Mrv0541 05041401082D          

  9  8  0  0  1  0            999 V2000
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   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
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  3  9  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02904

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CN)(CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
UHLNJPIGFDWGTP-VKHMYHEASA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.1192

> <EXACT_MASS>
119.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007687778344680289

> <JCHEM_AVERAGE_POLARIZABILITY>
11.36333732926333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-amino-2-(hydroxymethyl)propanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.911393186919323

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.47030963512645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.746539398021168

> <JCHEM_PKA_STRONGEST_BASIC>
9.947462030943063

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
27.052

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02904

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-3-Serine

$$$$