225936
  DSViewer          3D                             0

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4571    0.3148    1.0599 O   0  0  0  0  0  0  0  0  0  1
    5.2399   -0.1776    1.0512 O   0  0  0  0  0  0  0  0  0  2
    3.1032   -0.2482   -0.0829 C   0  0  1  0  0  0  0  0  0  3
    4.5601    0.2358   -0.1351 C   0  0  1  0  0  0  0  0  0  4
    3.0777   -1.7834    0.0166 C   0  0  0  0  0  0  0  0  0  5
    4.5856    1.7711   -0.2335 C   0  0  0  0  0  0  0  0  0  6
    2.5783    0.0697   -0.9952 H   0  0  0  0  0  0  0  0  0  7
    5.0590   -0.1971   -1.0140 H   0  0  0  0  0  0  0  0  0  8
    3.5707   -2.2128   -0.8555 H   0  0  0  0  0  0  0  0  0  9
    2.0444   -2.1284    0.0557 H   0  0  0  0  0  0  0  0  0 10
    3.5998   -2.0982    0.9202 H   0  0  0  0  0  0  0  0  0 11
    4.0669    2.0864   -1.1387 H   0  0  0  0  0  0  0  0  0 12
    5.6190    2.1163   -0.2686 H   0  0  0  0  0  0  0  0  0 13
    4.0892    2.1998    0.6371 H   0  0  0  0  0  0  0  0  0 14
    1.5193    0.0032    1.0943 H   0  0  0  0  0  0  0  0  0 15
    6.1778    0.1341    1.0184 H   0  0  0  0  0  0  0  0  0 16
  3  1  1  0  0  0
  1 15  1  0  0  0
  4  2  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  5  9  1  0  0  0
  5 10  1  0  0  0
  5 11  1  0  0  0
  6 12  1  0  0  0
  6 13  1  0  0  0
  6 14  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
225936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
30.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-butane-2,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-butane-2,3-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-butane-2,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-butane-2,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-butane-2,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWBTYPJTUOEWEK-QWWZWVQMSA-N

> <PUBCHEM_XLOGP3>
-0.9

> <PUBCHEM_EXACT_MASS>
90.0681

> <PUBCHEM_MOLECULAR_FORMULA>
C4H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
90.121

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.0681

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3  1  5
4  2  5

$$$$
