GD7
  Mrv0541 02241213402D          

 12 11  0  0  0  0            999 V2000
   -1.7650    0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -0.2791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0505    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.2791    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.0931   -1.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  1  0  0  0
  9  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07821

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O[P@]([H])(C)=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1

> <INCHI_KEY>
QZUGWOMGKDLYKO-ZCFIWIBFSA-N

> <FORMULA>
C7H17O2P

> <MOLECULAR_WEIGHT>
164.1824

> <EXACT_MASS>
164.0966163

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.516198149195883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3,3-dimethylbutan-2-yl methylphosphinate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6734999999999998

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5762972924426615

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.99660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-1,2,2-trimethylpropyl (R)-methylphosphinate

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