11829417
  -OEChem-04182420552D

 20 19  0     1  0  0  0  0  0999 V2000
    3.7690    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.1830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  1 18  1  0  0  0  0
  5  2  1  1  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11829417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADFSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAFAAABAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R)-2-methylbutane-1,2,3-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R)-2-methylbutane-1,2,3-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>)-2-methylbutane-1,2,3-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R)-2-methylbutane-1,2,3-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R)-2-methylbutane-1,2,3-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R)-2-methylbutane-1,2,3-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12O3/c1-4(7)5(2,8)3-6/h4,6-8H,3H2,1-2H3/t4-,5+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUKWFOVSARANHP-UHNVWZDZSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
120.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
120.15

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

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

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
4  1  5
5  2  5

$$$$