70597839
  -OEChem-05181322232D

 38 37  0     1  0  0  0  0  0999 V2000
    6.8671    3.1200    0.0000 Cl  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
    4.8671    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  3  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
    3.1350    3.6200    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
    1.4030    1.6200    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    6.1200    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
    4.0010    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  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
    3.1350    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.5000    0.0000 H   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
    1.7320    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    6.1200    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
    1.6490    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    5.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.8100    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
    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
    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
    4.5380    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70597839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-(3-propan-2-ylphenyl)butanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
3-methyl-2-(3-propan-2-ylphenyl)butanoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-(3-propan-2-ylphenyl)butanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-m-cumenyl-3-methyl-butyric acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2.ClH/c1-9(2)11-6-5-7-12(8-11)13(10(3)4)14(15)16;/h5-10,13H,1-4H3,(H,15,16);1H

> <PUBCHEM_IUPAC_INCHIKEY>
PIFGUSPUSTUZFM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
256.123008

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
256.76834

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.123008

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  15  8
14  15  8
4  5  3
6  12  8
6  9  8
7  14  8
7  9  8

$$$$