Mrv0541 02231216292D          

  9  8  0  0  1  0            999 V2000
    1.7605    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02821

> <DATABASE_NAME>
drugbank

> <SMILES>
NOCC[C@@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=FQPGMQABJNQLLF-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.81043649362596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
134.069142196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H10N2O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-(aminooxy)butanoic acid

> <ALOGPS_LOGP>
-3.21

> <JCHEM_LOGP>
-3.6742692699487223

> <ALOGPS_LOGS>
0.36

> <JCHEM_MASS>
134.1338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.235577728929878

> <JCHEM_PKA_STRONGEST_BASIC>
9.456516363364843

> <JCHEM_POLAR_SURFACE_AREA>
98.57

> <JCHEM_REFRACTIVITY>
30.976100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Canaline

$$$$