ContaminantDB: Showing structure for CHEM010889: Propanoyl bromide, 2-bromo-2-methyl-

88685
  -OEChem-10091910083D

13 12  0     0  0  0  0  0  0999 V2000
   -1.2194   -0.4397    1.7031 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.0008    0.0023 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.4723    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -0.0850   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765   -1.3394   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864    1.0738   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166    0.3189   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -2.2314   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.5568   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -1.2193   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    1.9752   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    0.8198   -0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.3402   -1.6944 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
  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88685

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.23
2 -0.14
3 -0.57
4 0.29
7 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 hydrophobe
4 1 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00015A6D00000001

> <PUBCHEM_MMFF94_ENERGY>
12.4762

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.696

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18052810360815950998
20711978 78 18189351227899415834
23552333 60 17914045662355923047
24536 1 17385999641270708596
29004967 10 18335713706342236946
5943 1 12578043401541466447

> <PUBCHEM_SHAPE_MULTIPOLES>
150.07
2.49
1.47
1.33
1.4
0.22
0.06
-0.33
0.13
-0.15
0.12
-0.58
-0.5
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
252.041

> <PUBCHEM_SHAPE_VOLUME>
105.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010889: Propanoyl bromide, 2-bromo-2-methyl-

Structure for CHEM010889: Propanoyl bromide, 2-bromo-2-methyl-