70585818
  -OEChem-04182420472D

 75 74  0     0  0  0  0  0  0999 V2000
   16.1254    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0326    8.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987    7.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1972    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7953    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1288    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5696    8.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 67  1  0  0  0  0
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  2 75  1  0  0  0  0
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  4  6  1  0  0  0  0
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 22 24  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70585818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACgmAIyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIMDKAFRCAYAAkwAEIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
octadecan-1-ol;2-phenylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-octadecanol;2-phenylacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
octadecan-1-ol;2-phenylacetic acid

> <PUBCHEM_IUPAC_NAME>
octadecan-1-ol;2-phenylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
octadecan-1-ol;2-phenylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
octadecan-1-ol;2-phenylacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H38O.C8H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;9-8(10)6-7-4-2-1-3-5-7/h19H,2-18H2,1H3;1-5H,6H2,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
HKEGRXQZPCMVHN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
406.34469533

> <PUBCHEM_MOLECULAR_FORMULA>
C26H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCCO.C1=CC=C(C=C1)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCCO.C1=CC=C(C=C1)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.34469533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$