ContaminantDB: Showing structure for CHEM005582: 2-ETHYL-4,5-DIMETHYLOXAZOLE

62069
  -OEChem-09042108463D

20 20  0     0  0  0  0  0  0999 V2000
   -0.1929   -1.0731    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    1.1873    0.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8624    0.1076    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    0.0102    0.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.6908   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.6814   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   -0.0390   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -1.7566   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    1.5730   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -0.8821    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    0.8729    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.8592   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921   -0.1042   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413   -0.9093   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436   -2.3973   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -1.3465   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -2.3792    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    2.6240   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4044    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    1.3981   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62069

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
2 -0.57
3 0.3
4 0.18
5 -0.04
6 0.05
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 hydrophobe
5 1 2 3 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000F27500000001

> <PUBCHEM_MMFF94_ENERGY>
0.5455

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18339924917343925429
12932741 1 17749398061299438627
12932764 1 17489869362633611745
14128692 85 18201721687131325246
16945 1 18410863178369126040
20645477 70 18411976949900670487
21040471 1 18194405725907404864
23552423 10 18338239267070721107
2748010 2 18050299359815616268
29004967 10 18334301976087486969
5084963 1 18201434723191587739

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.9
1.59
0.73
2.39
0.14
-0.04
-0.02
-0.72
-1.51
-0.08
0.28
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.831

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005582: 2-ETHYL-4,5-DIMETHYLOXAZOLE

Structure for CHEM005582: 2-ETHYL-4,5-DIMETHYLOXAZOLE