94378
 OpenBabel05082101102D

 46 46  0  0  0  0  0  0  0  0999 V2000
    7.7331    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
94378

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
265

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNJjKGMRqAcCMkwBELuAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxy-3-methoxy-phenyl)decan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxy-3-methoxyphenyl)-3-decanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-hydroxy-3-methoxyphenyl)decan-3-one

>  <PUBCHEM_IUPAC_NAME>
1-(4-hydroxy-3-methoxyphenyl)decan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methoxy-4-oxidanyl-phenyl)decan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-3-methoxy-phenyl)decan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CZNLTCTYLMYLHL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.8

>  <PUBCHEM_EXACT_MASS>
278.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
278.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8

$$$$
