Mrv0541 05061304462D          

 18 18  0  0  0  0            999 V2000
    8.0414    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6609    3.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    3.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068    5.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    5.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18  2  1  0  0  0  0
 18  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023126

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CC(O)C(\O)=N\C1OCC=C1CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O6/c11-6(10(16)17)3-7(14)8(15)12-9-5(4-13)1-2-18-9/h1,6-7,9,13-14H,2-4,11H2,(H,12,15)(H,16,17)

> <INCHI_KEY>
FKPGGSOHTXQOGP-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O6

> <MOLECULAR_WEIGHT>
260.2438

> <EXACT_MASS>
260.100836254

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
24.676276447364106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-4.3301403184756015

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.254688974655627

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.815938721946881

> <JCHEM_PKA_STRONGEST_BASIC>
9.160835701170967

> <JCHEM_POLAR_SURFACE_AREA>
145.6

> <JCHEM_REFRACTIVITY>
60.16430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-hydroxy-4-[(Z)-[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oxypinnatanine

> <CAS>
52329-55-2

$$$$