51634
  -OEChem-05122405112D

 36 36  0     1  0  0  0  0  0999 V2000
    6.0010    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 28  1  0  0  0  0
  8  2  1  1  0  0  0
  2 29  1  0  0  0  0
  9  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  1  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51634

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAACAAACDzhgAYCAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAADEAIAgAAEQAAHAACRAAHwYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQRORFVVSGFNRO-UTINFBMNSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
219.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C10H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
219.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1CC(C(C(C1CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  5

$$$$