Mrv0541 05041401402D          

 17 17  0  0  1  0            999 V2000
    0.5678    2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329    0.3323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5891    1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
  6 11  1  6  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
  6 17  1  6  0  0  0
M  CHG  1  13  -1
M  END
> <DATABASE_ID>
DB03319

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=C(ON=C1[O-])C(C)(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1

> <INCHI_KEY>
PIXJURSCCVBKRF-LURJTMIESA-M

> <FORMULA>
C10H15N2O4

> <MOLECULAR_WEIGHT>
227.2371

> <EXACT_MASS>
227.103181978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0026326359258733

> <JCHEM_AVERAGE_POLARIZABILITY>
22.33074848211964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-2-amino-2-carboxyethyl]-5-tert-butyl-1,2-oxazol-3-olate

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.0646188327409865

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.171515069096985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9818908914427613

> <JCHEM_PKA_STRONGEST_BASIC>
7.726116994011784

> <JCHEM_POLAR_SURFACE_AREA>
112.41

> <JCHEM_REFRACTIVITY>
67.9464

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03319

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxido-1,2-oxazol-4-yl]propanoate

$$$$