175661
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    2.0000    2.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8940   -0.5194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601    1.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -0.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    1.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    0.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    1.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    2.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    2.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -1.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160   -2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    1.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    1.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175661

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
290

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(4-methyl-1-cyclohex-3-enyl)propyl]-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-11-6-8-13(9-7-11)12(2)10-14-4-3-5-15(14)16/h6,12-14H,3-5,7-10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KNHGOYVXAHUDHP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)C(C)CC2CCCC2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(CC1)C(C)CC2CCCC2=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
2  13  3
3  6  3
4  5  3

$$$$
