ContaminantDB: Showing structure for CHEM046353: 2,6-dimethyl-3,4-dinitrophenol

12266176
  -OEChem-10111915073D

23 23  0     0  0  0  0  0  0999 V2000
   -3.2721    0.8958    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.7359   -1.0976 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0233    1.7341    1.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.7274   -1.0969 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3233   -1.7288    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    1.3845   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7825   -1.4622    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8932    1.1360    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -1.0596   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    0.5538   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311    0.3293    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -0.8350   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -1.6418   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    2.6251    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -1.9396   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -2.7250   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    3.0574   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    2.9515    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    3.0573    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -1.7657    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133   -1.7645   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344   -3.0006   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    0.2223    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 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>
12266176

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00BB2AC000000001

> <PUBCHEM_MMFF94_ENERGY>
53.5651

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050567335741699105
11206711 2 18048595915667225389
12382932 28 18339633542399051969
12423570 1 13074981146120863213
12524768 44 18412827988563083591
13140716 1 18410573968488761459
13380535 21 18339094773311778441
13380535 220 18192440675190108148
161256 15 18341057405482576310
16945 1 18194401096027637703
193761 8 18410573968161648421
20511035 2 18341603807042933829
20588541 1 17975419323724394987
20645476 183 16812356005435536188
21501502 16 18410575106507310443
22344851 341 18408316700780801315
2334 1 18338236076237113259
23419403 2 16251854372283043697
23463225 33 18263072387335640000
23552423 10 18261114101276145743
23559900 14 17695065493025593566
241688 4 18409170991456299979
2748010 2 18410574011364509615
53812653 166 18199748231606174441
57177213 63 18116439330390355044
7364860 26 18272933842821868678

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
4.02
2.79
0.83
1.27
0.53
0
-0.97
0
-0.4
0
-0.55
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.754

> <PUBCHEM_SHAPE_VOLUME>
152.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046353: 2,6-dimethyl-3,4-dinitrophenol

Structure for CHEM046353: 2,6-dimethyl-3,4-dinitrophenol