2BF
  Mrv0541 02231217022D          

 20 21  0  0  0  0            999 V2000
   -1.8219   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.3150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7505   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649   -1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.1400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    1.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    1.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    1.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -0.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360    0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    0.6069    0.0000 H   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
  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
  5  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  6  0  0  0
  7 20  1  6  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03577

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NCC1=CC=CC=C1)(C1=CC=CC=C1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1

> <INCHI_KEY>
SLMGIUOAZCYKPE-CQSZACIVSA-N

> <FORMULA>
C14H16NO3P

> <MOLECULAR_WEIGHT>
277.2555

> <EXACT_MASS>
277.086779895

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.94281299283182

> <JCHEM_AVERAGE_POLARIZABILITY>
26.98344068602605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(R)-(benzylamino)(phenyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.9137842145634789

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.244039162850632

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7217126680715178

> <JCHEM_PKA_STRONGEST_BASIC>
6.3716019174094685

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
74.33000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03577

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00105

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Alpha-Benzyl-Aminobenzyl-Phosphonic Acid

$$$$