3017923
 OpenBabel05082101102D

 33 32  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
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   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
    8.9282   -0.0000    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
    9.7942    0.5000    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
   10.6603   -0.0000    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
    6.7287    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4749    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
   10.1928    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  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  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3017923

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
131

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAADQCBAAACAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAgAIAAAAAAAAAAAAAAAkAgMAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyldecanenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyldecanenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyldecanenitrile

>  <PUBCHEM_IUPAC_NAME>
2-methyldecanenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyldecanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylcapronitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H21N/c1-3-4-5-6-7-8-9-11(2)10-12/h11H,3-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XPCSGXMQGQGBKU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.6

>  <PUBCHEM_EXACT_MASS>
167.1674

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H21N

>  <PUBCHEM_MOLECULAR_WEIGHT>
167.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC(C)C#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC(C)C#N

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.1674

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
8  10  3

$$$$
