Mrv0541 05041406572D          

 11 11  0  0  1  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03191

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(C[C@@]1([H])CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1

> <INCHI_KEY>
HKPCHCJYQVJLIZ-IMJSIDKUSA-N

> <FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0035430772303583834

> <JCHEM_AVERAGE_POLARIZABILITY>
12.440469081785789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(2S)-oxiran-2-yl]propanoic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-3.296749095156667

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.080839681892829

> <JCHEM_PKA_STRONGEST_BASIC>
9.447600398615817

> <JCHEM_POLAR_SURFACE_AREA>
75.85000000000001

> <JCHEM_REFRACTIVITY>
29.358800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03191

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Oxiran-2ylalanine

$$$$