103655
 OpenBabel05082101102D

 41 42  0  0  1  0  0  0  0  0999 V2000
    3.8660    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2181   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
103655

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADFSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdJiKGMRqieCOlwBEPuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_NAME>
2-ethoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-4-(4,4,6-trimethyl-1,3-dioxan-2-yl)phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O4/c1-5-17-13-8-11(6-7-12(13)16)14-18-10(2)9-15(3,4)19-14/h6-8,10,14,16H,5,9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RTAZBUSLAYSJCD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
266.151809

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H22O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
266.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C2OC(CC(O2)(C)C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)C2OC(CC(O2)(C)C)C)O

>  <PUBCHEM_CACTVS_TPSA>
47.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.151809

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
7  11  3
8  12  3

$$$$
