Showing structure for FDB017011 (2-Ethyl-5-methyloxazole)

528403
  -OEChem-09042108443D

17 17  0     0  0  0  0  0  0999 V2000
    0.2985   -0.8062   -0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627    1.3910    0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -0.2073   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.1927   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -0.1647    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -0.5920    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    1.1682    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -0.9817    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    0.6189   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -1.0524   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.4386    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316   -0.8746    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    0.2459    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    1.9715    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -1.7519    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -1.4763   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.3687    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 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
M  END
> <PUBCHEM_COMPOUND_CID>
528403

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
14 0.15
2 -0.57
3 0.18
4 0.3
5 -0.04
7 0.08
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 hydrophobe
5 1 2 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0008101300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1223

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339627976158197122
12897270 3 7781518096800655579
14390081 3 10087644797136298955
21040471 1 17980757456666175244
23552423 10 18045788875461542198
29004967 10 18408602577998574841

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.68
1.23
0.72
0.87
0.28
-0.02
-1.46
-0.53
-0.42
-0.07
0.25
-0.04
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
308.068

> <PUBCHEM_SHAPE_VOLUME>
92.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI