11207678
  -OEChem-10051721083D

 34 34  0     0  0  0  0  0  0999 V2000
    1.7132   -0.0157    0.7860 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -1.0464    0.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7675    1.1882   -0.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -0.7904    0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    0.4090    2.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -0.0209   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.7919    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    2.1998   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -1.2522   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221    0.4346    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -1.7616   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -0.2742   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    0.6942    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.5022   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058    3.2076   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -1.9329   -0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258    1.2549    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    2.6895    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    1.7547   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7532   -1.9611   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579   -0.4104   -1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.2181    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473   -2.7193   -0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    1.6685    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -2.2604   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    4.0076   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.7222   -2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037    3.6491   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -2.3056   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -1.2372   -0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -2.7718    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    2.0675   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739    1.3896    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3061    1.2843   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOP(=O)(OCC)OC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3

> <INCHI_KEY>
GDWXALVJBAAUJN-UHFFFAOYSA-N

> <FORMULA>
C11H17O5P

> <MOLECULAR_WEIGHT>
260.2234

> <EXACT_MASS>
260.081360166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.511248282650223e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
25.625500218210732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 4-methoxyphenyl phosphate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.3276814376666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820644671697405

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
63.83680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$