ContaminantDB: Showing structure for CHEM026946: 2-Methoxy-1,4-benzoquinone

76146
  -OEChem-09042104453D

16 16  0     0  0  0  0  0  0999 V2000
    1.9279    0.9510    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -1.7938    0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    1.2154   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    0.3753    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275   -1.0937    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    1.1227    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7421    0.5241   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -1.6896   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059   -0.9382   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    1.3267   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    2.1974    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -2.7631   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.3825   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.4610   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    1.7556   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    2.0901   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76146

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
2 -0.57
3 -0.57
4 0.09
5 0.54
6 -0.14
7 0.54
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001297200000002

> <PUBCHEM_MMFF94_ENERGY>
25.8894

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18195802097126833757
12423570 1 16625450002154473668
12716758 59 18197785599039672476
12897270 3 18267301126103949925
13380535 21 18339094743094085083
16945 1 18196084675746732155
21040471 1 18412538838226529457
23552423 10 18335416854997757322
23559900 14 18201446913438155460
241688 4 16828129057881420691
2748010 2 18411419501230324607
5084963 1 17985536759071379627

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
3.25
1.93
0.69
0.46
0.59
0.04
-1.35
0.45
0
0.04
0.17
-0.07
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.93

> <PUBCHEM_SHAPE_VOLUME>
107

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026946: 2-Methoxy-1,4-benzoquinone

Structure for CHEM026946: 2-Methoxy-1,4-benzoquinone