164355
 OpenBabel05082101102D

 31 31  0  0  0  0  0  0  0  0999 V2000
    5.4641    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    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
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -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  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
    2.0000   -1.0000    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
    4.5981    2.5000    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
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    2.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  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  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 17  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
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
164355

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
213

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADgCBGAAyAIAAAACQBiBCAAACAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgMAPQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-ethylphenyl)-2,2-dimethyl-propanenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-ethylphenyl)-2,2-dimethylpropanenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-ethylphenyl)-2,2-dimethylpropanenitrile

>  <PUBCHEM_IUPAC_NAME>
3-(4-ethylphenyl)-2,2-dimethylpropanenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-ethylphenyl)-2,2-dimethyl-propanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-ethylphenyl)-2,2-dimethyl-propionitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17N/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8H,4,9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NWMCCMGWYCKNJR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
187.1361

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H17N

>  <PUBCHEM_MOLECULAR_WEIGHT>
187.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)CC(C)(C)C#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)CC(C)(C)C#N

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.1361

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
4  7  8
4  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$
