Showing structure for FDB010966 (2,5-Dimethylthiophene)

12514
  -OEChem-09042105043D

15 15  0     0  0  0  0  0  0999 V2000
    0.0002    1.2669   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    0.0754   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0751    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.2013   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.2016    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.4927    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.4928   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225   -2.0957   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -2.0963    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    1.0881    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.0891   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -0.3764    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.3761   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815    1.0890   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    1.0883    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12514

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
2 -0.14
3 -0.14
4 -0.15
5 -0.15
6 0.18
7 0.18
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

> <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>
000030E200000001

> <PUBCHEM_MMFF94_ENERGY>
5.4065

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272929427363587857
16714656 1 18410013255891417676
20096714 4 18410855481608305515
21040471 1 18410573998062778758
23235685 24 18410853261105114116
23552423 10 18260832635269314238
29004967 10 18113627754736039961

> <PUBCHEM_SHAPE_MULTIPOLES>
147.91
3.14
1.36
0.63
0
0.14
0
-0.76
0
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.389

> <PUBCHEM_SHAPE_VOLUME>
92.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI