PC-Compounds ::= {
{
id {
id cid 70699395
},
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
},
element {
br,
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,
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
}
},
bonds {
aid1 {
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,
12,
13,
14,
15,
16,
17,
17,
18,
19,
20,
21,
21,
22,
23,
23,
24,
25,
26,
30,
31,
32,
32,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
46,
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,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
68,
68,
69,
70,
71,
71,
71,
72,
72,
72,
73,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
79,
80,
80,
81,
81,
81,
82,
83,
83,
83,
84,
84,
85,
85,
85,
86,
87,
87,
88,
88,
90,
90,
92,
92,
94,
94,
96,
96,
97,
97,
98,
98,
99,
100,
100,
101,
101,
106,
106,
109,
109,
110,
110
},
aid2 {
99,
11,
15,
24,
27,
12,
18,
25,
28,
13,
16,
26,
29,
14,
22,
30,
33,
19,
20,
31,
34,
61,
69,
62,
70,
67,
73,
68,
74,
59,
60,
63,
66,
75,
76,
80,
82,
77,
78,
79,
83,
86,
87,
84,
159,
160,
161,
162,
172,
173,
88,
174,
89,
91,
93,
95,
102,
103,
104,
105,
107,
108,
112,
69,
89,
90,
70,
91,
92,
73,
93,
94,
74,
95,
96,
82,
100,
102,
86,
105,
106,
89,
103,
163,
91,
104,
165,
93,
107,
167,
95,
108,
169,
105,
112,
176,
102,
111,
111,
178,
179,
61,
64,
113,
62,
65,
114,
76,
115,
75,
116,
67,
71,
117,
69,
118,
119,
70,
120,
121,
68,
72,
122,
78,
123,
77,
124,
125,
126,
73,
127,
128,
74,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
80,
81,
141,
88,
142,
82,
143,
144,
145,
84,
87,
146,
85,
147,
86,
148,
149,
150,
151,
152,
153,
154,
97,
155,
98,
156,
99,
157,
101,
158,
103,
164,
104,
166,
107,
109,
168,
108,
170,
110,
171,
111,
175,
112,
177
},
order {
single,
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,
double,
double,
double,
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,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 59,
above 11,
top 64,
bottom 61,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 12,
top 65,
bottom 62,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 7,
top 59,
bottom 76,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 8,
top 60,
bottom 75,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 13,
top 71,
bottom 67,
below 117,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 66,
above 14,
top 72,
bottom 68,
below 122,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 9,
top 63,
bottom 78,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 10,
top 66,
bottom 77,
below 124,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 69,
above 7,
top 46,
bottom 64,
below 125,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 8,
top 47,
bottom 65,
below 126,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 9,
top 48,
bottom 71,
below 131,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 10,
top 49,
bottom 72,
below 132,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 79,
above 20,
top 81,
bottom 80,
below 141,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 80,
above 17,
top 79,
bottom 88,
below 142,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 17,
top 50,
bottom 81,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 83,
above 21,
top 84,
bottom 87,
below 146,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 23,
top 85,
bottom 83,
below 147,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 21,
top 51,
bottom 85,
below 150,
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
},
conformers {
{
x {
{ 172318, 10, -4 },
{ 131003, 10, -4 },
{ 94426, 10, -4 },
{ 168815, 10, -4 },
{ 63657, 10, -4 },
{ 216339, 10, -4 },
{ 138047, 10, -4 },
{ 119265, 10, -4 },
{ 197729, 10, -4 },
{ 63776, 10, -4 },
{ 138435, 10, -4 },
{ 104371, 10, -4 },
{ 178761, 10, -4 },
{ 69535, 10, -4 },
{ 123572, 10, -4 },
{ 15887, 10, -3 },
{ 246944, 10, -4 },
{ 8448, 10, -3 },
{ 210462, 10, -4 },
{ 222217, 10, -4 },
{ 59059, 10, -4 },
{ 57779, 10, -4 },
{ 40091, 10, -4 },
{ 137695, 10, -4 },
{ 95471, 10, -4 },
{ 16777, 10, -3 },
{ 124312, 10, -4 },
{ 9338, 10, -3 },
{ 169861, 10, -4 },
