, -4 },
{ -10636, 10, -4 },
{ 18506, 10, -4 },
{ 5754, 10, -4 },
{ 20754, 10, -4 },
{ -19296, 10, -4 },
{ 8847, 10, -4 },
{ 9032, 10, -4 },
{ 805, 10, -4 },
{ -11564, 10, -4 },
{ 19001, 10, -4 },
{ 22998, 10, -4 },
{ -1491, 10, -4 },
{ -26366, 10, -4 },
{ 9717, 10, -4 },
{ 754, 10, -4 },
{ 30754, 10, -4 },
{ -27956, 10, -4 },
{ 11435, 10, -4 },
{ 39274, 10, -4 },
{ -14759, 10, -4 },
{ -35026, 10, -4 },
{ -253, 10, -3 },
{ 36267, 10, -4 },
{ 1516, 10, -4 },
{ -43686, 10, -4 },
{ 142, 10, -2 },
{ 49122, 10, -4 },
{ -18179, 10, -4 },
{ -43686, 10, -4 },
{ -5118, 10, -4 },
{ 52542, 10, -4 },
{ -11751, 10, -4 },
{ -52346, 10, -4 },
{ 1953, 10, -4 },
{ -3266, 10, -4 },
{ 11278, 10, -4 },
{ -3275, 10, -4 },
{ 26959, 10, -4 },
{ 1023, 10, -3 },
{ 24773, 10, -4 },
{ -19296, 10, -4 },
{ 1077, 10, -4 },
{ 1355, 10, -3 },
{ 3131, 10, -4 },
{ -5817, 10, -4 },
{ 24377, 10, -4 },
{ 24665, 10, -4 },
{ -7496, 10, -4 },
{ -24305, 10, -4 },
{ 14323, 10, -4 },
{ -3996, 10, -4 },
{ -3996, 10, -4 },
{ 3658, 10, -3 },
{ 29677, 10, -4 },
{ -30077, 10, -4 },
{ -34062, 10, -4 },
{ 16805, 10, -4 },
{ 15819, 10, -4 },
{ 4675, 10, -4 },
{ -4057, 10, -4 },
{ 1732, 10, -4 },
{ 27043, 10, -4 },
{ 37154, 10, -4 },
{ -18744, 10, -4 },
{ -29656, 10, -4 },
{ -6914, 10, -4 },
{ 13958, 10, -4 },
{ -26222, 10, -4 },
{ 30806, 10, -4 },
{ -5972, 10, -4 },
{ 53108, 10, -4 },
{ -24285, 10, -4 },
{ -43686, 10, -4 },
{ -11107, 10, -4 },
{ 66376, 10, -4 },
{ 64511, 10, -4 },
{ -21277, 10, -4 },
{ -11186, 10, -4 },
{ -66376, 10, -4 },
{ -61006, 10, -4 },
{ -6624, 10, -4 },
{ 3748, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
65,
66,
67,
68,
73,
74,
75,
76
},
aid2 {
65,
69,
66,
70,
67,
71,
68,
72,
69,
77,
70,
78,
71,
79,
72,
80,
81,
82,
83,
84,
85,
86,
87,
88,
17,
18,
19,
20,
33,
34,
35,
36,
73,
74,
75,
76,
77,
78,
79,
80
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 258, 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 "2021.10.14"
},
value ival 28
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
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 "2021.10.14"
},
value binary '00000371F07FFE038000000000000000000000000001224489002040
81000000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108310020080000E4000071602130000F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
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)-17,26,35-tris(4-amino-2-oxo-pyrimidin-1-yl)-3,9,12,18,21,27,30,
36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-
3lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015
,19.024,28]hexatriacontan-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 "2021.10.14"
},
value sval "4-amino-1-[(1S,6R,8R,9R,10S,15R,17R,18R,19S,24R,26R,27R,28
S,33R,35R,36R)-17,26,35-tris(4-amino-2-oxo-1-pyrimidinyl)-3,9,12,18,21,27,30,3
6-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3
lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015,
19.024,28]hexatriacontan-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)-17,26,35-tris(4-amino-2-oxopy
rimidin-1-yl)-3,9,12,18,21,27,30,36-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,1
3,16,20,22,25,29,31,34-dodecaoxa-3λ5,12λ5,
21λ5,30λ5-tetraphosphapentacyclo[31.3.0.0<
SUP>6,10.015,19.024,28]hexatriacontan-8-yl]pyrimid
in-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)-17,26,35-tris(4-amino-2-oxopyrimidin-1-yl)-3,9,12,18,21,27,30,3
6-octahydroxy-3,12,21,30-tetraoxo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaoxa-3
lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.015,
19.024,28]hexatriacontan-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)-17,26,35-tris(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,9,12,
18,21,27,30,36-octakis(oxidanyl)-3,12,21,30-tetrakis(oxidanylidene)-2,4,7,11,1
3,16,20,22,25,29,31,34-dodecaoxa-3lambda5,12lambda5,21lambda5,30lambda5-tetrap
hosphapentacyclo[31.3.0.06,10.015,19.024,28]hexatriacontan-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)-17,26,35-tris(4-amino-2-keto-pyrimidin-1-yl)-3,9,12,18,21,27,30
,36-octahydroxy-3,12,21,30-tetraketo-2,4,7,11,13,16,20,22,25,29,31,34-dodecaox
a-3lambda5,12lambda5,21lambda5,30lambda5-tetraphosphapentacyclo[31.3.0.06,10.0
15,19.024,28]hexatriacontan-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/C36H48N12O28P4/c37-17-1-5-45(33(53)41-17)29-21(49
)25-13(69-29)9-65-78(59,60)74-26-15(71-30(22(26)50)46-6-2-18(38)42-34(46)54)11
-67-80(63,64)76-28-16(72-32(24(28)52)48-8-4-20(40)44-36(48)56)12-68-79(61,62)7
5-27-14(10-66-77(57,58)73-25)70-31(23(27)51)47-7-3-19(39)43-35(47)55/h1-8,13-1
6,21-32,49-52H,9-12H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H2,37,41,53)(H2,38,
42,54)(H2,39,43,55)(H2,40,44,56)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,
28-,29-,30-,31-,32-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HPLJMDRYPAYXQA-ROOKQUTLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -131, 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 "1220.16514691"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C36H48N12O28P4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1220.7"
},
{
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)(O1)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)(O1)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 { 576, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1220.16514691"
}
},
count {
heavy-atom 80,
atom-chiral 16,
atom-chiral-def 16,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}