3032849
  -OEChem-05132411142D

 25 24  0     1  0  0  0  0  0999 V2000
    4.2690   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  9  4  1  6  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3032849

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
129

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACDzhgAYACABAAgAIAACQCAAAAAAAAAAAAIGAAAACEBIAgAAAQAAEEAAAAAG4bARAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R)-2,6-diamino-5-hydroxy-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,5<I>R</I>)-2,6-diamino-5-hydroxyhexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R)-2,6-bis(azanyl)-5-oxidanyl-hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R)-2,6-diamino-5-hydroxy-hexanoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YSMODUONRAFBET-UHNVWZDZSA-N

> <PUBCHEM_XLOGP3>
-4.2

> <PUBCHEM_EXACT_MASS>
162.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C6H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
162.19

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
162.10044231

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8  1  5
9  4  6

$$$$