439509
  -OEChem-10051720243D

 20 20  0     1  0  0  0  0  0999 V2000
    0.6893   -1.6398    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.9232    0.4840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    1.8844   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -0.5518   -0.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -0.5191    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.8107   -0.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7365    0.7871    0.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4394   -0.4795    0.2592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997   -0.5198   -0.2602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6520   -1.6953   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    0.9801   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.9358    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -0.4957    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4539   -0.5843   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -2.6102    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -1.7870   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    1.9813    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    2.6969   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660    0.1832    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -1.1134   -0.3354 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>
DB03911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1COC(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?/m0/s1

> <INCHI_KEY>
SRBFZHDQGSBBOR-CZBDKTQLSA-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>
13.279785129654238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S)-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

$$$$