5484354
  -OEChem-04232404272D

 37 38  0     1  0  0  0  0  0999 V2000
    4.5981    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  1  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
    6.3301    1.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.9650    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
 12  2  1  1  0  0  0
 15  2  1  1  0  0  0
  9  3  1  1  0  0  0
  3 28  1  0  0  0  0
 10  4  1  6  0  0  0
  4 29  1  0  0  0  0
 11  5  1  6  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  1  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5484354

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAHgAACAAADBSxmAMwCIAABgCYBiDSCAICAAAgAAAIiAFACIgZtjaAMRyicAAl4AEPqA/K7KxOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(<I>R</I>)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15NO7/c15-6-8(7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,8-12,14,16-18H,(H,19,20)/t8-,9-,10-,11+,12-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XLSLFPQAPYONPW-WHUHBCJBSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
309.08485182

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
309.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.08485182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
13  14  5
16  17  8
16  18  8
17  20  8
18  21  8
12  2  5
15  2  5
20  22  8
21  22  8
9  3  5
10  4  6
11  5  6

$$$$