70603944
  -OEChem-04252401052D

 36 36  0     0  0  0  0  0  0999 V2000
    2.1200    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    6.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    7.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    7.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    5.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    4.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    4.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    5.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    6.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    6.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    5.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    8.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400    6.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    8.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 14  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70603944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADgCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-phenylcyclohexyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-phenylcyclohexyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-phenylcyclohexyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(1-phenylcyclohexyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-phenylcyclohexyl)ethanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-phenylcyclohexyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2.ClH/c15-13(16)11-14(9-5-2-6-10-14)12-7-3-1-4-8-12;/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16);1H

> <PUBCHEM_IUPAC_INCHIKEY>
MCNGRRNIXUXRJV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
254.1073575

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)(CC(=O)O)C2=CC=CC=C2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)(CC(=O)O)C2=CC=CC=C2.Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.1073575

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  15  8
13  16  8
15  17  8
16  17  8

$$$$