71294930
  -OEChem-04192415012D

 29 29  0     1  0  0  0  0  0999 V2000
    4.5981    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71294930

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgINjKANRiAcQAlwAEIuYfKyLCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(1,3-dihydroxypropyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-dihydroxypropyl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(1,3-dihydroxypropyl)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(1,3-dihydroxypropyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[1,3-bis(oxidanyl)propyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,3-dihydroxypropyl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O4/c1-15-11(14)9-5-3-2-4-8(9)10(13)6-7-12/h2-5,10,12-13H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ARYLOMZDYVRVFP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
210.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
210.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC=C1C(CCO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC=C1C(CCO)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5  1  3
10  12  8
11  13  8
12  13  8
7  10  8
7  8  8
8  11  8

$$$$