ContaminantDB: Showing structure for CHEM046355: 4,6-dimethyl-2,3-dinitrophenol

131346561
  -OEChem-10111915083D

23 23  0     0  0  0  0  0  0999 V2000
   -2.1281   -1.8778   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    0.6120   -1.0983 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6404    0.6127    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.4113   -1.0974 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9646   -2.4116    1.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    0.5961   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6601   -1.8930    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.7527    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767    0.5065   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    0.5577    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.6629    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    1.7270    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    3.0794    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    0.5009   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    2.6579    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.1902    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.1908   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    3.9102    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -0.0080   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -0.0092    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    1.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
131346561

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.13
11 0.13
12 -0.15
13 0.08
14 0.14
15 0.14
16 0.15
2 -0.52
23 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10

> <PUBCHEM_CONFORMER_ID>
07D4308100000001

> <PUBCHEM_MMFF94_ENERGY>
52.7221

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856559919591781
10980938 120 18411421666226021161
12382932 28 18410851045213063721
12423570 1 17749104444207784061
12524768 44 18269838614600225975
13140716 1 18266458900666968473
13380535 76 18410285922164686179
161256 15 18197220234903076845
16945 1 18410575093649016165
193761 8 17834114147723950213
20588541 1 18409171004425824997
20645476 183 17677625339573066460
21501502 16 18051133588224609049
2334 1 17906452478415690017
23419403 2 15668639195280155161
23463225 33 18334569118847969104
23552423 10 18045510707255929197
23559900 14 18342468071382275684
241688 4 17905894677953866697
2748010 2 18049440641292657349
5084963 1 17914908766203982667
528886 8 18411698815769855129
53812653 166 18342452664516751257
7364860 26 18129095611269681886

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
3.7
2.96
0.83
1.65
0.01
0
-0.28
0
-0.76
0
-0.47
0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.651

> <PUBCHEM_SHAPE_VOLUME>
152.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046355: 4,6-dimethyl-2,3-dinitrophenol

Structure for CHEM046355: 4,6-dimethyl-2,3-dinitrophenol