ContaminantDB: Showing structure for CHEM005707: 2-ETHYLTHIOPHENOL

13388
  -OEChem-09042106523D

15 15  0     0  0  0  0  0  0999 V2000
   -0.7234    1.4358   -0.0793 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760    0.3972    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    0.1284    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.3211   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.0839    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -0.9374   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.3810   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    1.4707    0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368    0.0738    1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -1.4084   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.0748   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663   -0.0219   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -2.0335    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.7574   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    0.7753   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13388

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
13 0.15
14 0.15
15 0.15
2 0.18
3 -0.14
5 -0.15
6 -0.15
7 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
5 1 3 5 6 7 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>
0000344C00000001

> <PUBCHEM_MMFF94_ENERGY>
3.0874

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410576197391931158
16714656 1 18408887325803713949
21040471 1 18192983829581239697
23552423 10 18260268542627745298
29004967 10 16774079578942148178
369184 2 12751236973999479366
5084963 1 18413671300885650344

> <PUBCHEM_SHAPE_MULTIPOLES>
147.91
3.19
1.31
0.72
1.64
0.16
-0.01
-0.23
-0.5
-0.47
0.01
0.14
0.01
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
282.034

> <PUBCHEM_SHAPE_VOLUME>
91.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005707: 2-ETHYLTHIOPHENOL

Structure for CHEM005707: 2-ETHYLTHIOPHENOL