ContaminantDB: Showing structure for CHEM064685: 2,5-Dibromo-3-methylthiophene

83219
  -OEChem-09222616383D

12 12  0     0  0  0  0  0  0999 V2000
    2.6698    1.3812   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654    0.1161   -0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005    1.5017    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037   -1.0593    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.8341   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    0.5806   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    0.0877    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -2.0575    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -2.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7570   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -1.7570    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83219

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.06
2 -0.06
3 -0.08
4 -0.18
5 -0.15
6 0.18
7 0.1
8 0.1
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001451300000001

> <PUBCHEM_MMFF94_ENERGY>
4.3022

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17822005466748511189
12932764 1 17418084438958002761
13380535 76 18336542827887330626
14325111 11 18338516455596295265
161256 15 18337393734039007468
16945 1 18410855490208984484
20645477 70 18339636755646694439
21040471 1 18266741470422131968
23235685 24 18336822103825006836
23402655 69 18341036459940040989
23552333 60 18343586209233012425
23552423 10 18263646177665164471
2748010 2 18264766562934414429
29004967 10 18260835903538771681
5084963 1 18129375991040093379
528862 383 18334850615241558906

> <PUBCHEM_SHAPE_MULTIPOLES>
180.37
4.21
1.86
0.66
2.08
0.36
0
-0.98
0
-1.17
0
0.01
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.211

> <PUBCHEM_SHAPE_VOLUME>
118.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064685: 2,5-Dibromo-3-methylthiophene

Structure for CHEM064685: 2,5-Dibromo-3-methylthiophene