NMQ
  Mrv0541 02241213592D          

 26 26  0  0  0  0            999 V2000
   -4.4674    0.2526    0.0000 Be  0  5  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -0.4619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.9671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    0.2526    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6260   -0.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.2526    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0220   -0.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -0.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -1.3974    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.2224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  3   1  -1  23   1  24  -1
M  END
> <DATABASE_ID>
DB08276

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCO[P@](O)(=O)O[P@@](O)(=O)O[Be-](F)(F)F)C1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O9P2.Be.3FH/c1-10(8-4-2-3-5-9(8)11(12)13)6-7-19-22(17,18)20-21(14,15)16;;;;/h2-5H,6-7H2,1H3,(H,17,18)(H2,14,15,16);;3*1H/q;+3;;;/p-4

> <INCHI_KEY>
LIFJVXDWLUOXQS-UHFFFAOYSA-J

> <FORMULA>
C9H13BeF3N2O9P2

> <MOLECULAR_WEIGHT>
421.1624

> <EXACT_MASS>
421.017019798

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996954628636436

> <JCHEM_AVERAGE_POLARIZABILITY>
30.963341328022597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(trifluoroberylliuide)oxy]phosphoryl}oxy)({2-[methyl(2-nitrophenyl)amino]ethoxy})phosphinic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7348000000000012

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.603330193856562

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.072625438300268

> <JCHEM_PKA_STRONGEST_BASIC>
-2.390837238797035

> <JCHEM_POLAR_SURFACE_AREA>
148.67

> <JCHEM_REFRACTIVITY>
78.13470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
trifluoro-[hydroxy-[hydroxy-[2-(N-methyl-2-nitro-anilino)ethoxy]phosphoryl]oxy-phosphoryl]oxy-beryllium(1-)

> <SYNONYMS>
N-methyl O-nitrophenyl aminoethyldiphosphate beryllium trifluoride

$$$$