101106
  -OEChem-05042411182D

 33 34  0     0  0  0  0  0  0999 V2000
    2.3100    1.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    0.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    1.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684    2.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -0.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -0.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    0.4474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -1.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -1.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866   -1.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -2.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -2.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234    0.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    2.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    1.0963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    3.2458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    2.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  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 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
251

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAACAAADgDBmAQyCIMAAgCIAiDSCAACAAAgAAAIiAEIAIgIIDKAlRCEYAAkwAGIiAe8yOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-4-phenyl-piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-phenyl-4-piperidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-4-phenylpiperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-methyl-4-phenylpiperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-phenyl-piperidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-4-phenyl-isonipecotic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17NO2/c1-14-9-7-13(8-10-14,12(15)16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
KHUPPYUUMRDAAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
219.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
219.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  16  8
15  16  8
9  12  8
9  13  8

$$$$