97799
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    2.0000    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  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  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
97799

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
171

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADQCBGAAyAIAAAACQBiBCAAACAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylhexanenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylhexanenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylhexanenitrile

>  <PUBCHEM_IUPAC_NAME>
2-phenylhexanenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylhexanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylhexanenitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N/c1-2-3-7-12(10-13)11-8-5-4-6-9-11/h4-6,8-9,12H,2-3,7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OTERUZJEJFMEEB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
173.120449

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H15N

>  <PUBCHEM_MOLECULAR_WEIGHT>
173.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C#N)C1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C#N)C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.120449

>  <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>
11  13  8
12  13  8
3  2  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$
