85833
 OpenBabel05082101102D

 26 26  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.1838    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7464   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7464   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.6222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1399   -1.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -1.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -1.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3357    0.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1986    1.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942    1.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    0.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980   -0.4644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    0.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    0.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85833

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
227

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAAAAAAADwCBAAACAAAAAACQBiBCAAAAAAAgAAAACAAAAAgAgAIAAQAAAAAAgAAIAAsAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,2,3-trimethyl-1-cyclopent-3-enyl)acetonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile

>  <PUBCHEM_IUPAC_NAME>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,2,3-trimethylcyclopent-3-en-1-yl)acetonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15N/c1-8-4-5-9(6-7-11)10(8,2)3/h4,9H,5-6H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YYJOTFQPYNOYAB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
149.120449

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H15N

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(C1(C)C)CC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(C1(C)C)CC#N

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.120449

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3  9  3

$$$$
