160128
  -OEChem-05102412142D

 23 22  0     1  0  0  0  0  0999 V2000
    4.2690   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    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
    6.5380    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1 21  1  0  0  0  0
  7  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  6  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
107

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYCAABAAgAIAAgQgAAAAAAAAAAAAIEAAAADEBoAgAAAQAAGEAABAAGKDABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,5S)-3-amino-4,5-dihydroxy-hexanal

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,5S)-3-amino-4,5-dihydroxyhexanal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,4<I>S</I>,5<I>S</I>)-3-amino-4,5-dihydroxyhexanal

> <PUBCHEM_IUPAC_NAME>
(3S,4S,5S)-3-amino-4,5-dihydroxyhexanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,5S)-3-azanyl-4,5-bis(oxidanyl)hexanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,5S)-3-amino-4,5-dihydroxy-hexanal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPJRFCZKZXBUNI-HCWXCVPCSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
147.08954328

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
147.17

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H]([C@H](CC=O)N)O)O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.08954328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
5  1  6
7  2  5
6  4  6

$$$$