15857753
  -OEChem-04192402372D

  9  9  0     1  0  0  0  0  0999 V2000
    3.3660   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1461    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  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15857753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
67.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAIAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyloxiran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-oxiranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyloxiran-2-one

> <PUBCHEM_IUPAC_NAME>
3-methyloxiran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyloxiran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyloxiran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H4O2/c1-2-3(4)5-2/h2H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YCHXNMPJFFEIJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
72.021129366

> <PUBCHEM_MOLECULAR_FORMULA>
C3H4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
72.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=O)O1

> <PUBCHEM_CACTVS_TPSA>
29.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
72.021129366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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  5  3

$$$$