53301705
  -OEChem-04252409572D

 32 33  0     0  0  0  0  0  0999 V2000
    2.9230    0.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144    2.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    3.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    3.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3967    3.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    0.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    3.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    2.1627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730    3.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8449    3.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    2.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    3.0623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4615    3.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAGgAACAAADASgmAIyDoAABkCIAqDSCAACCAAkIAAIiAEGCMgMJzaONRqCeWCl4BEIuYfLyPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-(3-hydroxyphenyl)-2-methyl-furan-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-hydroxyphenyl)-2-methyl-3-furancarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5-(3-hydroxyphenyl)-2-methylfuran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5-(3-hydroxyphenyl)-2-methylfuran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-(3-hydroxyphenyl)-2-methyl-furan-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3-hydroxyphenyl)-2-methyl-furan-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O4/c1-3-17-14(16)12-8-13(18-9(12)2)10-5-4-6-11(15)7-10/h4-8,15H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AUTTXECRJHAICF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
246.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

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

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

> <PUBCHEM_CACTVS_TPSA>
59.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  5  8
1  7  8
10  14  8
12  15  8
14  16  8
15  16  8
5  9  8
6  7  8
6  9  8
8  10  8
8  12  8

$$$$