67915060
  -OEChem-04192416222D

 41 40  0     1  0  0  0  0  0999 V2000
    7.4040    3.6965    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    4.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    2.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    5.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 20  1  0  0  0  0
  2 38  1  0  0  0  0
  3 20  2  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 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
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67915060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACCAADQCAmAAyCIAAAhCIQiDSCIACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isobutylphenyl)propanoic acid;phosphoric acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;phosphoric acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methylpropyl)phenyl]propanoic acid;phosphoric acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;phosphoric acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methylpropyl)phenyl]propanoic acid;phosphoric acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isobutylphenyl)propionic acid;phosphoric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.H3O4P/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-5(2,3)4/h4-7,9-10H,8H2,1-3H3,(H,14,15);(H3,1,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
OOBDLCMSPGHYMK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
304.10757538

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21O6P

> <PUBCHEM_MOLECULAR_WEIGHT>
304.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.10757538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  15  8
10  16  8
11  17  8
11  18  8
12  19  3
15  17  8
16  18  8

$$$$