44203472
  -OEChem-04232402432D

 28 28  0     1  0  0  0  0  0999 V2000
    5.1350    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  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
 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 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44203472

> <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>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACAAAgIAAIiAAGiIgJNiKCMRqCcAEkwBELuAfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S)-1-ethoxy-2-hydroxy-ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1S)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>S</I>)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[(1S)-1-ethoxy-2-hydroxyethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1S)-1-ethoxy-2-oxidanyl-ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S)-1-ethoxy-2-hydroxy-ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O4/c1-2-14-10(6-11)7-3-4-8(12)9(13)5-7/h3-5,10-13H,2,6H2,1H3/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
COLNPBLCBNGSQE-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
198.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
198.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO[C@H](CO)C1=CC(=C(C=C1)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>
1

> <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>
5  1  5
11  13  8
12  13  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$
