161566
  -OEChem-04232402332D

 28 28  0     1  0  0  0  0  0999 V2000
    5.1350   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMkwBELuAeA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-hydroxy-3-methoxy-phenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-methoxy-4-oxidanyl-phenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-hydroxy-3-methoxy-phenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QGFJORGLNPWXMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
198.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
198.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CC(CO)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CC(CO)O)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6  1  3
10  12  8
11  13  8
12  13  8
7  10  8
7  9  8
9  11  8

$$$$
