71254369
  -OEChem-05072401572D

 36 36  0     1  0  0  0  0  0999 V2000
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71254369

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCCYAAkwAEIiAeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(3-acetoxybutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(3-acetyloxybutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(3-acetyloxybutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(3-acetyloxybutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(3-acetyloxybutyl)phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(3-acetoxybutyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O4/c1-10(18-11(2)15)3-4-12-5-7-13(8-6-12)9-14(16)17/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
JCUZQBMPYCHJAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
250.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
250.29

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$