70563893
  -OEChem-04242414382D

 28 26  0     0  0  0  0  0  0999 V2000
    5.3075    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5090    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    3.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6430    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    4.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
70563893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
114

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethane;2-phenylacetic acid;hydrochloride

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane;2-phenylethanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethane;2-phenylacetic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2.C2H6.ClH/c9-8(10)6-7-4-2-1-3-5-7;1-2;/h1-5H,6H2,(H,9,10);1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
YTMDIQYGAJTBDJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
202.0760574

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
202.68

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.0760574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$