70359056
  -OEChem-04162412142D

 82 82  0     1  0  0  0  0  0999 V2000
    0.5369   12.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7953   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6613   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5273   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3933   12.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    4.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5067    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3727    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3727    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3727    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5067    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2387    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5067    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3727    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5067    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9096    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 12  1  0  0  0  0
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 30 73  1  0  0  0  0
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 33 77  1  0  0  0  0
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 34 78  1  0  0  0  0
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 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70359056

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgMNjKENRqAcSAkwBEIuYfIzPDOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-(3-methoxyphenyl)-1-phenyl-ethanone;palmitic acid

> <PUBCHEM_IUPAC_CAS_NAME>
hexadecanoic acid;2-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
hexadecanoic acid;2-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone

> <PUBCHEM_IUPAC_NAME>
hexadecanoic acid;2-hydroxy-2-(3-methoxyphenyl)-1-phenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
hexadecanoic acid;2-(3-methoxyphenyl)-2-oxidanyl-1-phenyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-(3-methoxyphenyl)-1-phenyl-ethanone;palmitic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32O2.C15H14O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-18-13-9-5-8-12(10-13)15(17)14(16)11-6-3-2-4-7-11/h2-15H2,1H3,(H,17,18);2-10,15,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IRGNLTASEIWZPF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
498.33452456

> <PUBCHEM_MOLECULAR_FORMULA>
C31H46O5

> <PUBCHEM_MOLECULAR_WEIGHT>
498.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC(=O)O.COC1=CC=CC(=C1)C(C(=O)C2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC(=O)O.COC1=CC=CC(=C1)C(C(=O)C2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.33452456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
23  25  8
23  27  8
25  28  8
26  31  8
26  32  8
27  29  8
28  30  8
29  30  8
22  3  3
31  33  8
32  34  8
33  35  8
34  35  8

$$$$