Mrv0541 02231219422D          

 10  9  0  0  1  0            999 V2000
   30.5669  -11.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7090  -13.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8525   -9.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1380  -13.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4235  -10.7281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1380  -11.1406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.1380  -11.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4235  -12.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8525  -10.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4235  -13.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02517

> <DATABASE_NAME>
drugbank

> <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)/t3-/m1/s1

> <INCHI_KEY>
WHUUTDBJXJRKMK-GSVOUGTGSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.002379472360221

> <JCHEM_AVERAGE_POLARIZABILITY>
13.186769854832448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-aminopentanedioic acid

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395927

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721162

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
31.287699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02517

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Glutamic Acid

$$$$