ContaminantDB: Showing structure for CHEM046341: 3,6-dimethyl-2-nitrophenol

259651
  -OEChem-10111915083D

21 21  0     0  0  0  0  0  0999 V2000
   -0.6964    2.1332    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    0.1267   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7247    2.0293   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    0.7771    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5095   -1.3284    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.0665    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    0.0747   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -2.0216    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -1.3201   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7824   -2.1123   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    0.8068    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251   -3.1082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -1.8757   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664   -1.9510   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.9511    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -3.1883   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    1.4296    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966    1.4306   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    0.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994    2.4857   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
259651

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.14
12 0.14
13 0.15
14 0.15
2 -0.52
21 0.45
3 -0.52
4 0.91
5 -0.14
6 0.13
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0003F64300000001

> <PUBCHEM_MMFF94_ENERGY>
47.2306

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517434848617895
11471102 20 18265891350940495565
12423570 1 8754625998013330397
12524768 44 18410294679370835719
13380535 76 18410569587221374355
16945 1 18410575067483255207
193761 8 18410856611396116679
21040471 1 18338799021526165731
2334 1 18050287264913501536
23552423 10 18335422412743350302
23559900 14 18270974535478478684
241688 4 17618504285456365642
2748010 2 18194684997381146444
5084963 1 17842566419992335611
528886 8 18411695491454521147
53812653 166 18342454858975851769
63268167 104 18340489963256990675
66348 1 18411139112658579279

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.57
2.39
0.58
0.7
0
0
-0.48
0
-0.64
0
0.04
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.554

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046341: 3,6-dimethyl-2-nitrophenol

Structure for CHEM046341: 3,6-dimethyl-2-nitrophenol