109457
 OpenBabel05082101102D

 32 33  0  0  1  0  0  0  0  0999 V2000
    4.6551    1.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    1.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.5199    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.9811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9641    2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    2.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    0.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    2.6488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    3.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    3.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    3.8305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    2.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109457

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
221

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdJiKGMRqieCOkwBEPuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

>  <PUBCHEM_IUPAC_NAME>
2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IFUIILQWHYHIEK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
224.104859

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C2OCC(O2)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)C2OCC(O2)C)O

>  <PUBCHEM_CACTVS_TPSA>
47.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.104859

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
10  12  8
11  13  8
12  14  8
13  14  8
5  9  3
6  8  3
8  10  8
8  11  8

$$$$
