6850754
 OpenBabel05082101102D

 49 50  0  0  1  0  0  0  0  0999 V2000
    4.2690    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 39  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 48  1  0  0  0  0
 11 25  1  0  0  0  0
 11 49  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6850754

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
541

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBYAAAQiQAAFIAAHAAHKbAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-carboxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl)oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
6-[(2-carboxy-4,5-dihydroxy-6-methoxy-3-oxanyl)oxy]-4,5-dihydroxy-3-methoxy-2-oxanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-carboxy-6-methoxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3-methoxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2-carboxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl)oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)

>  <PUBCHEM_IUPAC_INCHIKEY>
GKFPPCXIBHQRQT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-3.7

>  <PUBCHEM_EXACT_MASS>
398.106041

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O13

>  <PUBCHEM_MOLECULAR_WEIGHT>
398.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
202

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.106041

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

>  <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>
14  1  3
16  1  3
20  24  3
22  25  3
19  4  3
15  5  3
17  6  3
18  7  3
21  8  3
23  9  3

$$$$
