PSN
  Mrv0541 02231216402D          

 20 21  0  0  0  0            999 V2000
   -2.2326   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892    0.3179    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6253   -0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -0.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 20  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03078

> <DATABASE_NAME>
drugbank

> <SMILES>
O[P@@](=O)(OCC1=CC=CC=C1)OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)

> <INCHI_KEY>
PWDTUFYQEUEVQD-UHFFFAOYSA-N

> <FORMULA>
C14H13O5P

> <MOLECULAR_WEIGHT>
292.2238

> <EXACT_MASS>
292.050060038

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999978821986795

> <JCHEM_AVERAGE_POLARIZABILITY>
27.553988124963794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(benzyloxy)(2-formylphenoxy)phosphinic acid

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.8307515333333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.32588613566789

> <JCHEM_PKA_STRONGEST_BASIC>
-7.300563290583736

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
74.59070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03078

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PASBN

$$$$