6436780
 OpenBabel05082101102D

 34 34  0  0  0  0  0  0  0  0999 V2000
    5.4641    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    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
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436780

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
215

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkgAAIqYeAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentyl (Z)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-3-phenyl-2-propenoic acid pentyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pentyl (<I>Z</I>)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
pentyl (Z)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentyl (Z)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-3-phenylacrylic acid amyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3/b11-10-

>  <PUBCHEM_IUPAC_INCHIKEY>
QDRJCWZGTMRXCL-KHPPLWFESA-N

>  <PUBCHEM_XLOGP3>
4.4

>  <PUBCHEM_EXACT_MASS>
218.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
218.29

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)/C=C\C1=CC=CC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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
13  15  8
14  16  8
15  16  8
9  12  8
9  13  8

$$$$
