B4N
  Mrv0541 02241213252D          

 23 24  0  0  0  0            999 V2000
    2.1483    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -1.3286    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5772   -2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.9161    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.0911    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    1.1464    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    1.9714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1386    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  4   4   1   6  -1  19   1  21  -1
M  END
> <DATABASE_ID>
DB07418

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)

> <INCHI_KEY>
MHSVUSZEHNVFKW-UHFFFAOYSA-N

> <FORMULA>
C12H9N2O8P

> <MOLECULAR_WEIGHT>
340.1822

> <EXACT_MASS>
340.009651786

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999993267596289

> <JCHEM_AVERAGE_POLARIZABILITY>
27.892102555611174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(4-nitrophenoxy)phosphinic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.931702898666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8281704431383446

> <JCHEM_POLAR_SURFACE_AREA>
142.04000000000002

> <JCHEM_REFRACTIVITY>
75.8127

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07418

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
bis(4-nitrophenyl) hydrogen phosphate

$$$$