FOS
  Mrv0541 02231216212D          

 16 16  0  0  0  0            999 V2000
   -1.5125    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7744    0.0589    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02642

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)CNC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO5P/c11-9(10-7-16(12,13)14)15-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H2,12,13,14)

> <INCHI_KEY>
WUNKRZNFNIYEPN-UHFFFAOYSA-N

> <FORMULA>
C9H12NO5P

> <MOLECULAR_WEIGHT>
245.169

> <EXACT_MASS>
245.045309011

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1436133007392826

> <JCHEM_AVERAGE_POLARIZABILITY>
22.23278247854815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({[(benzyloxy)carbonyl]amino}methyl)phosphonic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.48346859366666656

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.076492332345094

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.553409953913217

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
56.1755

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02642

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[N-(Benzyloxycarbonyl)Amino]Methyl]Phosphate

$$$$