5283573
  -OEChem-05302104262D

113112  0     1  0  0  0  0  0999 V2000
   19.3205    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0526    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5167    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3827    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2487    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1147    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9808    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8468    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7128    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5788    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4449    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3109    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7880   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5851   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2521   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0492   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9152    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1181    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9842   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7812   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6472    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8502    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7162   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5133   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.3793    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5822    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2424   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.4483   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2453   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1113    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.3143    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8574    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1803   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9774   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8434    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.0463    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.0009   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.8478   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.6209    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 98  1  0  0  0  0
  2 28  1  0  0  0  0
  2107  1  0  0  0  0
  3 33  2  0  0  0  0
 11  4  1  6  0  0  0
  4 33  1  0  0  0  0
  4 85  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 11  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 46  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 15 60  1  0  0  0  0
 16 18  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 20  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 21  1  0  0  0  0
 18 65  1  0  0  0  0
 18 66  1  0  0  0  0
 19 24  1  0  0  0  0
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 19 68  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 25  1  0  0  0  0
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 22 74  1  0  0  0  0
 23 26  1  0  0  0  0
 23 75  1  0  0  0  0
 23 76  1  0  0  0  0
 24 29  1  0  0  0  0
 24 77  1  0  0  0  0
 24 78  1  0  0  0  0
 25 27  1  0  0  0  0
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 26 31  1  0  0  0  0
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 27 30  1  0  0  0  0
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 29 88  1  0  0  0  0
 29 89  1  0  0  0  0
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 31 34  1  0  0  0  0
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 32 35  1  0  0  0  0
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 34 96  1  0  0  0  0
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 35 99  1  0  0  0  0
 35100  1  0  0  0  0
 36 38  1  0  0  0  0
 36101  1  0  0  0  0
 36102  1  0  0  0  0
 37 39  1  0  0  0  0
 37103  1  0  0  0  0
 37104  1  0  0  0  0
 38 40  1  0  0  0  0
 38105  1  0  0  0  0
 38106  1  0  0  0  0
 39108  1  0  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40111  1  0  0  0  0
 40112  1  0  0  0  0
 40113  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
33

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAALAAgAIAAEQEAAAAAAAAAAAAIEIAAACEBIAgAAEQAAFFgCQAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadecyl]octadecanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>S</I>,3<I>R</I>)-1,3-dihydroxyoctadecan-2-yl]octadecanamide

> <PUBCHEM_IUPAC_NAME>
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octadecanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2S,3R)-1,3-bis(oxidanyl)octadecan-2-yl]octadecanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1S,2R)-2-hydroxy-1-methylol-heptadecyl]stearamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KZTJQXAANJHSCE-OIDHKYIRSA-N

> <PUBCHEM_XLOGP3_AA>
14.5

> <PUBCHEM_EXACT_MASS>
567.55904519

> <PUBCHEM_MOLECULAR_FORMULA>
C36H73NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
568.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(CCCCCCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
567.55904519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  6
11  4  6

$$$$
