1950
  -OEChem-10051719593D

 28 28  0     0  0  0  0  0  0999 V2000
    4.1114    0.5199   -0.0156 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704   -0.4197    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    1.8012    0.9544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.1389    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.7272   -1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -1.5485   -1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.4670    0.8765 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -0.7894    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -0.2269   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -0.7698   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -0.9835    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    1.0373   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823   -0.8772   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -0.4759    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.5450   -0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    0.7883    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -1.7496    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -0.8671    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -1.8632   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -0.3858   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.1043    1.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.9689    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.6375   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -1.0647    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    2.5296   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781    1.1838    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    2.6668    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500    0.7028   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02642

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WUNKRZNFNIYEPN-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$