16122525
  -OEChem-10051721083D

 32 32  0     0  0  0  0  0  0999 V2000
   -4.8013    1.6223   -0.1150 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    1.5073   -1.2221 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.2283   -0.4860 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    2.2696    0.7686 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9583    0.4317    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    0.0111    0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -2.5999   -1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000    1.0237   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785    1.5817   -1.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6891    2.9591    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -1.4106    0.8172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -1.8180    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147   -0.8648    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -1.3545    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356   -1.8332   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -2.1071   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736   -0.1427    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -0.4361    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -1.6481   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    0.3166    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    1.2634   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -1.8266    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -2.8338    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -1.2167    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -0.8161   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -0.8296    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240   -3.0560   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    0.4897    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -2.2390   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    1.2621    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0186    1.5991   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    2.2790   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  2  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07745

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$