14328
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14328

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAkIAAIiAEGiMgNJjKENRqAMSIkwBEKqYeKzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dimethoxyphenyl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dimethoxyphenyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dimethoxyphenyl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(3,4-dimethoxyphenyl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4-dimethoxyphenyl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3,4-dimethoxyphenyl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IQZLUWLMQNGTIW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.8

>  <PUBCHEM_EXACT_MASS>
180.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.078644

>  <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  7  8
4  8  8
5  6  8
5  7  8
6  9  8
8  9  8

$$$$
