ContaminantDB: Showing structure for CHEM013193: Methyl 2-methoxyacetate

80507
  -OEChem-10091910323D

15 14  0     0  0  0  0  0  0999 V2000
    1.8192   -0.3386    0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.7565    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.3646   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    0.5983   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -0.1464   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    0.3003    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    0.1944    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    1.2316    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    1.2032   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.9004   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -0.4729    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.9294    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -0.4081   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6096    1.0164    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.4081    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80507

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
2
8
10
3
4
9
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
2 -0.43
3 -0.57
4 0.34
5 0.66
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 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>
1

> <PUBCHEM_CONFORMER_ID>
00013A7B00000001

> <PUBCHEM_MMFF94_ENERGY>
9.7755

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.156

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13542464262982905729
14325111 11 18410856534017750305
14390081 3 18201434796396117712
16714656 1 18407759235426672621
20096714 4 18408603664620077825
21040471 1 18410856542475790126
29004967 10 15285358405650017740
5460574 1 9295287239873691904

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
4.35
0.95
0.57
0.97
0.21
0
-0.63
-0.02
-0.18
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
227.101

> <PUBCHEM_SHAPE_VOLUME>
82.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013193: Methyl 2-methoxyacetate

Structure for CHEM013193: Methyl 2-methoxyacetate