ContaminantDB: Showing structure for CHEM044283: ethyl 2-bromo-2-methylpropionate

11745
  -OEChem-10101915383D

20 19  0     0  0  0  0  0  0999 V2000
   -2.8458    0.8431    0.0818 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.2557    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    1.7577   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -0.3508   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -1.2428    1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3883   -1.1541   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    0.5336   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    0.4400    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -0.5710    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -0.6550    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -1.8062    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.9702    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -0.5018   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -1.7246   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -1.8670   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    1.0646   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    1.0741    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -0.0725    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -1.2155    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -1.2249   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11745

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
18
25
9
23
6
14
8
13
7
16
21
24
11
5
3
27
20
26
10
22
12
4
17
19
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.43
3 -0.57
4 0.29
7 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 3 acceptor
4 1 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002DE100000001

> <PUBCHEM_MMFF94_ENERGY>
13.4196

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.706

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15554444080991172545
12932764 1 17988369298661721336
13024252 1 17748828501254068647
14577589 140 18273218586052569870
23235685 24 17968093092795677154
23552423 10 18114746039866248716
24536 1 17754162399769811481
29004967 10 18336834211601227248
3248919 1 18041835237753391484
369184 2 17275101747357596298
528862 383 17314501522589457907

> <PUBCHEM_SHAPE_MULTIPOLES>
179.42
4.5
1.41
0.98
3.44
0.15
-0.03
0.08
0.07
-0.54
0.01
-0.5
-0.44
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
320.358

> <PUBCHEM_SHAPE_VOLUME>
120

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044283: ethyl 2-bromo-2-methylpropionate

Structure for CHEM044283: ethyl 2-bromo-2-methylpropionate