70680604
  -OEChem-05251321472D

 22 21  0     1  0  0  0  0  0999 V2000
    5.1350   -1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.0485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    1.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -1.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    0.8175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
96.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAABAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-methylbutane-1,1,1,3,4-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-methylbutane-1,1,1,3,4-pentol

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-methylbutane-1,1,1,3,4-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-methylbutane-1,1,1,3,4-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-methylbutane-1,1,1,3,4-pentol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O5/c1-3(4(7)2-6)5(8,9)10/h3-4,6-10H,2H2,1H3/t3-,4+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JFRIVXWVMQUUGZ-DMTCNVIQSA-N

> <PUBCHEM_EXACT_MASS>
152.068473

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
152.14578

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(CO)O)C(O)(O)O

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.068473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  1  6
6  9  6

$$$$