70636890
  -OEChem-04262406012D

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    7.4040    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5380    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.8169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    4.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    5.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    2.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5800    6.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    7.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 37  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 42  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70636890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADhSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeIzIDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
2,2-dimethylpropanoic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylpropanoic acid;1-[4-(2-oxidanylpropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid;1-[4-(2-hydroxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3.C5H10O2/c1-8(12)7-14-11-5-3-10(4-6-11)9(2)13;1-5(2,3)4(6)7/h3-6,8,12H,7H2,1-2H3;1-3H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
GRMOMBWKIFRMFF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
296.16237386

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O5

> <PUBCHEM_MOLECULAR_WEIGHT>
296.36

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.16237386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
13  16  8
13  17  8
15  18  8
15  19  8
16  18  8
17  19  8
11  4  3

$$$$