1055
  Mrv0541 02231215122D          

 14 14  0  0  1  0            999 V2000
    2.0930    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01055

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CN1C=CC(=O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1

> <INCHI_KEY>
WZNJWVWKTVETCG-YFKPBYRVSA-N

> <FORMULA>
C8H10N2O4

> <MOLECULAR_WEIGHT>
198.176

> <EXACT_MASS>
198.064056818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008835929376817764

> <JCHEM_AVERAGE_POLARIZABILITY>
18.200321482720234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3-hydroxy-4-oxo-1,4-dihydropyridin-1-yl)propanoic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.9594416852973717

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.664323880708793

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9350555726746739

> <JCHEM_PKA_STRONGEST_BASIC>
9.050550014953574

> <JCHEM_POLAR_SURFACE_AREA>
103.85999999999999

> <JCHEM_REFRACTIVITY>
48.6582

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01055

> <SECONDARY_ACCESSION_NUMBERS>
APRD00647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mimosine

> <SYNONYMS>
(L)-Mimosine; (S)-2-amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate; L-Mimosine; Leucaenine; Leucaenol; Leucenine; Leucenol; Mimosin

$$$$