67869659
  -OEChem-04262417452D

 35 34  0     1  0  0  0  0  0999 V2000
    6.0010    3.7150    0.0000 Cl  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
    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  1  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
    1.4030    2.2400    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
    7.0010    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67869659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.ClH/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);1H/t10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
JMZWZXMHONGMPL-HNCPQSOCSA-N

> <PUBCHEM_EXACT_MASS>
242.1073575

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
242.74

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.1073575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  13  8
12  14  8
6  11  8
6  12  8
7  13  8
7  14  8
8  15  5

$$$$