54484354
  -OEChem-05122405312D

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   17.5885   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3205   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4545    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4607    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6540   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2286   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6086    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 56  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 29  1  0  0  0  0
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  8 35  1  0  0  0  0
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  9 37  1  0  0  0  0
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 20 59  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 25  1  0  0  0  0
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 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 66  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54484354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAgAAAICAEAAAgAEBIAAQACQAAEwAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentyl (12R)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(12R)-12-hydroxy-9-octadecenoic acid pentyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
pentyl (12<I>R</I>)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
pentyl (12R)-12-hydroxyoctadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentyl (12R)-12-oxidanyloctadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12R)-12-hydroxyoctadec-9-enoic acid amyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H44O3/c1-3-5-7-14-18-22(24)19-15-12-10-8-9-11-13-16-20-23(25)26-21-17-6-4-2/h12,15,22,24H,3-11,13-14,16-21H2,1-2H3/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XRGFSNOHBPFYAM-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
7.9

> <PUBCHEM_EXACT_MASS>
368.32904526

> <PUBCHEM_MOLECULAR_FORMULA>
C23H44O3

> <PUBCHEM_MOLECULAR_WEIGHT>
368.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CC=CCCCCCCCC(=O)OCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC[C@H](CC=CCCCCCCCC(=O)OCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.32904526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  6
17  18  1

$$$$