PC-Compounds ::= {
{
id {
id cid 71296064
},
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
},
element {
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,
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,
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,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
14,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
25,
25,
26,
27,
30,
31,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
45,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
62,
63,
63,
64,
64,
65,
66,
66,
67,
68,
69,
69,
69,
70,
70,
71,
71,
72,
73,
73,
74,
74,
75,
75,
76,
76,
76,
77,
77,
78,
78,
79,
80,
80,
81,
81,
83,
83,
85,
85,
87,
87,
89,
89,
90,
90,
91,
91,
92,
92,
94,
94,
98,
98,
100,
100
},
aid2 {
10,
14,
26,
28,
9,
15,
27,
29,
13,
18,
30,
32,
12,
22,
31,
33,
24,
40,
41,
44,
59,
65,
61,
67,
64,
68,
57,
58,
71,
72,
62,
69,
73,
75,
60,
132,
63,
133,
74,
76,
79,
66,
134,
70,
135,
81,
77,
140,
80,
78,
141,
142,
143,
151,
152,
82,
84,
86,
88,
93,
95,
157,
158,
96,
97,
99,
101,
65,
82,
83,
67,
84,
85,
68,
86,
87,
72,
88,
89,
79,
93,
94,
82,
95,
144,
84,
96,
146,
86,
97,
148,
88,
99,
153,
93,
101,
155,
59,
60,
102,
61,
63,
103,
73,
104,
65,
105,
74,
106,
64,
66,
107,
67,
108,
75,
109,
110,
68,
111,
112,
113,
70,
71,
114,
72,
115,
80,
116,
117,
118,
119,
120,
121,
122,
123,
77,
81,
124,
78,
125,
79,
126,
127,
128,
129,
130,
131,
90,
136,
91,
137,
92,
138,
98,
139,
95,
145,
96,
147,
97,
149,
100,
150,
99,
154,
101,
156
},
order {
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,
double,
double,
double,
double,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 57,
above 9,
top 60,
bottom 59,
below 102,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 10,
top 63,
bottom 61,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 6,
top 57,
bottom 73,
below 104,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 16,
top 65,
bottom 57,
below 105,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 58,
bottom 74,
below 106,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 12,
top 66,
bottom 64,
below 107,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 17,
top 67,
bottom 58,
below 108,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 8,
top 62,
bottom 75,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 6,
top 47,
bottom 60,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 20,
top 68,
bottom 62,
below 111,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 7,
top 48,
bottom 63,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 8,
top 49,
bottom 66,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 13,
top 70,
bottom 71,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 21,
top 72,
bottom 69,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 11,
top 69,
bottom 80,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 11,
top 50,
bottom 70,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 76,
above 19,
top 77,
bottom 81,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 77,
above 23,
top 78,
bottom 76,
below 125,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 78,
above 25,
top 79,
bottom 77,
below 126,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 19,
top 51,
bottom 78,
below 127,
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
},
conformers {
{
x {
{ 125412, 10, -4 },
{ 92833, 10, -4 },
{ 172936, 10, -4 },
{ 85812, 10, -4 },
{ 191502, 10, -4 },
{ 92952, 10, -4 },
{ 154325, 10, -4 },
{ 61132, 10, -4 },
{ 98711, 10, -4 },
{ 135357, 10, -4 },
{ 203541, 10, -4 },
{ 83733, 10, -4 },
{ 178814, 10, -4 },
{ 115467, 10, -4 },
{ 86956, 10, -4 },
{ 77431, 10, -4 },
{ 128634, 10, -4 },
{ 167058, 10, -4 },
{ 77553, 10, -4 },
{ 66132, 10, -4 },
