ContaminantDB: Showing structure for CHEM046019: 2,6-dichloro-4-methylphenol

17077
  -OEChem-10111914563D

16 16  0     0  0  0  0  0  0999 V2000
    1.2382    2.7188    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -2.7194    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -0.0006   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885    0.0003   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912   -1.2077   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.2081   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1014   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.2080   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799    0.0007    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -2.1479    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.1484    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    0.0039    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    0.8796   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -0.8810   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.9221   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17077

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.14
11 0.15
12 0.15
16 0.45
2 -0.18
3 -0.53
4 -0.14
5 -0.15
6 -0.15
7 0.08
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000042B500000001

> <PUBCHEM_MMFF94_ENERGY>
20.7484

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338233872670762951
12423570 1 17703236220631680222
13380535 76 17908698780359798708
16945 1 18410856559871878661
18185500 45 18340205193840020647
193761 8 17762338011683024996
20871998 184 16470382686213179628
21040471 1 17906452482325438021
2334 1 17978228592912466439
23552423 10 17973454204087180798
23559900 14 17837791276377140476
241688 4 17906173953690719233
2748010 2 18048601705034966791
29004967 10 18335426729338268803
5084963 1 18059294373957981801

> <PUBCHEM_SHAPE_MULTIPOLES>
203.67
3.05
2.84
0.62
1.96
0
0
0
0
-1.94
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
406.587

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046019: 2,6-dichloro-4-methylphenol

Structure for CHEM046019: 2,6-dichloro-4-methylphenol