71167801
  -OEChem-05052413432D

 34 34  0     1  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  3  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
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    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    1.7500    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
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71167801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMQAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAAAAAADQSAmAoyDoAABACIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqAMCAkwBEIqAeIyPCOoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(3-ethyl-2-fluoro-4-methoxy-phenyl)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-ethyl-2-fluoro-4-methoxyphenyl)propanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(3-ethyl-2-fluoro-4-methoxyphenyl)propanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(3-ethyl-2-fluoro-4-methoxyphenyl)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(3-ethyl-2-fluoranyl-4-methoxy-phenyl)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-ethyl-2-fluoro-4-methoxy-phenyl)propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17FO3/c1-5-9-11(16-3)7-6-10(12(9)14)8(2)13(15)17-4/h6-8H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLOLRXXRJMJZHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
240.11617256

> <PUBCHEM_MOLECULAR_FORMULA>
C13H17FO3

> <PUBCHEM_MOLECULAR_WEIGHT>
240.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C=CC(=C1F)C(C)C(=O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C=CC(=C1F)C(C)C(=O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.11617256

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
10  13  8
11  13  8
5  12  3
6  10  8
6  8  8
7  11  8
7  8  8

$$$$