69228480
  -OEChem-04252411582D

 37 36  0     0  0  0  0  0  0999 V2000
    7.7331    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    7.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    7.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    6.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    8.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    8.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    7.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    5.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    5.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    6.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    8.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69228480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESgmAMyDoAABgCIAqBSiAICCAAkIAAIiAFGCMgNNjKENRqCeSCkwBELqYeIzODOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one

> <PUBCHEM_IUPAC_NAME>
formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2-hydroxyethyloxy)phenyl]-2-methyl-2-oxidanyl-propan-1-one;methanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid;2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O4.CH2O2/c1-12(2,15)11(14)9-3-5-10(6-4-9)16-8-7-13;2-1-3/h3-6,13,15H,7-8H2,1-2H3;1H,(H,2,3)

> <PUBCHEM_IUPAC_INCHIKEY>
HMMCZRYVNLBAKP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
270.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O.C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O.C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
13  16  8
14  15  8
14  16  8
9  12  8
9  13  8

$$$$