SynCED: Showing structure for CHEM046305: 2-methyl-3,4-dinitrophenol

3032394
  -OEChem-10111915053D

20 20  0     0  0  0  0  0  0999 V2000
   -3.5427   -0.4960   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.1165   -1.0976 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1487    2.1164    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133   -1.0368   -1.0977 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6132   -1.0373    1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.6202    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0129   -0.9720    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.4437    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830   -0.5873    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -1.9641   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8488    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515   -2.9545   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -2.7504   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    2.4697   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    1.8518   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    2.4691    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.3918   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  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 10  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 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  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
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3032394

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.13
11 0.08
12 -0.15
13 -0.15
14 0.14
15 0.15
16 0.15
2 -0.52
20 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>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002E454A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336825286896595783
12382932 28 18123462774503448251
12423570 1 11748591345868323081
12524768 44 18268431419994672207
13140716 1 18338797943911900715
13380535 21 18049459324326457443
13380535 220 18336554832405306157
161256 15 18339364179187748773
16945 1 18410856542824300519
193761 8 18266458887512612039
20511035 2 18267864067620625287
21501502 16 18195244644742431695
2334 1 18050004690773667019
23419403 2 16042440408377902931
23552423 10 18116996800065895727
23559900 14 18055355739626735574
2748010 2 18339355258392975453
5084963 1 18130791148620749211
53812653 166 18197770003902560257
7364860 26 18129102393086189896

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
3.69
2.49
0.85
0.6
0.83
0
-0.84
0
-0.14
0
-0.52
0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.834

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM046305: 2-methyl-3,4-dinitrophenol

Structure for CHEM046305: 2-methyl-3,4-dinitrophenol

Structure