56597771
  -OEChem-04242407272D

 72 71  0     1  0  0  0  0  0999 V2000
   20.1865   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2583   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1996    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9938   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2424    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8439    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9685   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7426   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5895   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3626   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
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  2 69  1  0  0  0  0
  3 23  2  0  0  0  0
 17  4  1  6  0  0  0
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  5  7  1  0  0  0  0
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  8 35  1  0  0  0  0
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 10 38  1  0  0  0  0
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 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 18  1  0  0  0  0
 15 48  1  0  0  0  0
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 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
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 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
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 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
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 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56597771

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
358

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
19

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACCjhgAYCAAMABgCIACFSEAAAAAAgAAAICAEIAAgCEBIAgQAFQAABhgCYAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-[(1R)-1-(hydroxymethyl)-2-methoxy-ethyl]-N-methyl-octadec-4-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-N-methyl-4-octadecenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-[(2<I>R</I>)-1-hydroxy-3-methoxypropan-2-yl]-<I>N</I>-methyloctadec-4-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]-N-methyloctadec-4-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-[(2R)-1-methoxy-3-oxidanyl-propan-2-yl]-N-methyl-octadec-4-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-[(1R)-2-hydroxy-1-(methoxymethyl)ethyl]-N-methyl-octadec-4-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)24(2)22(20-25)21-27-3/h16-17,22,25H,4-15,18-21H2,1-3H3/b17-16+/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CJAVPRNATZCNLN-NBRGKURFSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
383.33994430

> <PUBCHEM_MOLECULAR_FORMULA>
C23H45NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
383.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC=CCCC(=O)N(C)C(CO)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC/C=C/CCC(=O)N(C)[C@H](CO)COC

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.33994430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
17  4  6

$$$$