TUN
  Mrv0541 02241214142D          

 11 10  0  0  0  0            999 V2000
   -2.6431    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4056   -0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -0.5711    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5806   -1.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -0.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -1.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  1  0  0  0
  4 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08658

> <DATABASE_NAME>
drugbank

> <SMILES>
CCO[P@](O)(=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)

> <INCHI_KEY>
DUNFIZRDIMDMIH-UHFFFAOYSA-N

> <FORMULA>
C6H16NO3P

> <MOLECULAR_WEIGHT>
181.1699

> <EXACT_MASS>
181.086779895

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998943990003486

> <JCHEM_AVERAGE_POLARIZABILITY>
17.928653587364934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(diethylamino)(ethoxy)phosphinic acid

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.3007569483333332

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0237138937347257

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
44.708800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl hydrogen diethylamidophosphate

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