Bovine Metabolome Database: Showing structure for BMDB0001004 (Oxoamide)

436
  -OEChem-09032119513D

26 26  0     0  0  0  0  0  0999 V2000
    0.3457    2.0660   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1519   -1.5301   -0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496    0.3962    0.0173 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -1.6839   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.1014   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    0.6314   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    0.8445   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536    0.2629   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -0.3063   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    1.0965    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -1.0931   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    0.5258    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7409   -0.2516    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -0.8568    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -0.7523    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -0.7175   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    1.2732    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    1.2814   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    2.1778    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306    1.4116   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.8028   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.1435    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412   -0.2317   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    0.3105    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6586   -1.2856    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636   -1.3512    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
150
19
24
141
27
146
144
20
109
137
132
153
16
128
123
131
3
158
156
70
88
13
138
51
134
8
105
159
39
23
46
129
142
135
140
120
90
18
94
162
117
164
45
152
33
85
64
54
2
121
17
49
65
73
125
60
59
155
14
116
100
21
143
163
96
111
126
95
127
77
4
26
53
9
145
99
7
151
48
139
89
38
43
157
87
106
110
67
112
44
37
130
84
10
25
86
76
107
15
91
72
119
22
103
6
136
74
133
56
36
114
154
29
69
104
40
32
63
93
58
81
149
57
92
62
83
113
148
78
50
30
147
160
66
75
41
11
5
118
55
61
28
68
115
124
47
80
12
122
101
34
42
98
161
79
97
82
31
35
108
71
52
102

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 0.16
12 -0.15
13 0.3
14 0.16
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
26 0.15
3 -0.73
4 -0.62
5 0.06
6 0.06
7 0.42
8 0.09
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
6 4 8 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
000001B400000001

> <PUBCHEM_MMFF94_ENERGY>
27.9742

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 16443355311638705045
11471102 20 18409729569170066868
12032990 46 18410577266849369692
12815109 37 18410854365127779171
13690532 89 18411982455752798841
14123238 8 18411700993655708837
14251717 144 18410575084942868162
14252887 29 18059866042885099982
15196674 1 18410855503236564519
15242433 33 18410294726567925303
15477762 27 18335985290257061164
17834072 33 18271523186752067511
18186145 218 17312817203724284426
19141452 34 18411418436579634167
200 152 18202280308116258921
20279233 1 18040160621124667923
20645477 70 18411418375743431166
20871998 22 18200600172749991534
21267235 1 18411427184868827278
221490 88 18190468357414487643
22485316 2 18411134753351221855
23402539 116 18411130346662028806
23402655 69 18410292510301419140
23557571 272 17313097527750292596
23559900 14 18339640148159168256
26918003 58 18409728469320829203
2871803 45 18261109634605161874
33824 294 18408321069110979994
4047638 21 9295283946129576636
42 15 18411140229803717917
4214541 1 18410573955661998305
42788 4 18410573985758112577
5104073 3 18339924913059495451
522135 26 18409730659980873324
5374978 207 18202558475762495176
77779 3 18410013243133031821

> <PUBCHEM_SHAPE_MULTIPOLES>
266.41
10.7
1.5
0.59
10.39
0.02
0
-2.22
-0.13
-0.84
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
543.278

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0001004 (Oxoamide)

Structure for BMDB0001004 (Oxoamide)