ContaminantDB: Showing structure for CHEM045069: methyl (2R)-2-fluoropropanoate

10909512
  -OEChem-10101916083D

14 13  0     1  0  0  0  0  0999 V2000
   -2.0114   -0.7810    0.2191 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.6522    0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -1.4274   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0846    0.2065    0.3851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4963    1.3763   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869   -0.3036    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    0.2771   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.4767    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.6844   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8321    2.2355   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802    1.0941   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.5767    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.1249    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    0.0428   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 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>
10909512

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
2 -0.43
3 -0.57
4 0.4
6 0.66
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00A6774800000001

> <PUBCHEM_MMFF94_ENERGY>
5.6179

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18339083816565311300
20096714 4 18411980234933063896
21040471 1 18191584142652287917
24536 1 17986385590469158745
29004967 10 15267072474981369398
5084963 1 18411984688872120280
5460574 1 9007068954371377648

> <PUBCHEM_SHAPE_MULTIPOLES>
125.04
2.88
1.26
0.67
1.12
0.06
0.01
-0.55
-0.01
-0.35
0.19
-0.05
-0.03
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
229.52

> <PUBCHEM_SHAPE_VOLUME>
80.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045069: methyl (2R)-2-fluoropropanoate

Structure for CHEM045069: methyl (2R)-2-fluoropropanoate