9312
  -OEChem-11232503352D

 14 14  0     0  0  0  0  0  0999 V2000
    3.7601   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957    0.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
9312

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
65.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAEAAAACAyBlgAyhJAQAACpAaRyQgCAAAAkIgAgGCE2bFoAJhoAgZIAEYBmABgISUIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dimethylisoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dimethylisoxazole

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dimethylisoxazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FICAQKBMCKEFDI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
97.052763847

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
97.12

> <PUBCHEM_SMILES>
CC1=CC(=NO1)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC(=NO1)C

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
97.052763847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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  2  8
1  3  8
2  4  8
3  5  8
4  5  8

$$$$