{ 193371, 10, -4 },
{ 76031, 10, -4 },
{ 94577, 10, -4 },
{ 19557, 10, -3 },
{ 103426, 10, -4 },
{ 124367, 10, -4 },
{ 84743, 10, -4 },
{ 126457, 10, -4 },
{ 100924, 10, -4 },
{ 181026, 10, -4 },
{ 95594, 10, -4 },
{ 164846, 10, -4 },
{ 87891, 10, -4 },
{ 83817, 10, -4 },
{ 163556, 10, -4 },
{ 43179, 10, -4 },
{ 204586, 10, -4 },
{ 70033, 10, -4 },
{ 49176, 10, -4 },
{ 200638, 10, -4 },
{ 187435, 10, -4 },
{ 146235, 10, -4 },
{ 2, 10, 0 },
{ 182367, 10, -4 },
{ 239227, 10, -4 },
{ 90394, 10, -4 },
{ 75157, 10, -4 },
{ 146235, 10, -4 },
{ 48532, 10, -4 },
{ 213246, 10, -4 },
{ 87258, 10, -4 },
{ 66497, 10, -4 },
{ 154895, 10, -4 },
{ 3159, 10, -3 },
{ 221906, 10, -4 },
{ 80214, 10, -4 },
{ 94644, 10, -4 },
{ 141235, 10, -4 },
{ 99644, 10, -4 },
{ 84862, 10, -4 },
{ 151235, 10, -4 },
{ 74223, 10, -4 },
{ 138145, 10, -4 },
{ 71132, 10, -4 },
{ 83817, 10, -4 },
{ 66132, 10, -4 },
{ 146235, 10, -4 },
{ 58042, 10, -4 },
{ 188759, 10, -4 },
{ 19545, 10, -3 },
{ 193759, 10, -4 },
{ 204586, 10, -4 },
{ 109589, 10, -4 },
{ 157113, 10, -4 },
{ 7701, 10, -3 },
{ 79632, 10, -4 },
{ 89577, 10, -4 },
{ 93644, 10, -4 },
{ 86213, 10, -4 },
{ 189692, 10, -4 },
{ 72941, 10, -4 },
{ 75157, 10, -4 },
{ 66497, 10, -4 },
{ 154895, 10, -4 },
{ 137575, 10, -4 },
{ 411, 10, -2 },
{ 46453, 10, -4 },
{ 213246, 10, -4 },
{ 221906, 10, -4 },
{ 57836, 10, -4 },
{ 137575, 10, -4 },
{ 36942, 10, -4 },
{ 79168, 10, -4 },
{ 96394, 10, -4 },
{ 57836, 10, -4 },
{ 146235, 10, -4 },
{ 29511, 10, -4 },
{ 230567, 10, -4 },
{ 230567, 10, -4 },
{ 97439, 10, -4 },
{ 89349, 10, -4 },
{ 100835, 10, -4 },
{ 135112, 10, -4 },
{ 101866, 10, -4 },
{ 86467, 10, -4 },
{ 157359, 10, -4 },
{ 78607, 10, -4 },
{ 137175, 10, -4 },
{ 68318, 10, -4 },
{ 84142, 10, -4 },
{ 71657, 10, -4 },
{ 140711, 10, -4 },
{ 53658, 10, -4 },
{ 185382, 10, -4 },
{ 189462, 10, -4 },
{ 197661, 10, -4 },
{ 204261, 10, -4 },
{ 10788, 10, -3 },
{ 115162, 10, -4 },
{ 151541, 10, -4 },
{ 158822, 10, -4 },
{ 71438, 10, -4 },
{ 78719, 10, -4 },
{ 73643, 10, -4 },
{ 95769, 10, -4 },
{ 95249, 10, -4 },
{ 92001, 10, -4 },
{ 185385, 10, -4 },
{ 184552, 10, -4 },
{ 69124, 10, -4 },
{ 67466, 10, -4 },
{ 71534, 10, -4 },
{ 124027, 10, -4 },
{ 60763, 10, -4 },
{ 187475, 10, -4 },
{ 66497, 10, -4 },
{ 132206, 10, -4 },
{ 5106, 10, -3 },
{ 221906, 10, -4 },
{ 100777, 10, -4 },
{ 107575, 10, -4 },
{ 129383, 10, -4 },
{ 79079, 10, -4 },
{ 66497, 10, -4 },
{ 52467, 10, -4 },
{ 160265, 10, -4 },
{ 132206, 10, -4 },
{ 26982, 10, -4 },
{ 35653, 10, -4 },
{ 10141, 10, -3 },
{ 180378, 10, -4 },
{ 99742, 10, -4 },
{ 221906, 10, -4 },
{ 235936, 10, -4 },
{ 75198, 10, -4 },
{ 103103, 10, -4 },
{ 201286, 10, -4 },
{ 191079, 10, -4 }
},
y {
{ -43144, 10, -4 },
{ -23258, 10, -4 },
{ -51234, 10, -4 },
{ 1426, 10, -3 },
{ -23258, 10, -4 },
{ -56575, 10, -4 },
{ -26588, 10, -4 },
{ -8123, 10, -4 },
{ -31348, 10, -4 },
{ -44189, 10, -4 },
{ -51698, 10, -4 },
{ 4478, 10, -4 },
{ -59324, 10, -4 },
{ -42099, 10, -4 },
{ -15168, 10, -4 },
{ -35871, 10, -4 },
{ -23498, 10, -4 },
{ -43144, 10, -4 },
{ 43062, 10, -4 },
{ 17266, 10, -4 },
{ -75492, 10, -4 },
{ 16339, 10, -4 },
{ 23575, 10, -4 },
{ -32393, 10, -4 },
{ 4345, 10, -3 },
{ -53089, 10, -4 },
{ -29136, 10, -4 },
{ -33199, 10, -4 },
{ -1738, 10, -3 },
{ -45356, 10, -4 },
{ 1218, 10, -3 },
{ -57112, 10, -4 },
{ 24041, 10, -4 },
{ -72508, 10, -4 },
{ -10711, 10, -4 },
{ -11995, 10, -4 },
{ -81643, 10, -4 },
{ 59818, 10, -4 },
{ -72508, 10, -4 },
{ -1919, 10, -3 },
{ -14122, 10, -4 },
{ 19289, 10, -4 },
{ 13749, 10, -4 },
{ -27325, 10, -4 },
{ -81643, 10, -4 },
{ 87843, 10, -4 },
{ -57508, 10, -4 },
{ -10711, 10, -4 },
{ 4478, 10, -4 },
{ -66643, 10, -4 },
{ 58007, 10, -4 },
{ -72508, 10, -4 },
{ 4289, 10, -4 },
