ContaminantDB: Showing structure for CHEM006723: METHYL PROPIONATE

11124
  -OEChem-09042102363D

14 13  0     0  0  0  0  0  0999 V2000
    1.1519   -0.6999    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.3261   -0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -0.7669   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664    0.0544    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    0.1028   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.0164    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -1.3920   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.4107    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.7059   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.6021    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.6887    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.7670    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.5984    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092    0.5974   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11124

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
5 0.66
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00002B7400000001

> <PUBCHEM_MMFF94_ENERGY>
3.1839

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289443165469539
16714656 1 18412827966808607335
20096714 4 18339081622021626305
21040471 1 18410855477366209159
29004967 10 18335426776324504675
5460574 1 9223232944492005571

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.21
0.99
0.58
0.13
0.19
0
-0.2
0.01
-0.03
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
198.035

> <PUBCHEM_SHAPE_VOLUME>
73.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006723: METHYL PROPIONATE

Structure for CHEM006723: METHYL PROPIONATE