98054
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.7320    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98054

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
162

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAICAAAgAAAIiAFACIgJNiKAMRiCMAAkwAELqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl 2-hydroxypropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropanoic acid (phenylmethyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl 2-hydroxypropanoate

>  <PUBCHEM_IUPAC_NAME>
benzyl 2-hydroxypropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) 2-oxidanylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxypropionic acid benzyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZYTLPUIDJRKAAM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
180.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)OCC1=CC=CC=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)OCC1=CC=CC=C1)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
11  13  8
12  13  8
6  2  3
4  7  8
4  8  8
7  11  8
8  12  8

$$$$
