51577
  -OEChem-05072415132D

 31 31  0     1  0  0  0  0  0999 V2000
    6.0010    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAACAAACDzhgAYAAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAADEAIAgAAEQAAHAACRAAHwYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-hydroxyethyl)-2-methylol-piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2

> <PUBCHEM_IUPAC_INCHIKEY>
IBAQFPQHRJAVAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
207.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C8H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
207.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(N1CCO)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(C(C(N1CCO)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.11067264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
8  1  3
9  2  3
10  3  3
7  12  3

$$$$