118004
  -OEChem-05042412192D

 30 31  0     1  0  0  0  0  0999 V2000
    6.3301   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAAQAAAADCjBGAQwAILAAACAAiBCAAACAAAgAAAIiIAIAIgIICKAkRGEIAAgkACIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzylpiperidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(phenylmethyl)piperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzylpiperidine

> <PUBCHEM_IUPAC_NAME>
2-benzylpiperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylmethyl)piperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzylpiperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
ITXCORRITGNIHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
175.136099547

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
175.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCNC(C1)CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCNC(C1)CC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.136099547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
2  7  3
8  10  8
8  9  8
9  11  8

$$$$