66823518
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    4.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -2.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    2.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    3.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  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>
66823518

>  <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>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-3-methylcyclotetradec-5-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5E)-3-methyl-1-cyclotetradec-5-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-3-methylcyclotetradec-5-en-1-one

>  <PUBCHEM_IUPAC_NAME>
(5E)-3-methylcyclotetradec-5-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-3-methylcyclotetradec-5-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-3-methylcyclotetradec-5-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-14-11-9-7-5-3-2-4-6-8-10-12-15(16)13-14/h7,9,14H,2-6,8,10-13H2,1H3/b9-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFGBKXBPHOUSJX-VQHVLOKHSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC=CCCCCCCCCC(=O)C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C/C=C/CCCCCCCCC(=O)C1

>  <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>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  14  3

$$$$
