I59
  Mrv0541 02231216472D          

 17 18  0  0  0  0            999 V2000
   -1.5223   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    1.0239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3355    1.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    1.4364    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3191    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03217

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(C1=CC=CC2=CC=CC=C12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1

> <INCHI_KEY>
AXIBZLYWMBUYRV-NSHDSACASA-N

> <FORMULA>
C11H11O4P

> <MOLECULAR_WEIGHT>
238.1764

> <EXACT_MASS>
238.039495352

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2431573791178825

> <JCHEM_AVERAGE_POLARIZABILITY>
21.796369514311145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(S)-hydroxy(naphthalen-1-yl)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1790880026666661

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.794143281153723

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.218918685015489

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192319747088081

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
59.735499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03217

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DPI59

$$$$