6453284
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.2690    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   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
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    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    0.0000    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
    5.1350    2.0000    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
    6.8671   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -2.4631    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  7  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  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  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>
6453284

>  <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>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqCeCOkwBELuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-4-(methoxymethyl)phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-4-(methoxymethyl)phenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-4-(methoxymethyl)phenol

>  <PUBCHEM_IUPAC_NAME>
2-ethoxy-4-(methoxymethyl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-4-(methoxymethyl)phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-4-(methoxymethyl)phenol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
FNEWGEWRECZWQM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
182.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)COC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)COC)O

>  <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  8  8
5  6  8
5  9  8
8  10  8
9  10  8

$$$$
