70636702
  -OEChem-05082416362D

 49 48  0     1  0  0  0  0  0999 V2000
    3.1350    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0300    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
    8.2700    7.1200    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    4.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0300    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    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.5669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    5.7060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    5.9329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    5.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    3.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.9739    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    4.8400    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
    8.0580    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4460    8.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8260    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 39  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 44  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70636702

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADhSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxypropoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid;4-(2-hydroxypropoxy)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxypropoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxypropoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylpropanoic acid;ethyl 4-(2-oxidanylpropoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid;4-(2-hydroxypropoxy)benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O4.C5H10O2/c1-3-15-12(14)10-4-6-11(7-5-10)16-8-9(2)13;1-5(2,3)4(6)7/h4-7,9,13H,3,8H2,1-2H3;1-3H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
WGHATTZUKHLVJZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
326.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
326.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)OCC(C)O.CC(C)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)OCC(C)O.CC(C)(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.17293854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14  17  8
14  18  8
16  19  8
16  20  8
17  19  8
18  20  8
12  4  3

$$$$