PSK
  Mrv0541 02241214052D          

 15 14  0  0  0  0            999 V2000
   -1.5833   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.4241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1543   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -0.0116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5602    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -0.4241    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.4183   -0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.3045    0.0000 H   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  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  6  0  0  0
 10 15  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08431

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1

> <INCHI_KEY>
UXHVQAJQXZWLAW-RITPCOANSA-N

> <FORMULA>
C7H15O4P

> <MOLECULAR_WEIGHT>
194.1654

> <EXACT_MASS>
194.07079548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999878002150614

> <JCHEM_AVERAGE_POLARIZABILITY>
18.538372991155423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.13429999999999997

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.79649281135634

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.086921334971703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888483100185886

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
45.2588

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID

$$$$