Mrv0541 02231215562D          

 13 13  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3259   -0.4747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535    1.3942    0.0000 O   0  0  0  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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02057

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C[C@H](N)C(O)=O)C(O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

> <INCHI_KEY>
InChIKey=UUDAMDVQRQNNHZ-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09537110928102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
186.064056818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N2O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-hydroxy-5-methyl-1,2-oxazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.3298458033510383

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MASS>
186.1653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.535326856957585

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.556305426735098

> <JCHEM_PKA_STRONGEST_BASIC>
8.900971769063462

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
44.0024

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
AMPA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02057

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AMPA

$$$$