ContaminantDB: Showing structure for CHEM046338: 3,5-dimethyl-2,4-dinitrophenol

349128
  -OEChem-10111915073D

23 23  0     0  0  0  0  0  0999 V2000
    2.3587    2.0717   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5052   -0.1503    0.0005 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.3920   -2.0424   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -1.9856    0.0022 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5212   -0.0663    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -0.7906    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4610   -0.7332    0.0009 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0148   -0.7523   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.0680   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    1.3268   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152   -0.0418   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    1.3531   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    2.0372   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -2.2513   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    2.0931    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    3.1247   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -2.8803   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777   -2.6434    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -2.5970   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    1.9245    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    3.1721    0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.9268   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    3.0207   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  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  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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>
349128

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.14
11 0.13
12 0.08
13 -0.15
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 0.13

> <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>
36

> <PUBCHEM_CONFORMER_ID>
000553C800000001

> <PUBCHEM_MMFF94_ENERGY>
91.4399

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856555434499557
11132069 177 18266172829895467552
11206711 2 18408888412372398485
12382932 28 18124031234794343721
12423570 1 17389647915309528965
13140716 1 18411137996004434777
13380535 76 18123464986675369023
16945 1 18410575076125930823
193761 8 18410575093284928357
20588541 1 18051694334754150109
21501502 16 18410578387509137077
22802520 49 17698454230088684110
2334 1 18410856598342344781
23463225 33 18336829693163788832
23552423 10 18334296491287753148
23559900 14 18198342845962619502
241688 4 18408885109558651305
2748010 2 18410290315478438669
2897 32 18265052607629461044
5084963 1 18202001031719666329
528886 8 18267016172214382968
53812653 166 18269550537905490056
63268167 104 18268715076862040825
7364860 26 18342739662974430584
8809292 202 18260833738696218331

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
4.48
2.66
0.57
0.28
0.08
0
0.29
0
-0.23
0
-0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.161

> <PUBCHEM_SHAPE_VOLUME>
149.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046338: 3,5-dimethyl-2,4-dinitrophenol

Structure for CHEM046338: 3,5-dimethyl-2,4-dinitrophenol