ContaminantDB: Showing structure for CHEM026973: 2',5'-Dihydroxyacetophenone

10279
  -OEChem-09042104473D

19 19  0     0  0  0  0  0  0999 V2000
    1.2360   -2.1392   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    1.4662   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -0.1365    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    0.1349   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -1.2362    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    1.0431   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    0.5804    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -1.6987    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.6379   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.7905    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    2.1385    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.1163   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -2.7639    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -1.1569    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    2.5965    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    2.5972   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854    2.3098    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -3.0382   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775    2.3707   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 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
M  END
> <PUBCHEM_COMPOUND_CID>
10279

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 -0.15
11 0.06
12 0.15
13 0.15
14 0.15
18 0.45
19 0.45
2 -0.53
3 -0.57
4 0.09
5 0.08
6 -0.15
7 0.08
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 acceptor
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
16

> <PUBCHEM_CONFORMER_ID>
0000282700000001

> <PUBCHEM_MMFF94_ENERGY>
29.5304

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18410006611677386883
14325111 11 18410575132008238276
16945 1 18410575058919687879
193761 8 18410855464629273159
19973954 147 18266461086462254932
20871998 184 17767414843236448510
21040471 1 18410856572561621217
23552423 10 18335138743159605646
23559900 14 18343312449199246460
241688 4 17331120494619101570
2748010 2 18338237196854293044
369184 2 18270119165779075352
5084963 1 18130229375240265290
528886 8 18411132502698668609

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.66
2.17
0.59
0.49
0.26
0
-1.4
0
0.05
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.684

> <PUBCHEM_SHAPE_VOLUME>
118

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026973: 2',5'-Dihydroxyacetophenone

Structure for CHEM026973: 2',5'-Dihydroxyacetophenone