{ 71748, 10, -4 },
{ 22443, 10, -3 },
{ 238973, 10, -4 },
{ 55567, 10, -4 },
{ 208249, 10, -4 },
{ 132424, 10, -4 },
{ 91108, 10, -4 },
{ 206959, 10, -4 },
{ 3732, 10, -3 },
{ 247989, 10, -4 },
{ 9854, 10, -3 },
{ 101813, 10, -4 },
{ 6829, 10, -3 },
{ 189638, 10, -4 },
{ 2, 10, 0 },
{ 50969, 10, -4 },
{ 120834, 10, -4 },
{ 10805, 10, -3 },
{ 189638, 10, -4 },
{ 45981, 10, -4 },
{ 256649, 10, -4 },
{ 50969, 10, -4 },
{ 115482, 10, -4 },
{ 96461, 10, -4 },
{ 198299, 10, -4 },
{ 2866, 10, -3 },
{ 59629, 10, -4 },
{ 26531, 10, -3 },
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{ 136356, 10, -4 },
{ 108438, 10, -4 },
{ 143047, 10, -4 },
{ 11822, 10, -3 },
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{ 12722, 10, -3 },
{ 103438, 10, -4 },
{ 65468, 10, -4 },
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{ 70468, 10, -4 },
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{ 232162, 10, -4 },
{ 237162, 10, -4 },
{ 238854, 10, -4 },
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{ 50969, 10, -4 },
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{ 122913, 10, -4 },
{ 111324, 10, -4 },
{ 9854, 10, -3 },
{ 115482, 10, -4 },
{ 198299, 10, -4 },
{ 180978, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 103892, 10, -4 },
{ 113403, 10, -4 },
{ 180978, 10, -4 },
{ 26531, 10, -3 },
{ 3732, 10, -3 },
{ 256649, 10, -4 },
{ 105971, 10, -4 },
{ 103892, 10, -4 },
{ 59629, 10, -4 },
{ 42309, 10, -4 },
{ 189638, 10, -4 },
{ 2866, 10, -3 },
{ 27397, 10, -3 },
{ 42309, 10, -4 },
{ 27397, 10, -3 },
{ 50969, 10, -4 },
{ 142344, 10, -4 },
{ 102247, 10, -4 },
{ 146424, 10, -4 },
{ 124008, 10, -4 },
{ 187453, 10, -4 },
{ 121156, 10, -4 },
{ 125304, 10, -4 },
{ 98422, 10, -4 },
{ 9929, 10, -3 },
{ 71659, 10, -4 },
{ 200762, 10, -4 },
{ 7269, 10, -3 },
{ 12987, 10, -3 },
{ 104141, 10, -4 },
{ 178448, 10, -4 },
{ 175884, 10, -4 },
{ 55038, 10, -4 },
{ 49486, 10, -4 },
{ 195163, 10, -4 },
{ 54966, 10, -4 },
{ 128937, 10, -4 },
{ 1314, 10, -2 },
{ 151283, 10, -4 },
{ 158565, 10, -4 },
{ 86429, 10, -4 },
{ 7998, 10, -3 },
{ 194944, 10, -4 },
{ 202225, 10, -4 },
{ 228786, 10, -4 },
{ 241064, 10, -4 },
{ 233838, 10, -4 },
{ 241954, 10, -4 },
{ 247665, 10, -4 },
{ 62093, 10, -4 },
{ 48784, 10, -4 },
{ 39779, 10, -4 },
{ 37215, 10, -4 },
{ 56493, 10, -4 },
{ 66987, 10, -4 },
{ 66154, 10, -4 },
{ 228788, 10, -4 },
{ 227955, 10, -4 },
{ 110035, 10, -4 },
{ 121378, 10, -4 },
{ 175609, 10, -4 },
{ 5135, 10, -3 },
{ 33925, 10, -4 },
{ 143759, 10, -4 },
{ 90455, 10, -4 },
{ 172786, 10, -4 },
{ 116771, 10, -4 },
{ 97996, 10, -4 },
{ 90564, 10, -4 },
{ 11801, 10, -3 },
{ 203668, 10, -4 },
{ 26531, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 36939, 10, -4 },
{ 77411, 10, -4 },
{ 223781, 10, -4 },
{ 236451, 10, -4 },
{ 279339, 10, -4 },
{ 64999, 10, -4 },
{ 36939, 10, -4 },
{ 288, 10, -1 },
{ 28263, 10, -3 }
},
y {
{ 67032, 10, -4 },
{ -15305, 10, -4 },
{ -26209, 10, -4 },
{ 14599, 10, -4 },
{ 10903, 10, -4 },
{ 6509, 10, -4 },
{ 1726, 10, -3 },
{ -48414, 10, -4 },
{ 31155, 10, -4 },
{ -22414, 10, -4 },
{ -8613, 10, -4 },
{ -27254, 10, -4 },
{ 13554, 10, -4 },
{ 2813, 10, -4 },
{ -21996, 10, -4 },
{ 15644, 10, -4 },
{ 6045, 10, -4 },
{ -25164, 10, -4 },
{ 14599, 10, -4 },
{ -1581, 10, -4 },
{ 45729, 10, -4 },
{ 18993, 10, -4 },
{ 28129, 10, -4 },
{ -22736, 10, -4 },
{ -16264, 10, -4 },
{ 4654, 10, -4 },
{ -7873, 10, -4 },
{ -36154, 10, -4 },
{ 24544, 10, -4 },
{ 16781, 10, -4 },
{ 12387, 10, -4 },
{ 2535, 10, -3 },
{ 5025, 10, -4 },
{ 631, 10, -4 },
{ 34744, 10, -4 },
{ -58662, 10, -4 },
{ 47032, 10, -4 },
{ -8347, 10, -4 },
{ -239, 10, -2 },
{ 41946, 10, -4 },
{ -91607, 10, -4 },
{ 61607, 10, -4 },
{ 77032, 10, -4 },
{ -38347, 10, -4 },
{ 91607, 10, -4 },
{ 21872, 10, -4 },
{ -62263, 10, -4 },
{ 47032, 10, -4 },
{ -23347, 10, -4 },
{ -89, 10, -2 },
{ 61607, 10, -4 },
{ 38345, 10, -4 },
{ -75134, 10, -4 },
{ 62032, 10, -4 },
{ -23347, 10, -4 },
{ 76607, 10, -4 },
{ -239, 10, -2 },
{ -239, 10, -2 },
{ 1168, 10, -4 },
{ -3639, 10, -3 },
{ 86, 10, -2 },
{ -38469, 10, -4 },
{ 21644, 10, -4 },
{ 5236, 10, -4 },
{ -4505, 10, -3 },
{ -6323, 10, -4 },
{ 21644, 10, -4 },
{ -14983, 10, -4 },
{ 15181, 10, -4 },
{ -52481, 10, -4 },
{ 31155, 10, -4 },
{ -8402, 10, -4 },
{ 37032, 10, -4 },
{ -18347, 10, -4 },
{ -31777, 10, -4 },
{ 7554, 10, -4 },
{ -16028, 10, -4 },
{ 13554, 10, -4 },
{ -536, 10, -4 },
{ 8124, 10, -4 },
{ -7967, 10, -4 },
{ -39, 10, -2 },
{ 36219, 10, -4 },
{ 36219, 10, -4 },
{ 45729, 10, -4 },
{ 51607, 10, -4 },
{ 28129, 10, -4 },
{ 1726, 10, -3 },
{ 31654, 10, -4 },
{ 18782, 10, -4 },
{ -65353, 10, -4 },
{ -68954, 10, -4 },
{ 52032, 10, -4 },
{ 52032, 10, -4 },
{ -18347, 10, -4 },
{ -33347, 10, -4 },
{ 25473, 10, -4 },
{ -78736, 10, -4 },
{ 62032, 10, -4 },
{ -39, 10, -2 },
{ -38347, 10, -4 },
{ -189, 10, -2 },
{ 35255, 10, -4 },
{ -81826, 10, -4 },
{ 66607, 10, -4 },
{ 66607, 10, -4 },
{ 67032, 10, -4 },
{ -33347, 10, -4 },
{ -89, 10, -2 },
{ 76607, 10, -4 },
{ -189, 10, -2 },
{ 81607, 10, -4 },
{ -437, 10, -4 },
{ -36065, 10, -4 },
{ 13799, 10, -4 },
{ -40691, 10, -4 },
{ 1612, 10, -3 },
{ 6525, 10, -4 },
{ -661, 10, -4 },
{ -41406, 10, -4 },
{ -49657, 10, -4 },
{ -5998, 10, -4 },
{ 22614, 10, -4 },
{ -20771, 10, -4 },
{ 2117, 10, -3 },
{ -54086, 10, -4 },
{ 36524, 10, -4 },
{ 28633, 10, -4 },
{ -2236, 10, -4 },
{ -8402, 10, -4 },
{ 39847, 10, -4 },
{ -24538, 10, -4 },
{ -37035, 10, -4 },
{ -29455, 10, -4 },
{ 1594, 10, -4 },
{ 4836, 10, -4 },
{ -14528, 10, -4 },
{ -9843, 10, -4 },
{ 10836, 10, -4 },
{ 7594, 10, -4 },
{ 4664, 10, -4 },
{ 12943, 10, -4 },
{ -11612, 10, -4 },
{ -13337, 10, -4 },
{ -10092, 10, -4 },
{ 37189, 10, -4 },
{ 30695, 10, -4 },
{ 51099, 10, -4 },
{ 43208, 10, -4 },
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{ 24662, 10, -4 },
{ 32588, 10, -4 },
{ 2172, 10, -3 },
{ 13793, 10, -4 },
{ 12717, 10, -4 },
{ -67038, 10, -4 },
{ 48932, 10, -4 },
{ -36447, 10, -4 },
{ 28777, 10, -4 },
{ -21447, 10, -4 },
{ -12619, 10, -4 },
{ 101, 10, -3 },
{ 44409, 10, -4 },
{ 23557, 10, -4 },
{ -7705, 10, -3 },
{ -82884, 10, -4 },
{ 65132, 10, -4 },
{ 23, 10, -2 },
{ -20247, 10, -4 },
{ -44547, 10, -4 },
{ 63507, 10, -4 },
{ 14259, 10, -4 },
{ 18553, 10, -4 },
{ 31014, 10, -4 },
{ -58, 10, -2 },
{ 79707, 10, -4 },
{ 79707, 10, -4 },
{ -208, 10, -2 },
{ -301, 10, -2 }
},
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-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
59,
60,
61,
62,
63,
66,
67,
68,
69,
70,
73,
74,
79,
80,
82,
83,
84,
86,
90,
92,
94,
96,
97,
98,
99,
100,
101,
106,
109,
110
},
aid2 {
89,
90,
91,
92,
93,
94,
95,
96,
100,
102,
105,
106,
89,
103,
91,
104,
93,
107,
95,
108,
105,
112,
102,
111,
11,
12,
76,
75,
13,
14,
78,
77,
46,
47,
48,
49,
20,
88,
50,
87,
23,
51,
97,
98,
99,
101,
103,
104,
107,
109,
108,
110,
111,
112
}
}
}
}
}
},
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 { 429, 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 39
},
{
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 13
},
{
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 32
},
{
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 '00000371F07FFE038010000000000000000000000001224489122040
81020000000000000000001E00500820018814E18006010003C00710A840237674808000010002
00080000180050A110020080000E40000F17220300C0B030020000000000000000000000000000
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,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymet
hyl)tetrahydrofuran-3-yl]
[(2R,3S,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxop
yrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,
4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy
-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-te
trahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl
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,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymeth
yl)-3-oxolanyl]
[(2R,3S,5R)-5-(5-bromo-2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1
-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4
