5460299
  -OEChem-05101811493D

 18 17  0     1  0  0  0  0  0999 V2000
    3.0748   -0.5087   -0.6419 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5345   -1.6209    0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -0.6822   -1.0377 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8241    0.3214    0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.8127   -0.5875 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3543    0.7350    0.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1523    0.6405    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    0.0286   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -0.5942    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665   -0.1322   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    1.1186    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    1.6372    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.0349    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.6539   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.9645   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    1.5491   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    2.0063   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    2.6963   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  CHG  3   1  -1   3  -1   5   1
M  END
> <DATABASE_ID>
DBMET02102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WHUUTDBJXJRKMK-VKHMYHEASA-M/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1

> <INCHI_KEY>
WHUUTDBJXJRKMK-VKHMYHEASA-M

> <FORMULA>
C5H8NO4

> <MOLECULAR_WEIGHT>
146.1213

> <EXACT_MASS>
146.045332749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.047226088876188

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-carboxybutanoate

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395947

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721164

> <JCHEM_POLAR_SURFACE_AREA>
103.45

> <JCHEM_REFRACTIVITY>
42.1248

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen glutamate

> <JCHEM_VEBER_RULE>
0

$$$$