71254267
  -OEChem-04252422192D

 42 42  0     1  0  0  0  0  0999 V2000
    2.8660   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  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
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71254267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADRSgmAIyCIAABgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[3-(1-oxopropoxy)butyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(3-propanoyloxybutyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(3-propionyloxybutyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4/c1-4-15(17)20-11(2)5-6-13-7-9-14(10-8-13)12(3)16(18)19/h7-12H,4-6H2,1-3H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
LJVCHEWXPVQDAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
278.15180918

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
278.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC(C)CCC1=CC=C(C=C1)C(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)OC(C)CCC1=CC=C(C=C1)C(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.15180918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  3
11  14  8
12  15  8
7  13  3
8  11  8
8  12  8
9  14  8
9  15  8

$$$$