ContaminantDB: Showing structure for CHEM046072: 4-chloro-2,3,6-trimethylphenol

262102
  -OEChem-10111914573D

22 22  0     0  0  0  0  0  0999 V2000
    2.7324    1.7237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -1.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.1501    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -0.5057    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1923    0.9926    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.4009    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -2.6442   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    1.8118   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923    2.7237   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -3.1164   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -3.0177    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960   -3.0080   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -1.7204   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -0.7735    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -2.1529    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387    1.5940    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2265    2.8859    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    1.5972   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -1.9132    0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  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  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262102

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.14
11 0.14
12 0.15
2 -0.53
22 0.45
3 -0.14
4 -0.14
5 -0.14
6 0.08
7 0.18
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0003FFD600000001

> <PUBCHEM_MMFF94_ENERGY>
33.0861

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15970718882593185879
13380535 76 18339917212204088900
16945 1 18194401327671009092
18185500 45 17978508628911732547
193761 8 18410856581267775746
20588541 1 18123756618906856266
20871998 184 17767412648734623774
21040471 1 18410855498978293124
21501502 16 18411136930852285064
2334 1 18410574006652875748
23552423 10 18334858294621920038
23559900 14 18126854794721692238
241688 4 18337110068507669624
2748010 2 18409731750660044948
5084963 1 18202844335668855578
528886 8 18267017245924402528
66348 1 18409729543067856262

> <PUBCHEM_SHAPE_MULTIPOLES>
222.38
3.39
2.66
0.61
0.21
0.73
0
-1.2
0
0.18
0
0.03
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.223

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046072: 4-chloro-2,3,6-trimethylphenol

Structure for CHEM046072: 4-chloro-2,3,6-trimethylphenol