57658745
 OpenBabel05082101102D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.5032   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    0.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0674    0.0000 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  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57658745

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
124

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAAAAAACATBkgQuhBIIFECoAJF3VAYAiCA/QCAAUAH7QEgGIAhAgCQPCICABgDQQMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-methyloxazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2-methyl-5-oxazolyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-methyl-1,3-oxazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2-methyl-1,3-oxazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methyl-1,3-oxazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-methyloxazol-5-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO2/c1-4(8)6-3-7-5(2)9-6/h3H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZUAVBZWESOIWQP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
125.047678

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
125.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(O1)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(O1)C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
43.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
125.047678

>  <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  4  8
1  5  8
3  5  8
3  6  8
4  6  8

$$$$
