Mrv0541 02231215462D          

 13 12  0  0  1  0            999 V2000
    4.6184    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01857

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1

> <INCHI_KEY>
IXZNKTPIYKDIGG-REOHCLBHSA-N

> <FORMULA>
C4H8NO7P

> <MOLECULAR_WEIGHT>
213.0826

> <EXACT_MASS>
213.003838127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9400289598575164

> <JCHEM_AVERAGE_POLARIZABILITY>
16.078641982003894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.3837395653758744

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8897087794076206

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0828169497682956

> <JCHEM_PKA_STRONGEST_BASIC>
8.603119032975972

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
37.692400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01857

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00574; DB03713; DB04247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoaspartate

$$$$