70604252
  -OEChem-04262408592D

 36 36  0     0  0  0  0  0  0999 V2000
    2.2388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    6.6200    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
    4.8671    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.1200    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    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6200    0.0000 C   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
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    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
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    6.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    6.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    8.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    7.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    8.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    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 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  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 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70604252

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyPCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-cyclohexylphenyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-cyclohexylphenyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-cyclohexylphenyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(2-cyclohexylphenyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-cyclohexylphenyl)ethanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-cyclohexylphenyl)acetic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2.ClH/c15-14(16)10-12-8-4-5-9-13(12)11-6-2-1-3-7-11;/h4-5,8-9,11H,1-3,6-7,10H2,(H,15,16);1H

> <PUBCHEM_IUPAC_INCHIKEY>
WVTAREXIDXDAHD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
254.1073575

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C2=CC=CC=C2CC(=O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C2=CC=CC=C2CC(=O)O.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>
10  11  8
10  12  8
11  14  8
12  15  8
14  16  8
15  16  8

$$$$