70605065
  -OEChem-05052416322D

 46 46  0     0  0  0  0  0  0999 V2000
    7.0749    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4409    7.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9968    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779    9.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309   10.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    9.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    7.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7509    7.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779    8.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70605065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADESAmAAyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeIyOCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-[4-(3-oxo-3-phenyl-propyl)phenoxy]propanoic acid;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-[4-(3-oxo-3-phenylpropyl)phenoxy]propanoic acid;hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-[4-(3-oxo-3-phenylpropyl)phenoxy]propanoic acid;hydrate

> <PUBCHEM_IUPAC_NAME>
2-methyl-2-[4-(3-oxo-3-phenylpropyl)phenoxy]propanoic acid;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-[4-(3-oxidanylidene-3-phenyl-propyl)phenoxy]propanoic acid;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(3-keto-3-phenyl-propyl)phenoxy]-2-methyl-propionic acid;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O4.H2O/c1-19(2,18(21)22)23-16-11-8-14(9-12-16)10-13-17(20)15-6-4-3-5-7-15;/h3-9,11-12H,10,13H2,1-2H3,(H,21,22);1H2

> <PUBCHEM_IUPAC_INCHIKEY>
AYIDHLFLFJIKKY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
330.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2.O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)O)OC1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2.O

> <PUBCHEM_CACTVS_TPSA>
64.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  15  8
10  16  8
13  15  8
14  16  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
8  13  8
8  14  8

$$$$