ContaminantDB: Showing structure for CHEM046352: 2,4-dimethyl-3,5-dinitrophenol

23009683
  -OEChem-10111915073D

23 23  0     0  0  0  0  0  0999 V2000
    0.4357   -3.2832   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.6608   -1.0981 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5395    1.6616    1.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3001    0.5237    1.0975 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3000    0.5234   -1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.2684   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7250    0.3346   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3159    0.8006    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    0.3399    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599   -1.0305    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.1092    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1139   -1.4797   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5978    2.2728    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -1.5429    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9382   -2.1900   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    2.7393    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650    2.7398   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    2.5342   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.1962    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -2.6354    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -1.1984   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -3.7541   -0.0003 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 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  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>
23009683

> <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>
3

> <PUBCHEM_CONFORMER_ID>
015F199300000001

> <PUBCHEM_MMFF94_ENERGY>
54.6879

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410852131555219167
10967382 1 18410573959476807270
11206711 2 18120940494739633469
12382932 28 18337944718245281776
12423570 1 12387355885952265410
12524768 44 18409449163450289331
13140716 1 18410575093295705691
13380535 21 18265348354840667866
13380535 76 18341322400991629426
14817 1 14371206536703620810
16945 1 18266458706987121383
193761 8 17041480510438543878
20510252 161 17550109602958808896
20511035 2 18336270132098261422
20645476 183 17896891047948479772
20645477 70 18339636747019654743
21040471 1 18266741466295885286
21501502 16 18338799025768807782
2334 1 18338516477055515383
23388829 49 18197205954173779759
23419403 2 16523793185756404982
23493267 7 17530970176215324721
23552423 10 18266460901894504469
241688 4 17329147970780191266
2748010 2 18337961193587036487
3071541 236 17976803595667555514
5084963 1 18058723594194855298
53812653 166 18199468946630190112
63268167 104 18341889701773256449
7364860 26 18271241599858462558
81228 2 17690279738797885746

> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
4.18
2.75
0.83
2.04
0.92
0
-1.02
0
-1.5
0
0.12
-0.27
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.161

> <PUBCHEM_SHAPE_VOLUME>
152.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046352: 2,4-dimethyl-3,5-dinitrophenol

Structure for CHEM046352: 2,4-dimethyl-3,5-dinitrophenol