ContaminantDB: Showing structure for CHEM005412: 2,5-DIMETHYL-4-ETHYLOXAZOLE

121694
  -OEChem-09042108463D

20 20  0     0  0  0  0  0  0999 V2000
   -1.2587   -0.9087   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    1.1570    0.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.2324    0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    0.6391    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.0233    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.4264   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.9853   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579   -2.3706   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818    0.8624   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    1.5128    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -0.1566    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    0.1232   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.2887   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    1.8074   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -2.9596   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276   -2.3324   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.8947    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300    0.3806    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    1.9458   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    0.6056   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  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>
121694

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
2 -0.57
3 0.05
4 0.18
5 -0.04
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>
0001DB5E00000002

> <PUBCHEM_MMFF94_ENERGY>
0.4009

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18268995469712746992
14325111 11 18410011056741665464
20645464 45 17844237635186406864
21040471 1 18339634641836592592
23235685 24 18409164419850693524
23552423 10 18194399992099729887
5084963 1 17986959737265190129
528862 383 18190171304728654866

> <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.44
1.85
0.71
0.44
1.37
-0.02
-1.92
-0.56
-0.47
-0.09
-0.23
-0.09
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
349.956

> <PUBCHEM_SHAPE_VOLUME>
106.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005412: 2,5-DIMETHYL-4-ETHYLOXAZOLE

Structure for CHEM005412: 2,5-DIMETHYL-4-ETHYLOXAZOLE