ContaminantDB: Showing structure for CHEM027395: 3-Acetylthiophene

15116
  -OEChem-09042105103D

14 14  0     0  0  0  0  0  0999 V2000
   -2.4176    0.7578   -0.0007 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    1.2038    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.0328    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.1069    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.1689    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.1550   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -1.1680   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.9195   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -2.1724    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    2.1934   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.7529   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -1.7541    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.9002   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -1.6420   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  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
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15116

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
14 0.15
2 -0.57
3 -0.09
4 0.6
5 -0.15
6 -0.11
7 0.06
8 -0.11
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 3 5 6 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>
2

> <PUBCHEM_CONFORMER_ID>
00003B0C00000001

> <PUBCHEM_MMFF94_ENERGY>
9.6403

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18338518671931152564
14325111 11 18410575067868461505
14390081 3 18270961353052624504
16714656 1 18409450258798766677
18185500 45 18194682806884638911
19973954 147 18410857663457226468
21040471 1 18410855425958431429
23552423 10 18260831513850235838
24536 1 18338219540301605412
29004967 10 18190183566675350275
369184 2 18413668019651851531
5084963 1 18200026240232806817

> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.53
1.45
0.62
0.53
0.02
0
0.07
0
0.04
0
-0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
320.156

> <PUBCHEM_SHAPE_VOLUME>
99.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027395: 3-Acetylthiophene

Structure for CHEM027395: 3-Acetylthiophene