ContaminantDB: Showing structure for CHEM001591: m-Cresol

342
  -OEChem-09032120153D

16 16  0     0  0  0  0  0  0999 V2000
    2.3679   -1.0991    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -0.3077   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0181   -1.0422   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.3826   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181   -1.0126    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.7462    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    1.0116   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453   -2.1292    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    1.6700    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -1.9685   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.2032    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2866   -0.4176   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019    2.8317    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    1.5375    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -0.4826    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
342

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
14 0.15
15 0.15
16 0.45
2 -0.14
3 -0.15
4 -0.15
5 0.08
6 0.14
7 -0.15
8 -0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 7 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>
9

> <PUBCHEM_CONFORMER_ID>
0000015600000001

> <PUBCHEM_MMFF94_ENERGY>
17.8294

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18197777919316283503
21040471 1 17113819051013878053
23552423 10 18188215307981544910
241688 4 18409166571639826153
2748010 2 18410569582831305765
29004967 10 18263363766543683145

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.71
1.69
0.6
0.66
0.44
0
-1.11
0
-0.29
0
0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.629

> <PUBCHEM_SHAPE_VOLUME>
92.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM001591: m-Cresol

Structure for CHEM001591: m-Cresol