69943541
  -OEChem-04192422462D

 53 53  0     1  0  0  0  0  0999 V2000
    5.1350   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532   -0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  9  2  1  6  0  0  0
  2 37  1  0  0  0  0
 10  3  1  6  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 45  1  0  0  0  0
  5 17  2  0  0  0  0
  7  6  1  1  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  6  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
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 13 31  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69943541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAALABgAIAAEQEAAAAAAAAAAAAIAIAAADEAIAgAAHQAAHFgCTAAHw0KMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyl-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyl-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyloxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octyloxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3R,4R,5R,6R)-6-(hydroxymethyl)-2-octyl-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-methylol-2-octyl-tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H31NO5/c1-3-4-5-6-7-8-9-12-14(17-11(2)19)16(21)15(20)13(10-18)22-12/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/t12?,13-,14+,15+,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BZMWWYGQKVIOJL-WGXCOWCCSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
317.22022309

> <PUBCHEM_MOLECULAR_FORMULA>
C16H31NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
317.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC1C(C(C(C(O1)CO)O)O)NC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C

> <PUBCHEM_CACTVS_TPSA>
99

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.22022309

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  6
9  2  6
10  3  6
7  6  5
8  12  3

$$$$