{ 877, 10, -4 },
{ -81643, 10, -4 },
{ 7383, 10, -3 },
{ -40483, 10, -4 },
{ -36099, 10, -4 },
{ -49144, 10, -4 },
{ -42562, 10, -4 },
{ -36099, 10, -4 },
{ 1388, 10, -4 },
{ -26588, 10, -4 },
{ -8123, 10, -4 },
{ -52508, 10, -4 },
{ 7266, 10, -4 },
{ -20711, 10, -4 },
{ 1388, 10, -4 },
{ -58279, 10, -4 },
{ -6571, 10, -3 },
{ -49619, 10, -4 },
{ -61643, 10, -4 },
{ -50189, 10, -4 },
{ -44189, 10, -4 },
{ -16213, 10, -4 },
{ 33281, 10, -4 },
{ 32235, 10, -4 },
{ 41371, 10, -4 },
{ 48062, 10, -4 },
{ -40483, 10, -4 },
{ 25849, 10, -4 },
{ -67508, 10, -4 },
{ -52508, 10, -4 },
{ -5711, 10, -4 },
{ -5711, 10, -4 },
{ -2213, 10, -4 },
{ 1426, 10, -3 },
{ -76643, 10, -4 },
{ -61643, 10, -4 },
{ -57508, 10, -4 },
{ 4289, 10, -4 },
{ 1735, 10, -3 },
{ 63885, 10, -4 },
{ 62075, 10, -4 },
{ -67508, 10, -4 },
{ 9289, 10, -4 },
{ 10658, 10, -4 },
{ -66643, 10, -4 },
{ -76643, 10, -4 },
{ 7202, 10, -3 },
{ 77898, 10, -4 },
{ -40159, 10, -4 },
{ -35129, 10, -4 },
{ -54932, 10, -4 },
{ -36574, 10, -4 },
{ -35129, 10, -4 },
{ -2996, 10, -4 },
{ -20465, 10, -4 },
{ -13647, 10, -4 },
{ -58699, 10, -4 },
{ 1008, 10, -3 },
{ -17896, 10, -4 },
{ -2996, 10, -4 },
{ -53079, 10, -4 },
{ -67315, 10, -4 },
{ -448, 10, -2 },
{ -67835, 10, -4 },
{ -56149, 10, -4 },
{ -52907, 10, -4 },
{ -46907, 10, -4 },
{ -50149, 10, -4 },
{ -18931, 10, -4 },
{ -22173, 10, -4 },
{ 34885, 10, -4 },
{ 3256, 10, -3 },
{ 4736, 10, -3 },
{ 50284, 10, -4 },
{ -36023, 10, -4 },
{ -4395, 10, -3 },
{ 30735, 10, -4 },
{ 22939, 10, -4 },
{ -37787, 10, -4 },
{ -27647, 10, -4 },
{ 20366, 10, -4 },
{ -77408, 10, -4 },
{ -46308, 10, -4 },
{ -8811, 10, -4 },
{ 18408, 10, -4 },
{ -55443, 10, -4 },
{ 23575, 10, -4 },
{ 38842, 10, -4 },
{ -56733, 10, -4 },
{ -26614, 10, -4 },
{ -78708, 10, -4 },
{ -54408, 10, -4 },
{ 7389, 10, -4 },
{ 7389, 10, -4 },
{ -3272, 10, -4 },
{ 23414, 10, -4 },
{ 5843, 10, -3 },
{ -3919, 10, -3 },
{ 16788, 10, -4 },
{ -87843, 10, -4 },
{ -63543, 10, -4 },
{ 77475, 10, -4 },
{ 74542, 10, -4 },
{ -13024, 10, -4 },
{ -9106, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
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wedge-up,
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wedge-up,
wedge-up,
wedge-up,
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wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
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76,
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83,
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90,
91,
92,
94,
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100
},
aid2 {
82,
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85,
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82,
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51,
90,
91,
92,
98,
95,
96,
97,
100,
99,
101
}
}
}
}
}
},
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 { 375, 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 41
},
{
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 17
},
{
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 28
},
{
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
81020000000000000000001E00100820000814E18006010003C007108840215650808000000002
000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000
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 "[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-t
etrahydrofuran-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyr
imidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)
-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3
-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydro
xy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl
]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2
