AAH
  Mrv0541 02241213212D          

 23 23  0  0  0  0            999 V2000
   -3.6356    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    2.0272    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.5260    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    2.8068    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7453    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    2.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    3.4304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    2.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    3.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    4.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    3.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    2.0272    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
DB07329

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCN(CC1=CC=C(C=C1)[N+]([O-])=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)

> <INCHI_KEY>
RWVBLRUMXIXUAR-UHFFFAOYSA-N

> <FORMULA>
C13H19N2O7P

> <MOLECULAR_WEIGHT>
346.2729

> <EXACT_MASS>
346.092987484

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1498366429468687

> <JCHEM_AVERAGE_POLARIZABILITY>
32.631966586916235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.38421445180356617

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.182494049044808

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.803728445242194

> <JCHEM_PKA_STRONGEST_BASIC>
9.13718546825502

> <JCHEM_POLAR_SURFACE_AREA>
141.21

> <JCHEM_REFRACTIVITY>
81.6379

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID

$$$$