31738
  -OEChem-05132408082D

 30 31  0     0  0  0  0  0  0999 V2000
    2.8660   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  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 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>
31738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAAQAAAADQDBGAQwAILAAACAAiBCAAACAAAgAAAIiIAIAIgIICKAkRCEIAAgkACIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-benzylpiperidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(phenylmethyl)piperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-benzylpiperidine

> <PUBCHEM_IUPAC_NAME>
4-benzylpiperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(phenylmethyl)piperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-benzylpiperidine

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

> <PUBCHEM_IUPAC_INCHIKEY>
ABGXADJDTPFFSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
175.136099547

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
175.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCC1CC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCC1CC2=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>
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>
10  12  8
11  13  8
12  13  8
8  10  8
8  9  8
9  11  8

$$$$