-oxolanyl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-
pyrimidinyl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-[[[(2R,3S,4R,5R)
-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(phosphonooxymethyl)-3-oxolanyl]oxy-h
ydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymeth
yl]-4-hydroxy-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-3-oxolanyl
] hydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-(2,4-dioxopyr
imidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(
2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R<
/I>,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(ph
osphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-
3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphor
yl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyox
olan-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyr
imidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)
-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-h
ydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymeth
yl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl
] hydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-
[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-[
2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylide
ne)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ox
y-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-y
l]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methyl
[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(phospho
nooxymethyl)oxolan-3-yl] hydrogen phosphate"
},
{
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 "[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-
tetrahydrofuran-2-yl]methyl
[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketop
yrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-2-[[[(2R,3S,4R,
5R)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofur
an-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-h
ydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxy-hydroxy-phosph
oryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C45H57N10O41P5/c56-21-1-6-51(41(67)46-21)36-27(62
)26(61)16(88-36)11-84-98(75,76)94-33-18(90-38(29(33)64)53-8-3-23(58)48-43(53)6
9)13-86-100(79,80)96-35-20(92-40(31(35)66)55-10-5-25(60)50-45(55)71)15-87-101(
81,82)95-34-19(91-39(30(34)65)54-9-4-24(59)49-44(54)70)14-85-99(77,78)93-32-17
(12-83-97(72,73)74)89-37(28(32)63)52-7-2-22(57)47-42(52)68/h1-10,16-20,26-40,6
1-66H,11-15H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,46,56,67)(H,47,57,68)(H,4
8,58,69)(H,49,59,70)(H,50,60,71)(H2,72,73,74)/t16-,17-,18-,19-,20-,26-,27-,28-
,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XLEPSHXKGSCUIZ-PBHKDVFFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -158, 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 "1548.1370762"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C45H57N10O41P5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1548.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=
O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)OC7C(OC(C7O)N8C=CC(=O)
NC8=O)COP(=O)(O)OC9C(OC(C9O)N1C=CC(=O)NC1=O)COP(=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=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[
C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@
@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=O)NC8=O)
COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=CC(=O)NC1=O)COP(=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 { 704, 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 "1548.1370762"
}
},
count {
heavy-atom 101,
atom-chiral 20,
atom-chiral-def 20,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}