825
  Mrv0541 02241213192D          

 31 33  0  0  0  0            999 V2000
    0.2922   -1.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -1.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223   -0.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1367   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212    2.1450    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    2.9700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    2.9700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    3.7950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -1.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  3  2  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  6  0  0  0
  9 10  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
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 17 23  1  0  0  0  0
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 21 24  1  0  0  0  0
 23 22  2  0  0  0  0
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 24 27  1  0  0  0  0
 25 24  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07263

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC1=CC(Br)=C(C=C1)C(F)(F)P(O)(O)=O)(C(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1

> <INCHI_KEY>
WDTMVBQZDFMOIK-GOSISDBHSA-N

> <FORMULA>
C22H18BrF2O4P

> <MOLECULAR_WEIGHT>
495.25

> <EXACT_MASS>
494.009414633

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5963175960266551

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35950414447218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
5.463567018

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.13159164041449

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4903752892488852

> <JCHEM_PKA_STRONGEST_BASIC>
-7.587724992495496

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
114.79790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07263

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[{2-bromo-4-[(2R)-3-oxo-2,3-diphenylpropyl]phenyl}(difluoro)methyl]phosphonic acid

$$$$