ContaminantDB: Showing structure for CHEM012030: Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester

67710
  -OEChem-10091910183D

6  5  0     0  0  0  0  0  0999 V2000
   -0.9166   -0.3304    1.2192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -0.8906   -0.8950 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182    1.2207   -0.3231 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.0000   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    0.0004   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  3  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67710

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.34
2 -0.34
3 -0.34
4 -0.56
5 1.22
6 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <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>
0001087E00000001

> <PUBCHEM_MMFF94_ENERGY>
0.6696

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10087380914160749986
20096714 4 18044652005923194028
21015797 1 12462134813896793329
24536 1 17676204680424225116
29004967 10 18120086444872362203
5943 1 16528567265259584261

> <PUBCHEM_SHAPE_MULTIPOLES>
96.67
1.9
0.86
0.86
1.25
0.21
0.02
0
0
-0.3
-0.01
-0.3
-0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
183.172

> <PUBCHEM_SHAPE_VOLUME>
58.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012030: Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester

Structure for CHEM012030: Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2-ethanediylbis(oxy-2,1-ethanediyl) ester