PNP
  Mrv0541 02241214052D          

 14 14  0  0  0  0            999 V2000
    0.3495   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.5587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7939   -2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -1.1462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0639    0.9163    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.0639    0.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
 11  7  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  6  0  0  0
M  CHG  2   8   1  10  -1
M  END
> <DATABASE_ID>
DB08413

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)

> <INCHI_KEY>
VJPXTXIEAOSJBR-UHFFFAOYSA-N

> <FORMULA>
C7H8NO5P

> <MOLECULAR_WEIGHT>
217.1159

> <EXACT_MASS>
217.014008883

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999926689051666

> <JCHEM_AVERAGE_POLARIZABILITY>
17.985679427147268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.9478061023333335

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8651720213479914

> <JCHEM_POLAR_SURFACE_AREA>
89.67

> <JCHEM_REFRACTIVITY>
47.7584

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08413

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER

$$$$