Mrv0541 05041407402D          

 15 14  0  0  1  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -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  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  1  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
   -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
    0.0000    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
    0.8250    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
   -1.6500    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
  5 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01805

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1

> <INCHI_KEY>
DALHHSOTZKMXMV-YFKPBYRVSA-N

> <FORMULA>
C6H14NO6P

> <MOLECULAR_WEIGHT>
227.1522

> <EXACT_MASS>
227.055873697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0041604385771858

> <JCHEM_AVERAGE_POLARIZABILITY>
19.860356204319245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{[hydroxy(propan-2-yloxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-2.050212674595208

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.4211845250377904

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6659602059861869

> <JCHEM_PKA_STRONGEST_BASIC>
9.376606222292597

> <JCHEM_POLAR_SURFACE_AREA>
119.08000000000001

> <JCHEM_REFRACTIVITY>
46.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01805

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monoisopropylphosphorylserine

$$$$