5315941
 OpenBabel05082101102D

 48 48  0  0  0  0  0  0  0  0999 V2000
    8.0918    2.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -1.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    0.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   -0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    2.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    2.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417   -0.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9013   -0.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -1.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287    0.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957    1.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5602   -2.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.8472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5315941

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAACIAKBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z)-cycloheptadec-9-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(9Z)-1-cycloheptadec-9-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>)-cycloheptadec-9-en-1-one

>  <PUBCHEM_IUPAC_NAME>
(9Z)-cycloheptadec-9-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z)-cycloheptadec-9-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z)-cycloheptadec-9-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1-

>  <PUBCHEM_IUPAC_INCHIKEY>
ZKVZSBSZTMPBQR-UPHRSURJSA-N

>  <PUBCHEM_XLOGP3_AA>
6.1

>  <PUBCHEM_EXACT_MASS>
250.229666

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC=CCCCCCCCC(=O)CCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC/C=C\CCCCCCCC(=O)CCC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.229666

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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

$$$$
