23581846
  -OEChem-05082410162D

 39 38  0     1  0  0  0  0  0999 V2000
    2.2690    8.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.2400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    7.7400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4030    7.2400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    5.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    6.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    6.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    5.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    8.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    8.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    7.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 31  1  0  0  0  0
 13  2  1  1  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
 17  4  1  1  0  0  0
  4 36  1  0  0  0  0
 18  5  1  1  0  0  0
  5 37  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 20  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23581846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByPAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAADRThgAYACALAAgAIAACQCAIAAAAAAAAAAIFIAAADEBYAgAAEQAAHMACRAADzEAIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2,3-dihydroxybutanedioic acid;(3<I>R</I>,4<I>R</I>,5<I>R</I>)-5-(hydroxymethyl)piperidine-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2,3-dihydroxybutanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2,3-bis(oxidanyl)butanedioic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2,3-dihydroxysuccinic acid;(3R,4R,5R)-5-methylolpiperidine-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;1-,2-/m11/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULBPPCHRAVUQMC-MUMXBIPUSA-N

> <PUBCHEM_EXACT_MASS>
297.10598118

> <PUBCHEM_MOLECULAR_FORMULA>
C10H19NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
297.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CN1)O)O)CO.C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H]([C@@H](CN1)O)O)CO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.10598118

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
11  16  5
13  2  5
17  4  5
18  5  5

$$$$