92381
  -OEChem-04282423092D

 27 27  0     1  0  0  0  0  0999 V2000
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 24  1  0  0  0  0
  8  2  1  1  0  0  0
  2 25  1  0  0  0  0
  9  3  1  6  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  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
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92381

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAACAAACDzhgAYCAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAADEAIAgAAEQAAHAACRAAHwYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-methyl-piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-methyl-piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4R,5S)-1-methyl-2-methylol-piperidine-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AAKDPDFZMNYDLR-XZBKPIIZSA-N

> <PUBCHEM_XLOGP3_AA>
-1.9

> <PUBCHEM_EXACT_MASS>
177.10010796

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
177.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(C(C(C1CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.10010796

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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
8  2  5
9  3  6
6  11  5

$$$$
