70571292
  -OEChem-04262422222D

 27 27  0     1  0  0  0  0  0999 V2000
    6.1807    2.4650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    3.5211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057    3.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    4.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    5.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    5.3846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70571292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopropyl-2-phenyl-acetic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopropyl-2-phenylacetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclopropyl-2-phenylacetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-cyclopropyl-2-phenylacetic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopropyl-2-phenyl-ethanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopropyl-2-phenyl-acetic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O2.ClH/c12-11(13)10(9-6-7-9)8-4-2-1-3-5-8;/h1-5,9-10H,6-7H2,(H,12,13);1H

> <PUBCHEM_IUPAC_INCHIKEY>
NJEWLMSIGLJHJB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
212.0604073

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(C2=CC=CC=C2)C(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(C2=CC=CC=C2)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.0604073

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  12  8
11  13  8
12  14  8
13  14  8
7  9  3
8  10  8
8  11  8

$$$$