441481
  -OEChem-10051720323D

 20 20  0     1  0  0  0  0  0999 V2000
    1.3032    0.9553   -0.6155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -1.0369    0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.2113   -1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    1.2409   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -0.6198    0.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -0.4432    0.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1604   -1.1635   -0.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8745    1.0488    0.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5003   -0.4309   -0.3128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5161    1.6605    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593   -0.5548    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -2.1992    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469    1.5581    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -0.8464   -1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    2.6936   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440    1.6739    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -0.9520   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -1.6945   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    0.8734   -1.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -0.6718    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04286

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1

> <INCHI_KEY>
SRBFZHDQGSBBOR-TXICZTDVSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.088326578374225e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
13.386860891414745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.786263151759018

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.310624247742409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526571835018269

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.9609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$