POT
  Mrv0541 02241214052D          

 17 17  0  0  0  0            999 V2000
    0.4704   -0.3150    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2440    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -0.3150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8995    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830    0.3994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  6  0  0  0
  1  3  2  0  0  0  0
  1 16  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  6  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08419

> <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+/m0/s1

> <INCHI_KEY>
YEIXDWIEYXZUBR-MGPLVRAMSA-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>
25.58819968348113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-((2S)-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>
DB08419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE

$$$$