70185912
  -OEChem-04262418512D

 38 38  0     1  0  0  0  0  0999 V2000
    6.2089    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0749    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    6.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    5.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70185912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELuYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzoic acid;1-phenoxypropan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid;1-phenoxy-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzoic acid;1-phenoxypropan-2-ol

> <PUBCHEM_IUPAC_NAME>
benzoic acid;1-phenoxypropan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzoic acid;1-phenoxypropan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid;1-phenoxypropan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O2.C7H6O2/c1-8(10)7-11-9-5-3-2-4-6-9;8-7(9)6-4-2-1-3-5-6/h2-6,8,10H,7H2,1H3;1-5H,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
AKEYNRNPUZXASQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
274.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
274.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(COC1=CC=CC=C1)O.C1=CC=C(C=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(COC1=CC=CC=C1)O.C1=CC=C(C=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  2  3
8  10  8
8  9  8
9  11  8

$$$$