57434622
  -OEChem-04262412382D

 18 17  0     1  0  0  0  0  0999 V2000
    4.2690   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  4  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  RAD  1   7   2
M  END
> <PUBCHEM_COMPOUND_CID>
57434622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
45.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAEAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11O2/c1-4(2)5(7)3-6/h4-7H,1,3H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WXUCXZJJVCPWEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
103.075904589

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11O2

> <PUBCHEM_MOLECULAR_WEIGHT>
103.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC([CH2])C(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC([CH2])C(CO)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.075904589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4  1  3
3  6  3

$$$$