70291583
  -OEChem-05102423042D

 47 48  0     1  0  0  0  0  0999 V2000
    4.5981    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 47  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70291583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCCcQAkwAEImYeIyPCOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(3-propoxybutyl)phenyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(3-propoxybutyl)phenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(3-propoxybutyl)phenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[2-(3-propoxybutyl)phenyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(3-propoxybutyl)phenyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(3-propoxybutyl)phenyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24O3/c1-3-14-23-15(2)8-9-16-6-4-5-7-19(16)17-10-12-18(13-11-17)20(21)22/h4-7,10-13,15H,3,8-9,14H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
TXIXJMDAGCMHBW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
312.17254462

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24O3

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC(C)CCC1=CC=CC=C1C2=CC=C(C=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC(C)CCC1=CC=CC=C1C2=CC=C(C=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.17254462

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
12  17  8
12  18  8
13  16  8
15  16  8
17  20  8
18  21  8
20  22  8
21  22  8
5  9  3
7  10  8
7  8  8
8  13  8

$$$$