71130918
  -OEChem-04262421252D

 76 76  0     1  0  0  0  0  0999 V2000
    7.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9966   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
 10  3  1  1  0  0  0
  3 16  1  0  0  0  0
 13  4  1  1  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
  7 27  1  0  0  0  0
  7 76  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 26  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 28  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 30  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 29  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 31  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71130918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAACDzxgAcCCALABgAIAAEQEAAAAAAAAAAAAIAIAAATEAIAgAAnQAAHFgCWAAHwcA8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-(3-hydroxypropoxy)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-(3-hydroxypropoxy)-3-oxanyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,5<I>R</I>)-4,5-dibutoxy-6-(butoxymethyl)-2-(3-hydroxypropoxy)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-(3-hydroxypropoxy)oxan-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-(3-oxidanylpropoxy)oxan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-(3-hydroxypropoxy)tetrahydropyran-3-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H45NO7/c1-5-8-13-27-17-19-21(28-14-9-6-2)22(29-15-10-7-3)20(24-18(4)26)23(31-19)30-16-11-12-25/h19-23,25H,5-17H2,1-4H3,(H,24,26)/t19?,20?,21-,22?,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YZEMGTNPODPEGR-LJEHJJIFSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
447.31960277

> <PUBCHEM_MOLECULAR_FORMULA>
C23H45NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
447.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCC1C(C(C(C(O1)OCCCO)NC(=O)C)OCCCC)OCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCC1[C@@H](C(C([C@@H](O1)OCCCO)NC(=O)C)OCCCC)OCCCC

> <PUBCHEM_CACTVS_TPSA>
95.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.31960277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
12  14  3
9  2  3
10  3  5
13  4  5
11  8  3

$$$$