219
  Mrv0541 02231216422D          

 20 21  0  0  0  0            999 V2000
   -2.3169   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    0.3600    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.5410   -0.0525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -0.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.8775    0.0000 C   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 13  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 14  1  6  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03114

> <DATABASE_NAME>
drugbank

> <SMILES>
O[P@@](=O)(OCC1CCCCC1)OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)

> <INCHI_KEY>
YBEVTZVQKMYQPM-UHFFFAOYSA-N

> <FORMULA>
C14H19O5P

> <MOLECULAR_WEIGHT>
298.2714

> <EXACT_MASS>
298.09701023

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999976656026806

> <JCHEM_AVERAGE_POLARIZABILITY>
29.556507454847978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
3.220561684333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3681757907105012

> <JCHEM_PKA_STRONGEST_BASIC>
-7.300561487310526

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
75.7231

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03114

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00088

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PAS219

$$$$