BR3
  Mrv0541 02241213272D          

 17 18  0  0  0  0            999 V2000
   -3.0639    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    0.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    0.4874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2060    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    0.4874    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.2230    0.8999    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5085   -0.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928   -0.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    1.0714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    1.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  2  0  0  0  0
  9 10  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 17  1  6  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
DB07487

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[P@@]([H])([O-])=O)CCC2=CC(C)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1

> <INCHI_KEY>
QTHZTDVLJRQOGF-JTQLQIEISA-M

> <FORMULA>
C11H14O3P

> <MOLECULAR_WEIGHT>
225.2008

> <EXACT_MASS>
225.068055826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999844992934631

> <JCHEM_AVERAGE_POLARIZABILITY>
22.84095737037764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S)-6-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]methyl}phosphinate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.5996000000000004

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1903582369836077

> <JCHEM_PKA_STRONGEST_BASIC>
-4.850370377039816

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
57.509100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6-METHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL)METHYLPHOSPHINATE

$$$$