5362736
 OpenBabel05082101102D

 45 45  0  0  0  0  0  0  0  0999 V2000
    3.5731    2.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0372   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712    0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -1.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247   -3.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -1.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -3.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -3.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -0.6908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -1.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -1.7612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -0.2586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    0.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -2.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9613   -2.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950    1.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    1.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960   -1.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -1.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    1.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    1.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286    0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -0.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7037   -0.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    0.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362736

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
218

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAACIAKBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-cyclohexadec-5-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-1-cyclohexadec-5-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-cyclohexadec-5-en-1-one

>  <PUBCHEM_IUPAC_NAME>
(5Z)-cyclohexadec-5-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-cyclohexadec-5-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-cyclohexadec-5-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2/b8-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
ABRIMXGLNHCLIP-VURMDHGXSA-N

>  <PUBCHEM_XLOGP3_AA>
5.6

>  <PUBCHEM_EXACT_MASS>
236.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.39

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
