6435839
 OpenBabel05082101102D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    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
    7.1962    5.2500    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
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435839

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
240

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkgAAIqYeAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
heptyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid heptyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
heptyl (<I>E</I>)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
heptyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
heptyl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid heptyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O2/c1-2-3-4-5-9-14-18-16(17)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3/b13-12+

>  <PUBCHEM_IUPAC_INCHIKEY>
DCXNRXBLAGAHIL-OUKQBFOZSA-N

>  <PUBCHEM_XLOGP3>
5.5

>  <PUBCHEM_EXACT_MASS>
246.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCOC(=O)C=CC1=CC=CC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCOC(=O)/C=C/C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.16198

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$
