ContaminantDB: Showing structure for CHEM020408: Methylpyruvate

11748
  -OEChem-09292116113D

13 12  0     0  0  0  0  0  0999 V2000
    1.0903   -0.6651    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.7110    0.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378    1.3743   -0.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -0.0298    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393   -1.2706   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    0.3206   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -0.4404    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.2474   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999   -2.1540   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -1.3142   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.3041    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    0.4535    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7989   -0.3432   -0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11748

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
6
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.57
3 -0.57
4 0.51
5 0.06
6 0.72
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002DE400000001

> <PUBCHEM_MMFF94_ENERGY>
9.2227

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.151

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11023820691140071854
16714656 1 18265901259013186030
18185500 45 18410006675848662791
20096714 4 18337126651524176717
21040471 1 17844547525508329505
24536 1 17968938741833680041
29004967 10 17531254924151955952
5943 1 14320697167351923741

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.81
1.21
0.78
1.07
0.01
-0.01
-0.71
0.3
-0.26
-0.18
-0.11
0.09
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.7

> <PUBCHEM_SHAPE_VOLUME>
80

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020408: Methylpyruvate

Structure for CHEM020408: Methylpyruvate