439236
  -OEChem-10051720083D

 25 25  0     1  0  0  0  0  0999 V2000
    2.5618   -0.4663    0.1591 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -0.9374   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.3670    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.6636    1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    2.5150   -0.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210   -2.2159   -0.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -0.2625   -1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -2.0039    0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.1090    1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    1.1907    0.3789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7690    1.2986   -0.8139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8945   -0.3201    0.4842 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1313    0.0884   -0.6361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1249   -0.8083   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    1.7626    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    1.1789   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -0.6639    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -0.2345   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655   -0.5881   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0372   -0.3584    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.1259    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    3.2344   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -2.6033   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -0.6254   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -2.7194    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03101

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
YXJDFQJKERBOBM-TXICZTDVSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9235619263366528

> <JCHEM_AVERAGE_POLARIZABILITY>
18.165952447471142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218897432342067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553760127282273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811597090040385

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.833800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$