5366038
 OpenBabel05082101102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.4641    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  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 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366038

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAAAAAICAAAAEAABAIAIQACEAAEAAAAIYGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
hexyl (E)-but-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenoic acid hexyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
hexyl (<I>E</I>)-but-2-enoate

>  <PUBCHEM_IUPAC_NAME>
hexyl (E)-but-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexyl (E)-but-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-but-2-enoic acid hexyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
MZNHUHNWGVUEAT-XBXARRHUSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC(=O)C=CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC(=O)/C=C/C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
