ContaminantDB: Showing structure for CHEM046328: 3,6-dimethyl-2,4-dinitrophenol

96534
  -OEChem-10111915073D

23 23  0     0  0  0  0  0  0999 V2000
    2.5709    1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028   -2.5221    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2500   -0.8713   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    0.5630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9731   -1.5319   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -1.2992    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7236   -0.3035    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3214   -0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014   -0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    1.9313   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.0070   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -2.2706    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5117    3.3988    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    2.2278    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714   -2.7286   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -2.7128    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578   -2.7355   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    3.6861    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    3.6864   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    3.9860    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.4183   -0.0001 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  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 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>
96534

> <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>
17

> <PUBCHEM_CONFORMER_ID>
0001791600000001

> <PUBCHEM_MMFF94_ENERGY>
82.7918

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050287264892519661
10967382 1 18410855421542034407
11471102 20 18410288138420357221
13140716 1 18266459802235411361
13380535 76 17976814607884405642
14648413 74 18191869139644502385
16945 1 18194682794147475429
17990270 104 18337106881868665787
193761 8 17834114530054920486
20588541 1 18335702809672681084
20645477 70 18119517980856393415
20871998 184 17912636908877240046
21501502 16 18266177412546665303
2334 1 18410856546829046021
23402539 116 18270104734984736918
23463225 33 18410012096065514442
23526114 1 18410574006726521053
23552423 10 18194964264992554327
23559900 14 17909567382653520308
241688 4 18266459810709242864
2748010 2 18338510846353247525
3071541 12 18339083820834450453
3071541 158 18260828198172595341
53812653 166 18198340847805716816
63268167 104 18411422838535945265
7364860 26 18268711795211783257
81228 2 18048886186399354424

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
4.07
3.18
0.57
1.78
1.02
0
-0.99
0
-1.22
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.914

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046328: 3,6-dimethyl-2,4-dinitrophenol

Structure for CHEM046328: 3,6-dimethyl-2,4-dinitrophenol