ContaminantDB: Showing structure for CHEM019771: 4-Thiocresol

7811
  -OEChem-10091914273D

16 16  0     0  0  0  0  0  0999 V2000
   -3.1407   -0.0001   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    0.0001   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -2.1554   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659    2.1556   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.1616   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873    2.1594   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    0.8819    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -0.8790    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.0033   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -1.3299    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7811

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.15
11 0.15
12 0.15
16 0.18
2 -0.14
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 0.1
8 0.14
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 2 3 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>
2

> <PUBCHEM_CONFORMER_ID>
00001E8300000001

> <PUBCHEM_MMFF94_ENERGY>
17.6772

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855460207419489
15310529 11 16588296181391426460
16714656 1 18410857663662649534
16945 1 18410575088989694727
193761 8 17617940231717298503
21040471 1 18266458895896772837
23235685 24 18410570690916874829
23402655 69 18195509421603948309
23552423 10 18045227041962195446
2748010 2 18122626325232548191
29004967 10 18333737905205584641
5084963 1 18343865510903620961

> <PUBCHEM_SHAPE_MULTIPOLES>
168.49
3.81
1.34
0.63
0.78
0
0
0
0
-0.04
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.866

> <PUBCHEM_SHAPE_VOLUME>
100

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM019771: 4-Thiocresol

Structure for CHEM019771: 4-Thiocresol