168115
 OpenBabel05082101102D

 59 59  0  0  1  0  0  0  0  0999 V2000
    8.5991    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -4.2500    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
   10.3312   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -5.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191   -5.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    6.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    7.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    7.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2 14  2  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  1  0  0  0  0
  4 56  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10  1  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  6  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  2  0  0  0  0
 21 54  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
168115

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
345

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGiIgNNjaGMRqAcCMk4BELuAeIyPCOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)tetradecan-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-tetradecanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one

>  <PUBCHEM_IUPAC_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-1-(3-methoxy-4-oxidanyl-phenyl)-5-oxidanyl-tetradecan-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)tetradecan-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
AIULWNKTYPZYAN-SFHVURJKSA-N

>  <PUBCHEM_XLOGP3_AA>
5.3

>  <PUBCHEM_EXACT_MASS>
350.24571

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H34O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
350.5

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O

>  <PUBCHEM_CACTVS_TPSA>
66.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.24571

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
10  1  5
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8

$$$$
