ContaminantDB: Showing structure for CHEM027737: 4-Hydroxy-5-methyl-3(2H)-thiophenone

22752005
  -OEChem-09042105293D

14 14  0     0  0  0  0  0  0999 V2000
   -0.7229    1.8335   -0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -2.0556   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -0.5308   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.5406    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    0.1375    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -0.6908    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.0431    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194    1.9610    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    1.9616   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.1062    0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -1.3667    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    0.1058   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.3778   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22752005

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.33
14 0.45
2 -0.53
3 -0.57
4 0.29
5 -0.04
6 0.09
7 0.49
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_CONFORMER_ID>
015B2B0500000001

> <PUBCHEM_MMFF94_ENERGY>
4.3229

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410578374776845780
18185500 45 18267864991043667173
21040471 1 18194401332008271841
23552423 10 17973455295204033358
2748010 2 18338234997946978085
29004967 10 18408608058572023417
5084963 1 18202563964530187113

> <PUBCHEM_SHAPE_MULTIPOLES>
156.75
2.54
1.92
0.6
0.45
0.16
0
-0.3
0
-0.05
0
0.03
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.983

> <PUBCHEM_SHAPE_VOLUME>
97.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027737: 4-Hydroxy-5-methyl-3(2H)-thiophenone

Structure for CHEM027737: 4-Hydroxy-5-methyl-3(2H)-thiophenone