-dioxo-1-pyrimidinyl)-3-[[(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3-hydroxy-2-o
xolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy
-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-2-oxolanyl]methoxy-hydroxyphosphoryl
]oxy-2-oxolanyl]methyl 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,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-2-(hydroxymethyl)oxolan-3-yl]
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-
5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopy
rimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]me
thoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-y
l]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 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,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymeth
yl)oxolan-3-yl]
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopy
rimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4
-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxol
an-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy
oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl
]oxyoxolan-2-yl]methyl 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,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-
(hydroxymethyl)oxolan-3-yl]
[(2R,3S,5R)-3-[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3
S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[2,4-bis(oxida
nylidene)pyrimidin-1-yl]-3-[[(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-y
l]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-
oxidanyl-phosphoryl]oxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxolan-2-y
l]methoxy-oxidanyl-phosphoryl]oxy-5-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidi
n-1-yl]oxolan-2-yl]methyl 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,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-t
etrahydrofuran-3-yl]
[(2R,3S,5R)-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diket
opyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-
(2,4-diketopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-3-hydro
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]me
thoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]o
xy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]me
thyl 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/C54H67BrN13O39P5/c55-24-17-68(54(81)62-48(24)75)4
7-16-30(36(102-47)23-93-109(84,85)103-26-12-43(97-31(26)18-69)63-6-1-37(56)57-
49(63)76)107-112(90,91)96-22-35-29(15-46(101-35)67-10-5-41(74)61-53(67)80)106-
111(88,89)95-21-34-28(14-45(100-34)66-9-4-40(73)60-52(66)79)105-110(86,87)94-2
0-33-27(13-44(99-33)65-8-3-39(72)59-51(65)78)104-108(82,83)92-19-32-25(70)11-4
2(98-32)64-7-2-38(71)58-50(64)77/h1-10,17,25-36,42-47,69-70H,11-16,18-23H2,(H,
82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,56,57,76)(H,58,71,77)(H,59,72,78
)(H,60,73,79)(H,61,74,80)(H,62,75,81)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+
,35+,36+,42+,43+,44+,45+,46+,47+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FCAAPZXAGVKVPT-CNALALHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -112, 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 "1755.15306"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C54H67BrN13O39P5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1756.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C
C(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7CO)N8C=CC(=NC8=O
)N)N9C=C(C(=O)NC9=O)Br)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=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]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O[C@H]3C[C
@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]
5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=CC(=
NC8=O)N)N9C=C(C(=O)NC9=O)Br)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=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 { 68, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1755.15306"
}
},
count {
heavy-atom 112,
atom-chiral 18,
atom-chiral-def 18,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}