45359754
  -OEChem-04292400382D

 59 61  0     1  0  0  0  0  0999 V2000
    7.7331   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    4.6550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4651    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -3.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -2.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 20  2  1  6  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
 15  4  1  6  0  0  0
  4 46  1  0  0  0  0
 16  5  1  1  0  0  0
  5 47  1  0  0  0  0
 18  6  1  1  0  0  0
  6 25  1  0  0  0  0
 17  7  1  6  0  0  0
  7 48  1  0  0  0  0
 21  8  1  1  0  0  0
  8 49  1  0  0  0  0
 22  9  1  6  0  0  0
  9 50  1  0  0  0  0
 23 10  1  1  0  0  0
 10 51  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  1  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  2  0  0  0  0
 27 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  CHG  2  11  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
45359754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAABAAAAHgAECAAADBTxmAcwDoAQRgCBAiBCAwACCAAgIAAoiAAGCIgdNiKEsRuieCClwBEPqAfQ4IwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[4-(2-nitroethyl)phenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[4-(2-nitroethyl)phenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[4-(2-nitroethyl)phenoxy]-6-[[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[4-(2-nitroethyl)phenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[4-(2-nitroethyl)phenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[4-(2-nitroethyl)phenoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZHVLPKFAODFQST-BMVMOQKNSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
461.15332530

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27NO12

> <PUBCHEM_MOLECULAR_WEIGHT>
461.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CC[N+](=O)[O-])O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
204

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.15332530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
23  10  5
14  19  5
20  2  6
25  26  8
25  27  8
26  29  8
27  30  8
28  29  8
28  30  8
15  4  6
16  5  5
18  6  5
17  7  6
21  8  5
22  9  6

$$$$
