11064349
 OpenBabel05082101102D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.4088    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088   -1.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7227    0.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5868    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4547    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5829    1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -1.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3260   -0.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1230   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5892   -0.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468   -0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7627    0.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029    1.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    2.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9629    1.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264   -1.2866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774   -2.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    1.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -1.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339   -1.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11064349

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
262

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAABIAAAAABAAAAGgAAAAAADQSgmAIyBoAABACIAqBSAAICCAAgIAAIiABGiIgNJiKEMR6COCKlwBEKqAeAwPAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopentyl-1,5-benzodioxepin-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
7-(3-methylbutyl)-1,5-benzodioxepin-3-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
7-(3-methylbutyl)-1,5-benzodioxepin-3-one

>  <PUBCHEM_IUPAC_NAME>
7-(3-methylbutyl)-1,5-benzodioxepin-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(3-methylbutyl)-1,5-benzodioxepin-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isoamyl-1,5-benzodioxepin-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O3/c1-10(2)3-4-11-5-6-13-14(7-11)17-9-12(15)8-16-13/h5-7,10H,3-4,8-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AWAHFLZWCBUHMX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
234.125594

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC1=CC2=C(C=C1)OCC(=O)CO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC1=CC2=C(C=C1)OCC(=O)CO2

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.125594

>  <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>
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>
10  12  8
11  14  8
12  13  8
13  14  8
7  10  8
7  11  8

$$$$
