70603945
  -OEChem-05112416452D

 36 36  0     1  0  0  0  0  0999 V2000
    6.8671    2.7975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.4750    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7320    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  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 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 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 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70603945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UBUVFSRUZMZCAS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
254.1073575

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.75

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(C2=CC=CC=C2)C(=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>
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>
11  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
9  12  3

$$$$