53654
 OpenBabel05082101102D

 16 16  0  0  1  0  0  0  0  0999 V2000
    4.2601    0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  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
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53654

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
98.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACAjhgAYCAAIABAAgAQAgBAQAAAAAAAAAAAAQAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethyl-2,5-dihydrooxazole

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethyl-2,5-dihydrooxazole

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethyl-3-oxazoline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H9NO/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XHHACWPFKDHDGD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
99.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
99.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1N=C(CO1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1N=C(CO1)C

>  <PUBCHEM_CACTVS_TPSA>
21.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  6  3

$$$$
