NPE
  Mrv0541 02241214002D          

 20 20  0  0  0  0            999 V2000
   -2.4216   -0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -1.4951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8894   -2.3052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8248   -1.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    0.3952    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0412   -0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    1.1748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0084    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9707   -0.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 11 10  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  CHG  3   2   1   3  -1  13  -1
M  END
> <DATABASE_ID>
DB08296

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO7P/c13-11(14)3-1-2-8-20(17,18)19-10-6-4-9(5-7-10)12(15)16/h4-7H,1-3,8H2,(H,13,14)(H,17,18)/p-1

> <INCHI_KEY>
XVVZSEXTAACTPS-UHFFFAOYSA-M

> <FORMULA>
C11H13NO7P

> <MOLECULAR_WEIGHT>
302.1972

> <EXACT_MASS>
302.042963287

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999335050007078

> <JCHEM_AVERAGE_POLARIZABILITY>
26.9434481792766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-nitrophenyl (4-carboxybutyl)phosphonate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.386268910000001

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8247265871617744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8045836109792102

> <JCHEM_POLAR_SURFACE_AREA>
129.79999999999998

> <JCHEM_REFRACTIVITY>
66.9005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(PARA-NITROPHENYL PHOSPHONATE)-PENTANOIC ACID

$$$$