70566392
  -OEChem-05082417552D

 43 41  0     0  0  0  0  0  0999 V2000
    7.0685    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0685    0.0000    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
    8.2700   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.6200    0.0000 O   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
    1.4030    4.6200    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
    3.1350    4.6200    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
    0.5369    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    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.6200    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
    6.5380    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    6.0123    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
    0.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.5831    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
    2.2690    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    9.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    8.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.0000    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
    8.8070   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 23  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70566392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(o-tolyl)acetic acid;2-phenylacetic acid;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methylphenyl)acetic acid;2-phenylacetic acid;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-methylphenyl)acetic acid;2-phenylacetic acid;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(2-methylphenyl)acetic acid;2-phenylacetic acid;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-methylphenyl)ethanoic acid;2-phenylethanoic acid;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(o-tolyl)acetic acid;2-phenylacetic acid;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2.C8H8O2.2ClH/c1-7-4-2-3-5-8(7)6-9(10)11;9-8(10)6-7-4-2-1-3-5-7;;/h2-5H,6H2,1H3,(H,10,11);1-5H,6H2,(H,9,10);2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
LCMXBSDHDSXDKR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
358.0738645

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20Cl2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
359.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CC(=O)O.C1=CC=C(C=C1)CC(=O)O.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CC(=O)O.C1=CC=C(C=C1)CC(=O)O.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.0738645

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  14  8
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
7  10  8
7  8  8
8  11  8

$$$$