3084296
 OpenBabel05082101102D

 45 46  0  0  1  0  0  0  0  0999 V2000
    5.1350   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8  3  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  6  0  0  0
  9  4  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  1  0  0  0
 10  5  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  1  0  0  0
 11 13  1  0  0  0  0
 11 27  1  6  0  0  0
 12  2  1  0  0  0  0
 12 28  1  6  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3084296

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
377

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAABAAAAGgAACAAADBSwmAMyDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNiKEMRqieCKlwBEPqAfA4LwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-(4-allyl-2-methoxy-phenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enylphenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-4-prop-2-enyl-phenoxy)oxane-3,4,5-triol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-(4-allyl-2-methoxy-phenoxy)-6-methylol-tetrahydropyran-3,4,5-triol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VADSVXSGIFBZLI-IBEHDNSVSA-N

>  <PUBCHEM_XLOGP3>
0

>  <PUBCHEM_EXACT_MASS>
326.136553

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H22O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
326.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
109

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.136553

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
11  13  5
14  15  8
14  16  8
15  18  8
16  19  8
17  18  8
17  19  8
12  2  5
8  3  5
9  4  6
10  5  6

$$$$
