121694
 OpenBabel05082101102D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.4680    0.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.8242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5365   -1.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    0.0442    0.0000 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_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
94.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAAAAAACAyBlgAChBIIFECoAYVwVAQAiCArYCAAGAG1QAgGIBJEACIPCCCkBADYCAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-2,5-dimethyl-oxazole

>  <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-2,5-dimethyloxazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-2,5-dimethyl-1,3-oxazole

>  <PUBCHEM_IUPAC_NAME>
4-ethyl-2,5-dimethyl-1,3-oxazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-2,5-dimethyl-1,3-oxazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ethyl-2,5-dimethyl-oxazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YZZBROGKUWYQOL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
125.084064

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
125.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(OC(=N1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(OC(=N1)C)C

>  <PUBCHEM_CACTVS_TPSA>
26

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.084064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  6  8
2  3  8
2  6  8
3  5  8

$$$$
