161355
  -OEChem-04192410272D

 39 40  0     1  0  0  0  0  0999 V2000
    4.2690   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4650    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
 13  2  1  1  0  0  0
 15  2  1  6  0  0  0
  9  3  1  1  0  0  0
  3 30  1  0  0  0  0
 10  4  1  6  0  0  0
  4 31  1  0  0  0  0
 11  5  1  6  0  0  0
  5 32  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 39  1  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 14  1  1  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  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 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAHgAACAAADBSxmAMwDoAABgCQBiBCAAACAAAgIAAIiAAGCIgZtiKCMRqicAAlwBEPuA/A4KwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-acetonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(4-hydroxyphenyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]acetonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(4-hydroxyphenyl)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-acetonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NVLTYOJHPBMILU-YOVYLDAJSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
311.10050188

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
311.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
143

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.10050188

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

$$$$