Mrv0541 02231216512D          

  7  6  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB03320

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](C[NH3+])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1

> <INCHI_KEY>
PECYZEOJVXMISF-REOHCLBHSA-O

> <FORMULA>
C3H9N2O2

> <MOLECULAR_WEIGHT>
105.1158

> <EXACT_MASS>
105.066402542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.27704972388743987

> <JCHEM_AVERAGE_POLARIZABILITY>
10.224799108512991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-carboxyethan-1-aminium

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.021651370053583

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1010375086495974

> <JCHEM_PKA_STRONGEST_BASIC>
9.568559967525095

> <JCHEM_POLAR_SURFACE_AREA>
90.96000000000001

> <JCHEM_REFRACTIVITY>
34.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03320

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Amino-Alanine

$$$$