70637290
  -OEChem-05122405312D

 52 51  0     1  0  0  0  0  0999 V2000
    8.2700    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2700    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.8700    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
    8.2700    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3700    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    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    1.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    6.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240    9.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    9.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3121    9.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5390    9.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 42  1  0  0  0  0
  3 16  1  0  0  0  0
  3 47  1  0  0  0  0
  4 16  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
288

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADRSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O4.C5H10O2/c1-3-11(14)9-17-12-7-5-10(6-8-12)13(15)16-4-2;1-4(2)3-5(6)7/h5-8,11,14H,3-4,9H2,1-2H3;4H,3H2,1-2H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
DVKNQMCGCSFWRL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
340.18858861

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

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

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

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.18858861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
15  17  8
15  18  8
17  20  8
18  21  8
19  20  8
19  21  8
8  2  3

$$$$