IPP
  Mrv0541 02231217272D          

 16 16  0  0  0  0            999 V2000
   -2.3822   -0.3676    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0967   -0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    0.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6677   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532   -0.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -2.0176    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04123

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][P@](O)(=O)CNC(=O)CC1=CC=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
NJMHQBSYSLWOQF-UHFFFAOYSA-N

> <FORMULA>
C9H11INO3P

> <MOLECULAR_WEIGHT>
339.0668

> <EXACT_MASS>
338.952123155

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999991435228501

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54251766757129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2-(4-iodophenyl)acetamido]methyl}phosphinic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.2827999999999995

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.124895351789094

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9331037474480413

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9626807927734964

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
66.17850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04123

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01921

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(P-Iodophenylacetylamino)Methylphosphinic Acid

$$$$