ContaminantDB: Showing structure for CHEM046315: 6-methyl-2,3-dinitrophenol

14768193
  -OEChem-10111915063D

20 20  0     0  0  0  0  0  0999 V2000
   -1.9439   -1.8296    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -2.1067   -1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1850   -2.1067    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    1.0747    1.0978 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6013    1.0749   -1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -1.6153   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0018    0.9995    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1869    0.5430    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -0.4502   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    0.8215   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    1.8145    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    0.4162   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    2.7072    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    2.9517    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -0.1121   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -0.1124    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1634    1.3970   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116   -1.7757    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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>
14768193

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
11 0.13
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>
4

> <PUBCHEM_CONFORMER_ID>
00E1584100000001

> <PUBCHEM_MMFF94_ENERGY>
48.883

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18411703166983098097
12382932 28 18411416237239666321
12423570 1 12259300039856941345
12524768 44 18340772533540181879
13140716 1 18194682807396718937
13380535 21 18339658792727991147
13380535 220 17833281821748164524
13380535 76 18410567414247328539
161256 15 18267591212574601997
16945 1 18410574011301472293
193761 8 18122626050618788005
20588541 1 18410577309920582765
20645476 183 17605564464206608556
20645477 70 18339637825225056167
21501502 16 18195248819487612145
2334 1 17834394905863219529
23463225 33 18334005099458351016
23552423 10 18189622635530774133
23559900 14 16758313368533537558
241688 4 17903361407316091145
2748010 2 17978506769623754389
5084963 1 17842008967697098009
528862 383 18335416820890862833
528886 8 18339641247538699705
53812653 166 18271239521215734345
57177213 63 18260840275515006500
7364860 26 18129096732298188270

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
3.94
2.36
0.85
1.57
0.72
0
-0.78
0
-0.67
0
-0.53
0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.502

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046315: 6-methyl-2,3-dinitrophenol

Structure for CHEM046315: 6-methyl-2,3-dinitrophenol