251531
 OpenBabel05082101102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
251531

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
221

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGgAAAAAADASgmAIwDIAABECIAqjSiAICCAAkIAAIiAFGCMgNJjKENR6COSCkwBEKqYeI5qgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethyl furan-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-furancarboxylic acid 2-phenylethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylethyl furan-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
2-phenylethyl furan-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethyl furan-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
furan-2-carboxylic acid phenethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O3/c14-13(12-7-4-9-15-12)16-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2

>  <PUBCHEM_IUPAC_INCHIKEY>
QKPSYARWSBJEDY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.1

>  <PUBCHEM_EXACT_MASS>
216.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCOC(=O)C2=CC=CO2

>  <PUBCHEM_CACTVS_TPSA>
39.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.078644

>  <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>
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
13  14  8
14  15  8
15  16  8
2  13  8
2  16  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
