ContaminantDB: Showing structure for CHEM031291: 5-Ethyl-2,4-dimethyloxazole

525776
  -OEChem-09042108463D

20 20  0     0  0  0  0  0  0999 V2000
   -0.4310   -1.0797    0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    0.9714   -0.1794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.1777    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290   -0.6985    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    1.0654    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -0.3145   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064   -1.0983   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    2.3626   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -1.0307   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    0.0551    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -1.5712    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.8781   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -1.4806   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -0.2390   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    3.1629   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    2.6176    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    2.3373   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -1.5445    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -0.3362   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -1.7735   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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  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>
525776

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

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

> <PUBCHEM_CONFORMER_ID>
000805D000000002

> <PUBCHEM_MMFF94_ENERGY>
0.471

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340188739925850530
14128692 85 18412548742410577543
161256 15 18335416936723377437
16714656 1 18194968435237013064
20645477 70 18194954378458744631
20711978 78 18127679629234666501
21040471 1 17401477152996236176
23552423 10 18261393381371476879
2748010 2 18338504283616845396
29004967 10 18272645749126650618

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.37
1.91
0.71
0.4
1.3
0.01
-2.03
0.49
-0.51
0.12
-0.23
-0.09
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.862

> <PUBCHEM_SHAPE_VOLUME>
106.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031291: 5-Ethyl-2,4-dimethyloxazole

Structure for CHEM031291: 5-Ethyl-2,4-dimethyloxazole