57358374
 OpenBabel05082101102D

 32 33  0  0  1  0  0  0  0  0999 V2000
    5.4071    1.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.5199    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0981    2.5199    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.9811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6859    3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7104    2.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4857    2.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1505    0.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874    2.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    3.8305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    3.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    3.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    3.8305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    2.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57358374

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
223

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdJiKGMRqicCMkwBEPuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxy-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol

>  <PUBCHEM_IUPAC_NAME>
4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxy-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxy-phenol

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

>  <PUBCHEM_IUPAC_INCHIKEY>
JZJHVHUFPUYAJF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
224.104859

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(OC(O1)C2=CC(=C(C=C2)O)OC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(OC(O1)C2=CC(=C(C=C2)O)OC)C

>  <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  11  8
10  12  8
11  13  8
12  14  8
13  15  8
14  15  8
5  8  3
6  9  3

$$$$
