F6F
  Mrv0541 02241213372D          

 21 21  0  0  0  0            999 V2000
   -2.1831    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -0.0036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -0.3055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.1234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -0.4161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.2984    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
  1  7  1  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 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  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
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07745

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OCCNC(=O)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)

> <INCHI_KEY>
YAHFSBJEYPSDPU-UHFFFAOYSA-N

> <FORMULA>
C10H11F3NO6P

> <MOLECULAR_WEIGHT>
329.1664

> <EXACT_MASS>
329.027608216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.846707037724597

> <JCHEM_AVERAGE_POLARIZABILITY>
25.87656702715808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxy)phosphonic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.6650057190000003

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.558807622460461

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5367565216551156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8515172239550941

> <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

> <JCHEM_REFRACTIVITY>
60.268600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE

$$$$