6435834
 OpenBabel05082101102D

 37 37  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  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  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435834

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
227

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAMyCIAABACIAiBCiAACAAAgAAAIiAAAAIgIJCKAMRCAMAAkgAAIqAeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2Z)-2-benzylideneheptyl] formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid [(2Z)-2-(phenylmethylene)heptyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>Z</I>)-2-benzylideneheptyl] formate

>  <PUBCHEM_IUPAC_NAME>
[(2Z)-2-benzylideneheptyl] formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2Z)-2-(phenylmethylidene)heptyl] methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid [(Z)-2-amyl-3-phenyl-allyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H20O2/c1-2-3-5-10-15(12-17-13-16)11-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3/b15-11-

>  <PUBCHEM_IUPAC_INCHIKEY>
AWNFWGNFOOJDNO-PTNGSMBKSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
232.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(=CC1=CC=CC=C1)COC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C(=C/C1=CC=CC=C1)/COC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.14633

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$
