444965
  -OEChem-05102422112D

 28 27  0     1  0  0  0  0  0999 V2000
    2.9030    0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2035    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -1.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  2  0  0  0  0
 11  6  1  6  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  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
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <PUBCHEM_COMPOUND_CID>
444965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccJiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAoHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(5S)-5-amino-5-carboxy-pentyl]-trihydroxy-boranuide

> <PUBCHEM_IUPAC_CAS_NAME>
[(5S)-5-amino-5-carboxypentyl]-trihydroxyboranuide

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(5<I>S</I>)-5-amino-5-carboxypentyl]-trihydroxyboranuide

> <PUBCHEM_IUPAC_NAME>
[(5S)-5-amino-5-carboxypentyl]-trihydroxyboranuide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]-tris(oxidanyl)boranuide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(5S)-5-amino-5-carboxy-pentyl]-trihydroxy-boranuide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BLVGFZFOWWBCCZ-YFKPBYRVSA-N

> <PUBCHEM_EXACT_MASS>
192.1043277

> <PUBCHEM_MOLECULAR_FORMULA>
C6H15BNO5-

> <PUBCHEM_MOLECULAR_WEIGHT>
192.00

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B-](CCCCC(C(=O)O)N)(O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B-](CCCC[C@@H](C(=O)O)N)(O)(O)O

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.1043277

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  6  6

$$$$