| Entry |
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| Name |
Lubabegron fumarate (USAN) |
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| Formula |
(C29H29N3O3S)2. C4H4O4
|
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| Exact mass |
1114.3969
|
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| Mol weight |
1115.3199
|
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| Structure |
|
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| Remark |
|
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| Efficacy |
Veterinary |
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| Comment |
Reduces environmental gas emissions per unit of beef yield
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 80
1 C2b C 31.1500 -15.8900
2 C6a C 32.3400 -16.6600
3 O6a O 33.5300 -15.8900
4 O6a O 32.3400 -18.0600
5 O6a O 27.5100 -16.6600
6 C6a C 28.8400 -15.8900
7 C2b C 29.9600 -16.6600
8 O6a O 28.8400 -14.4900
9 C8x C 4.3400 -15.0500
10 C8x C 4.3400 -16.4500
11 C8y C 5.5300 -17.1500
12 C8y C 6.7900 -16.4500
13 C8x C 6.7900 -15.0500
14 C8x C 5.5300 -14.3500
15 C8y C 5.5300 -18.5500
16 S2x S 4.4100 -19.3900
17 C8x C 4.8300 -20.7900
18 C8x C 6.3000 -20.7900
19 C8x C 6.7200 -19.3900
20 O2a O 7.9800 -17.1500
21 C1b C 9.2400 -16.4500
22 C1c C 10.4300 -17.1500
23 C1b C 11.6200 -16.4500
24 N1b N 12.8100 -17.1500
25 C1d C 14.0000 -16.4500
26 C1b C 15.1900 -17.1500
27 C8y C 16.3800 -16.4500
28 C8x C 17.5700 -17.1500
29 C8x C 18.7600 -16.4500
30 C8y C 18.7600 -15.0500
31 C8x C 17.5700 -14.3500
32 C8x C 16.3800 -15.0500
33 O2a O 20.0200 -14.3500
34 C8y C 21.2100 -15.0500
35 N5x N 21.2100 -16.4500
36 C8x C 22.4000 -17.1500
37 C8x C 23.6600 -16.4500
38 C8x C 23.6600 -15.0500
39 C8y C 22.4000 -14.3500
40 C3b C 22.4000 -12.9500
41 O1a O 10.4300 -18.5500
42 C1a C 12.7400 -15.7500
43 C1a C 15.1900 -15.7500
44 N3a N 22.4000 -11.5500
45 C8x C 4.3400 -15.0500
46 C8x C 4.3400 -16.4500
47 C8y C 5.5300 -17.1500
48 C8y C 6.7900 -16.4500
49 C8x C 6.7900 -15.0500
50 C8x C 5.5300 -14.3500
51 O2a O 7.9800 -17.1500
52 C1b C 9.2400 -16.4500
53 C1c C 10.4300 -17.1500
54 C1b C 11.6200 -16.4500
55 N1b N 12.8100 -17.1500
56 C1d C 14.0000 -16.4500
57 C1b C 15.1900 -17.1500
58 C8y C 16.3800 -16.4500
59 C8x C 17.5700 -17.1500
60 C8x C 18.7600 -16.4500
61 C8y C 18.7600 -15.0500
62 C8x C 17.5700 -14.3500
63 C8x C 16.3800 -15.0500
64 O2a O 20.0200 -14.3500
65 C8y C 21.2100 -15.0500
66 N5x N 21.2100 -16.4500
67 C8x C 22.4000 -17.1500
68 C8x C 23.6600 -16.4500
69 C8x C 23.6600 -15.0500
70 C8y C 22.4000 -14.3500
71 C3b C 22.4000 -12.9500
72 N3a N 22.4000 -11.5500
73 C1a C 12.7400 -15.7500
74 C1a C 15.1900 -15.7500
75 O1a O 10.4300 -18.5500
76 C8y C 5.5300 -18.5500
77 S2x S 4.4100 -19.3900
78 C8x C 4.8300 -20.7900
79 C8x C 6.3000 -20.7900
80 C8x C 6.7200 -19.3900
BOND 85
1 1 2 1
2 2 3 1
3 2 4 2
4 5 6 1
5 6 7 1
6 1 7 2
7 6 8 2
8 9 10 2
9 10 11 1
10 11 12 2
11 12 13 1
12 13 14 2
13 9 14 1
14 11 15 1
15 15 16 1
16 16 17 1
17 17 18 2
18 18 19 1
19 15 19 2
20 12 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 23 24 1
25 24 25 1
26 25 26 1
27 26 27 1
28 27 28 2
29 28 29 1
30 29 30 2
31 30 31 1
32 31 32 2
33 27 32 1
34 30 33 1
35 33 34 1
36 34 35 2
37 35 36 1
38 36 37 2
39 37 38 1
40 38 39 2
41 34 39 1
42 39 40 1
43 22 41 1 #Down
44 25 42 1
45 25 43 1
46 40 44 3
47 45 46 2
48 46 47 1
49 47 48 2
50 48 49 1
51 49 50 2
52 45 50 1
53 47 76 1
54 76 77 1
55 77 78 1
56 78 79 2
57 79 80 1
58 76 80 2
59 48 51 1
60 51 52 1
61 52 53 1
62 53 54 1
63 54 55 1
64 55 56 1
65 56 57 1
66 57 58 1
67 58 59 2
68 59 60 1
69 60 61 2
70 61 62 1
71 62 63 2
72 58 63 1
73 61 64 1
74 64 65 1
75 65 66 2
76 66 67 1
77 67 68 2
78 68 69 1
79 69 70 2
80 65 70 1
81 70 71 1
82 53 75 1 #Down
83 56 73 1
84 56 74 1
85 71 72 3
BRACKET 1 4.1300 -21.6300 4.1300 -10.7800
1 23.7300 -10.7800 23.7300 -21.6300
1 2
ORIGINAL 1 9 10 11 12 13 14 20 21 22 23 24 25 26 27 28 29
1 30 31 32 33 34 35 36 37 38 39 40 44 42 43 41 15
1 16 17 18 19
REPEAT 1 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
1 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76
1 77 78 79 80
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