440064
  -OEChem-02232018393D

 19 18  0     1  0  0  0  0  0999 V2000
    1.7758    1.1878   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    1.6151    0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7822    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    0.6228   -0.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -1.8113    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.7543   -0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6971   -0.6803    0.4148 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4680   -1.9917   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    0.4707   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    0.5590    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -0.7703   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160   -0.6605    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -2.9105   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -2.0447    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.9714   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -1.8429   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -1.7037    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357    1.9692   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    2.4105    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04538

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LXRUAYBIUSUULX-HRFVKAFMSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1

> <INCHI_KEY>
LXRUAYBIUSUULX-HRFVKAFMSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9858207532851112

> <JCHEM_AVERAGE_POLARIZABILITY>
13.12126913240045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-methylbutanedioic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-2.9678511295775207

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.218916889007896

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8740175638422703

> <JCHEM_PKA_STRONGEST_BASIC>
9.67648120105082

> <JCHEM_POLAR_SURFACE_AREA>
100.62000000000002

> <JCHEM_REFRACTIVITY>
31.107200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

$$$$