62378
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62378

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
201

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-2-pentyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-pentyl-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-pentylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
3-methyl-2-pentylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-pentyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amyl-3-methyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h3-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YCIXWYOBMVNGTB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
166.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(CCC1=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(CCC1=O)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
