445569
  -OEChem-05132415522D

 30 30  0     1  0  0  0  0  0999 V2000
    5.1350   -0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.2110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.7110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010    1.2110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    0.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  1  0  0  0
  2 25  1  0  0  0  0
 11  3  1  1  0  0  0
  3 26  1  0  0  0  0
 13  4  1  6  0  0  0
  4 27  1  0  0  0  0
 14  5  1  6  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAIAACQCAIAAAAAAAAAAAFAAAAREBIAAAQCQAAFAAAHAAHK7KTAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-6-[(1<I>R</I>)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-2,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NNLZBVFSCVTSLA-HXUQBWEZSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
238.06886740

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O8

> <PUBCHEM_MOLECULAR_WEIGHT>
238.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.06886740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  2  5
11  3  5
13  4  6
14  5  6
9  17  6

$$$$