ContaminantDB: Showing structure for CHEM045997: 3,5-dichloro-2-methylphenol

14298741
  -OEChem-10111914553D

16 16  0     0  0  0  0  0  0999 V2000
   -1.4894    2.5730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3717    0.2656   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -2.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -1.2710    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    1.1356    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -0.2835   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -1.1490   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.2577    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413    0.1816    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412    0.1817   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -1.3274   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -2.0397   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    2.2431    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -3.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14298741

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
10 0.18
14 0.15
15 0.15
16 0.45
2 -0.18
3 -0.53
4 -0.14
5 0.08
6 0.18
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 donor
6 4 5 6 8 9 10 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>
3

> <PUBCHEM_CONFORMER_ID>
00DA2E7500000001

> <PUBCHEM_MMFF94_ENERGY>
22.4608

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410854334862951237
12423570 1 10395127480082445378
12716758 59 18341338790771272006
13380535 76 18048308951511293873
16945 1 18410856585610059908
18185500 45 18121500412456705798
193761 8 17906452130253988903
20871998 184 18200879603100918062
21040471 1 18338797793355494596
2334 1 17834114530112819328
23402539 116 18342444967666110727
23402655 69 18195789805637834293
23552423 10 18047194050904920070
2748010 2 18194405485236132140
5084963 1 18131070407067131608

> <PUBCHEM_SHAPE_MULTIPOLES>
203.67
3.5
2.39
0.62
2.03
0.05
0
-0.79
0
-1.28
0
0.01
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.075

> <PUBCHEM_SHAPE_VOLUME>
123.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045997: 3,5-dichloro-2-methylphenol

Structure for CHEM045997: 3,5-dichloro-2-methylphenol