INK
  Mrv0541 02241213472D          

 17 17  0  0  0  0            999 V2000
   -2.1279    0.0737    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8423   -0.3388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5404    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    0.0737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6988   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -0.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  1  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  6  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07990

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(COC1=CC=CC=C1)O[P@](C)(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16-/m1/s1

> <INCHI_KEY>
YEIXDWIEYXZUBR-QLJPJBMISA-N

> <FORMULA>
C11H16ClO3P

> <MOLECULAR_WEIGHT>
262.67

> <EXACT_MASS>
262.052558597

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.403390391111918e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
25.609804250195772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-((2R)-1-phenoxybutan-2-yl methylphosphonochloridate)

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.817480814

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.851898084960938

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
64.72700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07990

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE

$$$$