62007
 OpenBabel05082101102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.0570    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292    0.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    0.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    1.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5242    2.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486    2.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62007

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGgAAAAAADASgmAIyDIAABECIAqjSiAACCAAkIAAIiAEGCMgMJzaMNRqCOWCl4BEIqYfLyPCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-phenylfuran-3-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-3-furancarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-phenylfuran-3-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-phenylfuran-3-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-phenylfuran-3-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylfuran-3-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O3/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-9H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VMAQXZDICAYJMS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
216.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
216.23

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

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

>  <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>
1  11  8
1  4  8
12  14  8
13  14  8
4  5  8
5  7  8
6  8  8
6  9  8
7  11  8
8  12  8
9  13  8

$$$$
