16237
  DSViewer          3D                             0

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.9862    2.3521   -0.0003 O   0  0  0  0  0  0  0  0  0  1
    2.7107    2.2212   -0.0005 O   0  0  0  0  0  0  0  0  0  2
    2.3877   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  3
    3.8304    0.1303    0.0001 C   0  0  0  0  0  0  0  0  0  4
    2.3933   -1.9159    0.0003 C   0  0  0  0  0  0  0  0  0  5
    1.2382   -2.5797    0.0003 C   0  0  0  0  0  0  0  0  0  6
    3.6616   -2.6555    0.0007 C   0  0  0  0  0  0  0  0  0  7
    3.7963    1.6294   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    1.2335   -4.0447    0.0006 C   0  0  0  0  0  0  0  0  0  9
    3.6565   -3.9876    0.0009 C   0  0  0  0  0  0  0  0  0 10
    2.3846   -4.7152    0.0009 C   0  0  0  0  0  0  0  0  0 11
    4.6976    3.7530   -0.0006 C   0  0  0  0  0  0  0  0  0 12
    6.0149    4.5486   -0.0006 C   0  0  0  0  0  0  0  0  0 13
    1.8698   -0.0536    0.8900 H   0  0  0  0  0  0  0  0  0 14
    1.8700   -0.0540   -0.8903 H   0  0  0  0  0  0  0  0  0 15
    4.3514   -0.2219    0.8904 H   0  0  0  0  0  0  0  0  0 16
    4.3517   -0.2223   -0.8899 H   0  0  0  0  0  0  0  0  0 17
    0.2956   -2.0323    0.0001 H   0  0  0  0  0  0  0  0  0 18
    4.6078   -2.1144    0.0007 H   0  0  0  0  0  0  0  0  0 19
    0.2877   -4.5864    0.0006 H   0  0  0  0  0  0  0  0  0 20
    4.5983   -4.5363    0.0012 H   0  0  0  0  0  0  0  0  0 21
    4.1213    4.0048   -0.8908 H   0  0  0  0  0  0  0  0  0 22
    4.1211    4.0052    0.8894 H   0  0  0  0  0  0  0  0  0 23
    2.3803   -5.8052    0.0011 H   0  0  0  0  0  0  0  0  0 24
    5.7951    5.6162   -0.0009 H   0  0  0  0  0  0  0  0  0 25
    6.5920    4.2968   -0.8904 H   0  0  0  0  0  0  0  0  0 26
    6.5918    4.2972    0.8894 H   0  0  0  0  0  0  0  0  0 27
  1  8  1  0  0  0
  1 12  1  0  0  0
  2  8  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 14  1  0  0  0
  3 15  1  0  0  0
  4  8  1  0  0  0
  4 16  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6  9  1  0  0  0
  6 18  1  0  0  0
  7 10  2  0  0  0
  7 19  1  0  0  0
  9 11  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 13 27  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
148

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCCIAAkgAAIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-phenylpropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-phenylpropanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 3-phenylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-phenylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenylpropionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JAGZUIGGHGTFHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
178.099

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.228

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCC1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCC1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.099

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  11  8
5  6  8
5  7  8
6  9  8
7  10  8
9  11  8

$$$$
