6436374
 OpenBabel05082101102D

 44 44  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    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
    8.0622    2.2500    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    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   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
    2.8660   -0.7500    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
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7500    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
    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
    5.9316    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    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
    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
    2.6540   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    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
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436374

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
342

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIJDKANRCCMAAkwAEIqAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid [(2Z)-3,7-dimethylocta-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>Z</I>)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate

>  <PUBCHEM_IUPAC_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-phenylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid [(2Z)-3,7-dimethylocta-2,6-dienyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12-

>  <PUBCHEM_IUPAC_INCHIKEY>
UXAIJXIHZDZMSK-VBKFSLOCSA-N

>  <PUBCHEM_XLOGP3_AA>
5.1

>  <PUBCHEM_EXACT_MASS>
272.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
272.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCOC(=O)CC1=CC=CC=C1)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C\COC(=O)CC1=CC=CC=C1)/C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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  16  8
12  17  8
16  18  8
17  19  8
18  20  8
19  20  8

$$$$
