ContaminantDB: Showing structure for CHEM046342: 3,5-dimethyl-4-nitrophenol

138466
  -OEChem-10111915083D

21 21  0     0  0  0  0  0  0999 V2000
    3.5673    0.0001   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    1.0977    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6118   -1.0975   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.0001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    1.2080    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.2082    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    2.5211    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -2.5213    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    2.1462   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644   -2.1426    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1876    2.6725    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    3.3454    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875    2.6724   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -3.3452    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -2.6723    0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -2.6728   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829    0.9200   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
138466

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.08
11 0.14
12 0.14
13 0.15
14 0.15
2 -0.52
21 0.45
3 -0.52
4 0.91
5 0.13
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
15

> <PUBCHEM_CONFORMER_ID>
00021CE200000001

> <PUBCHEM_MMFF94_ENERGY>
50.7458

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458702602152007
12032990 46 18410864295023972486
12423570 1 12938741592684677988
13380535 76 17977094669922526765
14325111 11 18410573985399461920
16945 1 18410856564209043974
193761 8 17690280408865199942
20588541 1 18342181076617981310
20871998 184 18200879598795453246
21040471 1 18410856598447515010
2334 1 18338799021568506657
23402539 116 18271513277867136790
23402655 69 18196073475226769117
23552423 10 17831867849805296406
23559900 14 18342744014556718180
241688 4 18194396916797456314
2748010 2 18410856568377449821
5084963 1 18202283636299175515
528886 8 18411131407634995441
66348 1 18410854339183908617

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
3.55
2.44
0.58
0.94
0
0
0
0
-0.81
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.745

> <PUBCHEM_SHAPE_VOLUME>
127.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046342: 3,5-dimethyl-4-nitrophenol

Structure for CHEM046342: 3,5-dimethyl-4-nitrophenol