NMPC 579-Alpha-D-Glucopyranoside, methyl 3,6-anhydro- (91691155)
 OpenBabel01112402193D

 24 25  0  0  1  0  0  0  0  0999 V2000
   -1.4874    0.3654    0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -1.4489    1.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -1.8926   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    1.6556    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.0903    1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    0.1600   -0.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3312   -1.3527   -0.7737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4349   -1.7217    0.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9511    0.6443    0.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5449   -0.7625    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914   -0.5442    0.8262 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6789    0.6885    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    0.7065   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -1.6671   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -2.7672    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    1.1183   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.3960    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -1.2104    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.1245    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -2.8590   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808    1.2353    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    0.2714    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    1.7197    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.6980    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  6  0  0  0
  6 13  1  0  0  0  0
  7  8  1  1  0  0  0
  7 14  1  0  0  0  0
  7  3  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  1  0  0  0
  9  6  1  6  0  0  0
  9 16  1  0  0  0  0
  9  4  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11  9  1  6  0  0  0
 11 19  1  0  0  0  0
 11  5  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
91691155

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
173

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAkAAAABIAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,8<I>S</I>)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S,4R,5S,8S)-3-methoxy-2,6-dioxabicyclo[3.2.1]octane-4,8-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O5/c1-10-7-5(9)6-4(8)3(12-7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6-,7-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LYLSUYCOHWVOFS-ZYNSJIGGSA-N

>  <PUBCHEM_XLOGP3_AA>
-1.6

>  <PUBCHEM_EXACT_MASS>
176.06847348

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C(C2C(C(O1)CO2)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@@H]1[C@@H]([C@@H]2[C@H]([C@@H](O1)CO2)O)O

>  <PUBCHEM_CACTVS_TPSA>
68.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.06847348

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
7  3  5
9  4  5
11  5  5
6  13  5
8  15  5

$$$$
