6365389
 OpenBabel05082101102D

 42 42  0  0  0  0  0  0  0  0999 V2000
    4.5981    2.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971   -1.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063   -2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6762   -2.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8880   -1.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181   -0.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -2.7432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -2.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   -1.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093   -1.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -0.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6365389

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
206

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAACIAKBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-cyclopentadec-4-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-1-cyclopentadec-4-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-cyclopentadec-4-en-1-one

>  <PUBCHEM_IUPAC_NAME>
(4Z)-cyclopentadec-4-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-cyclopentadec-4-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-cyclopentadec-4-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-15/h7,9H,1-6,8,10-14H2/b9-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
JIYIHILAGIZIMD-CLFYSBASSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCCC(=O)CCC=CCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCCC(=O)CC/C=C\CCCC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
