Mrv1718010311713062D          

 18 18  0  0  0  0            999 V2000
   -0.0543   -0.0533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -0.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    0.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4630   -0.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08475

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)OC[C@@H](COP(O)(=O)CCCCC=C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1

> <INCHI_KEY>
BUTLRPVAJSANIT-NSHDSACASA-N

> <FORMULA>
C12H23O5P

> <MOLECULAR_WEIGHT>
278.2818

> <EXACT_MASS>
278.128310358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.86708583707054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7172988756666667

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3641237843688154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066660582349192

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
69.36560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy(hex-5-en-1-yl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate

$$$$