22759273
  -OEChem-04262405202D

 63 63  0     1  0  0  0  0  0999 V2000
   10.3312    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.2500    0.0000 C   0  0  3  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
   10.3312   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    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
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2500    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
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2753   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6738    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 55  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  4 58  1  0  0  0  0
  5 21  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  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 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 56  1  0  0  0  0
 24 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 29  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22759273

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADRSgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgNNjKENRqCeSCkwBELqYeKyPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-acetyl-13-(3-acetylphenoxy)-12-hydroxy-tridecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid

> <PUBCHEM_IUPAC_NAME>
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-ethanoyl-13-(3-ethanoylphenoxy)-12-oxidanyl-tridecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-acetyl-13-(3-acetylphenoxy)-12-hydroxy-tridecanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O6/c1-17(24)19(9-5-3-4-6-14-23(27)28)10-7-12-21(26)16-29-22-13-8-11-20(15-22)18(2)25/h8,11,13,15,19,21,26H,3-7,9-10,12,14,16H2,1-2H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
IECJLGHJJODDQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
406.23553880

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O6

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=CC=C1)OCC(CCCC(CCCCCCC(=O)O)C(=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=CC=C1)OCC(CCCC(CCCCCCC(=O)O)C(=O)C)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.23553880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  1  3
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
7  8  3

$$$$