Mrv0541 05041403542D          

 14 13  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    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
    2.4750   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192   -1.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -1.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  1  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  1  0  0  0
 11  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
  1 13  1  1  0  0  0
  3 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03821

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/t1-,3+/m1/s1

> <INCHI_KEY>
JVLKWZAWYDOHCD-GPKNORDASA-N

> <FORMULA>
C3H8NO7P

> <MOLECULAR_WEIGHT>
201.0719

> <EXACT_MASS>
201.003838127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.932574125340431

> <JCHEM_AVERAGE_POLARIZABILITY>
14.469513282664495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-hydroxy-3-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.4972965532258398

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8409938939866062

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9073654693432789

> <JCHEM_PKA_STRONGEST_BASIC>
8.820533360681196

> <JCHEM_POLAR_SURFACE_AREA>
150.31

> <JCHEM_REFRACTIVITY>
33.943799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03821

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-Hydroxy-3-Phosphonooxy-Propionic Acid

$$$$