ContaminantDB: Showing structure for CHEM046337: 2,6-dimethyl-4-nitrophenol

17030
  -OEChem-10111915063D

21 21  0     0  0  0  0  0  0999 V2000
    3.0957    0.0001   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813    1.0997    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0811   -1.0998   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    0.0000    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0340    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -1.2079    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -1.2080    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    2.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -2.5115    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.1601    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.1603    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    2.6051    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3861    2.6053   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.3622    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -2.5954   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -2.5947    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -3.3658    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    0.9029   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  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>
17030

> <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 -0.14
7 0.08
8 0.13
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>
4

> <PUBCHEM_CONFORMER_ID>
0000428600000001

> <PUBCHEM_MMFF94_ENERGY>
35.1724

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.452

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338797926399130790
12423570 1 9294725303643218574
13380535 76 17980195606588346036
14325111 11 18338799043117339077
14648413 74 18408324371808682473
16945 1 18410575089005518980
17990270 104 18409729534588957883
19973954 147 18410576171733091881
20201158 50 18408039593859644291
20645477 70 18340764931770204911
20871998 22 18054230921202136862
21040471 1 17978510063684185892
2334 1 17978510067868084588
23402655 69 18268696235426426845
23552423 10 18410576201618313549
241688 4 17906173953917533584
2748010 2 18048884283876301270
5084963 1 18129947891568125025
528886 8 18411413999150176779
53812653 166 18341888580670786800
63268167 104 18338803303687733361
7364860 26 18342175565995378048
81228 2 17474956419800483906

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.03
2.44
0.58
2.64
0
0
0
0
-1.53
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.601

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046337: 2,6-dimethyl-4-nitrophenol

Structure for CHEM046337: 2,6-dimethyl-4-nitrophenol