103402
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1604    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3424    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -0.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    1.5654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7906    1.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    1.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    1.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707    0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -2.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -2.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -1.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -1.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715    0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    2.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    1.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4819    1.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    2.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8769    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    2.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103402

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
217

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,5-trimethyl-5-pentyl-cyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2,5-trimethyl-5-pentyl-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,5-trimethyl-5-pentylcyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2,2,5-trimethyl-5-pentylcyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,5-trimethyl-5-pentyl-cyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amyl-2,5,5-trimethyl-cyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O/c1-5-6-7-8-13(4)10-9-12(2,3)11(13)14/h5-10H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PUKWIVZFEZFVAT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
196.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1(CCC(C1=O)(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1(CCC(C1=O)(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2  8  3

$$$$
