83887
  -OEChem-10051719593D

 16 15  0     1  0  0  0  0  0999 V2000
    1.5137   -1.5919   -0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.1004    0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048   -0.5767    1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.8795   -0.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    1.7493   -0.3626 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    0.6595   -0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6584    1.0848    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -0.5349    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.0111   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.4133   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    1.9597   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    1.3537    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    2.5816   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    1.5018   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -2.3640   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -0.5980    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02655

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1

> <INCHI_KEY>
CKLJMWTZIZZHCS-UWTATZPHSA-N

> <FORMULA>
C4H7NO4

> <MOLECULAR_WEIGHT>
133.1027

> <EXACT_MASS>
133.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9896009128120873

> <JCHEM_AVERAGE_POLARIZABILITY>
11.347850299850892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-3.5037527551764525

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.113750094894903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7025435921010492

> <JCHEM_PKA_STRONGEST_BASIC>
9.614153755159162

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
26.532700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$