ContaminantDB: Showing structure for CHEM027256: 2,5-Dimethyloxazole

89961
  -OEChem-09042105023D

14 14  0     0  0  0  0  0  0999 V2000
    0.0391   -0.9104   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717    1.2008    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -0.0509   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0431   -0.0848   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    1.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386   -0.6399    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.7437    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    2.1595    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -1.2625    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -1.2647   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    0.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -1.3714    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.0031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.3735   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89961

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
2 -0.57
3 -0.04
4 0.3
5 0.08
6 0.18
7 0.18
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00015F6900000001

> <PUBCHEM_MMFF94_ENERGY>
1.5957

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18412267203178214446
21040471 1 17834114525728311169
23552423 10 18044384833409333006
29004967 10 18409731797909934035

> <PUBCHEM_SHAPE_MULTIPOLES>
133.21
2.85
1.23
0.59
0.01
0.31
0
-1.09
0
-0.01
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.715

> <PUBCHEM_SHAPE_VOLUME>
80.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027256: 2,5-Dimethyloxazole

Structure for CHEM027256: 2,5-Dimethyloxazole