61586
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.0010   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61586

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
138

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqCcCMkwBELuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(ethoxymethyl)-2-methoxy-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(ethoxymethyl)-2-methoxyphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(ethoxymethyl)-2-methoxyphenol

>  <PUBCHEM_IUPAC_NAME>
4-(ethoxymethyl)-2-methoxyphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(ethoxymethyl)-2-methoxy-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(ethoxymethyl)-2-methoxy-phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O3/c1-3-13-7-8-4-5-9(11)10(6-8)12-2/h4-6,11H,3,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KOCVACNWDMSLBM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.9

>  <PUBCHEM_EXACT_MASS>
182.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOCC1=CC(=C(C=C1)O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOCC1=CC(=C(C=C1)O)OC

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4  6  8
4  7  8
6  8  8
7  10  8
8  9  8
9  10  8

$$$$
