70637032
  -OEChem-04192406042D

 49 48  0     1  0  0  0  0  0999 V2000
    8.2700    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4040    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5800    1.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240    8.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    8.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3121    8.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921    9.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 43  1  0  0  0  0
  3 13  1  0  0  0  0
  3 44  1  0  0  0  0
  4 13  2  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 24  1  0  0  0  0
  8 13  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
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 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 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  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>
70637032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
276

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADRSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-hydroxypropoxy)benzoic acid ethyl ester;3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-(2-oxidanylpropoxy)benzoate;3-methylbutanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-hydroxypropoxy)benzoic acid ethyl ester;3-methylbutyric acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
HUVNPRGBUPJRBX-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)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=CC=C(C=C1)OCC(C)O.CC(C)CC(=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
11  2  3

$$$$