6535
  -OEChem-02212011403D

 26 25  0     0  0  0  0  0  0999 V2000
    0.1753    0.0257    0.7441 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -0.4893   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    1.1524   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -1.2093    0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.5021    2.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658    0.4223   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658    1.7501    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -1.7547   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -0.2765   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    2.7630   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -2.8857   -0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    1.2834   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    0.7704    0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403    0.9796    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    2.2425    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.9792   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.1303   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.4001   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -1.1491   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -0.6426   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    3.2476   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    3.5308   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    2.2806   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -3.3325   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -3.6632    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901   -2.5243    0.0387 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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOP(=O)(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3

> <INCHI_KEY>
DQWPFSLDHJDLRL-UHFFFAOYSA-N

> <FORMULA>
C6H15O4P

> <MOLECULAR_WEIGHT>
182.1547

> <EXACT_MASS>
182.07079548

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.863094576312783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
triethyl phosphate

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.184202209333333

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.055473292731822

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
42.3446

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$