ContaminantDB: Showing structure for CHEM008379: 2-Bromoanisole

11358
  -OEChem-10091909283D

16 16  0     0  0  0  0  0  0999 V2000
    0.1407   -2.7994    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -0.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587    0.0468   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.6730    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    0.9021    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    2.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4985   -1.4590    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5432    2.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.8967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.5008    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    1.5009   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    0.5060    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11358

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.11
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.36
3 0.08
4 0.11
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

> <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>
00002C5E00000003

> <PUBCHEM_MMFF94_ENERGY>
30.4454

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8122500700217098907
16945 1 18410574002421134021
18185500 45 17545604916498944823
193761 8 17906452130322560677
20871998 184 17983585379282783566
21040471 1 18410856564077285600
23552423 10 18121221978369718295
241688 4 16609411988580678947
2748010 2 18409733941088019718
5084963 1 18130787845505873576

> <PUBCHEM_SHAPE_MULTIPOLES>
185.29
2.84
2.56
0.62
1.28
1.99
0
-1.24
0
-0.01
0
-0.02
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.645

> <PUBCHEM_SHAPE_VOLUME>
114.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008379: 2-Bromoanisole

Structure for CHEM008379: 2-Bromoanisole