5289374
  -OEChem-10311713063D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.1694    2.8985    0.1681 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0836   -0.9324    0.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.9785   -1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493    1.7553    0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    3.7341   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811    3.7208    1.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106   -0.0205    0.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9282   -2.1333    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.9083   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    0.9619   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.2861    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -2.4025   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883    2.0206   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    1.0558    0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265    0.2865   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.6575    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -1.3907   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.7237   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    0.5252    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.4148   -1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261   -1.3306   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    1.6152   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    0.4323   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -4.2203    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -3.4288    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352   -3.0843    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -1.5914   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -2.4750    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -3.3229   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.4935   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    2.7768   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    1.6169    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    0.3503    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.2874   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    0.9979   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -1.3616    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -0.0819    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    4.3519   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463   -0.7939   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -3.1941   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099   -3.3653    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  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
  5 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
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 11 26  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08548

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BUTLRPVAJSANIT-LLVKDONJSA-N/SDF?record_type=3d

> <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-/m1/s1

> <INCHI_KEY>
BUTLRPVAJSANIT-LLVKDONJSA-N

> <FORMULA>
C12H23O5P

> <MOLECULAR_WEIGHT>
278.2818

> <EXACT_MASS>
278.128310358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.89212109278505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(4R)-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>
69.36559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$