ContaminantDB: Showing structure for CHEM046006: 3-chloro-5-methylphenol

14854
  -OEChem-10111914553D

16 16  0     0  0  0  0  0  0999 V2000
    3.0371    0.5314    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -2.6101   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    1.0479    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -0.2641    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034   -1.3302    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    2.1874   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    0.2279   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -1.0842   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.4628    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8103    2.3179    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    2.4936    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    3.0469   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.9135   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -1.9164   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2077   -3.2196   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14854

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.15
11 0.15
15 0.15
16 0.45
2 -0.53
3 -0.14
4 -0.15
5 -0.15
6 0.08
7 0.14
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00003A0600000001

> <PUBCHEM_MMFF94_ENERGY>
18.6517

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341336617491439908
16945 1 18410575136361000484
18185500 45 17618506926945602918
193761 8 18266459815088826659
20871998 184 18128541646551263974
21040471 1 18338797810456294468
23552423 10 17691404109975867821
2748010 2 18265903449224850509

> <PUBCHEM_SHAPE_MULTIPOLES>
181.22
2.91
2.39
0.61
1.61
1.21
0
-1.75
0
-1.02
0
0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.608

> <PUBCHEM_SHAPE_VOLUME>
107.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046006: 3-chloro-5-methylphenol

Structure for CHEM046006: 3-chloro-5-methylphenol