Mrv1909 11191922222D          

 13 13  0  0  0  0            999 V2000
    0.4958   -1.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4520    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    0.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0543    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -0.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 12 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>
UUDAMDVQRQNNHZ-YFKPBYRVSA-N

> <FORMULA>
C7H10N2O4

> <MOLECULAR_WEIGHT>
186.1653

> <EXACT_MASS>
186.064056818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09537123175666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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>
-2.3304423705782957

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1849377562248655

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5563275588524164

> <JCHEM_PKA_STRONGEST_BASIC>
7.797126784714382

> <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>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02057

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00513

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-AMPA

> <SYNONYMS>
(S)-alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid; L-AMPA; S-AMPA

$$$$