70461575
  -OEChem-05102422412D

 29 28  0     1  0  0  0  0  0999 V2000
    6.0010    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70461575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-3-methyl-2-phenyl-butanoic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-3-methyl-2-phenylbutanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-3-methyl-2-phenylbutanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2S)-3-methyl-2-phenylbutanoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-methyl-2-phenyl-butanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-3-methyl-2-phenyl-butyric acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2.ClH/c1-8(2)10(11(12)13)9-6-4-3-5-7-9;/h3-8,10H,1-2H3,(H,12,13);1H/t10-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOSZTZQVQPMSKM-PPHPATTJSA-N

> <PUBCHEM_EXACT_MASS>
214.0760574

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
214.69

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.0760574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  12  8
11  13  8
12  14  8
13  14  8
5  9  6
6  10  8
6  11  8

$$$$