62513
  -OEChem-05112419542D

 31 32  0     0  0  0  0  0  0999 V2000
    3.0000   -1.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    3.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.3360    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  9  1  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  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 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
249

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAAAAAAADgDBGAQyAIMAAACQBiBCAAACAAAgAAAIiAAIAIgIoCKAkRCEIAAggACIiA8QgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-4-phenyl-piperidine-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-phenyl-4-piperidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-4-phenylpiperidine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
1-methyl-4-phenylpiperidine-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-phenyl-piperidine-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-4-phenyl-isonipecotonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZLFQTZYFXYOGLS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
200.131348519

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)(C#N)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)(C#N)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
27

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.131348519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$