447569
  -OEChem-10051720103D

 18 18  0     1  0  0  0  0  0999 V2000
    2.8387    0.1414    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -1.7019   -0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -0.5292    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    1.7802   -0.4357 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4749   -0.2424    0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5172    0.9130    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -0.4358   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270    0.6336   -0.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4948   -0.5589    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1308   -1.0963    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    1.8125   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    1.1279    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -1.4416   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.2190   -1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.4508   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    2.6059   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    1.9973    0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -2.4886   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03191

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$