5311110
  -OEChem-03192019143D

 20 19  0     1  0  0  0  0  0999 V2000
    0.2428   -1.5627   -0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    1.1148    1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -0.8519    0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    0.3540   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    0.8276   -1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.6579    0.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1659    0.2503    0.0293 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3264    0.0982    0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4290   -0.5516   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.9792   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -1.2710    1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    0.8817   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    0.7305    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -1.1576    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -1.2059   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.1288   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.8220   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    1.6670    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.3622    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    0.8792   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  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
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15073

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1

> <INCHI_KEY>
PYMYPHUHKUWMLA-LMVFSUKVSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001390741363269922

> <JCHEM_AVERAGE_POLARIZABILITY>
13.392671307669183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-2.9380256209999995

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.41876126094162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.337668376209535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9744929158468105

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
31.383099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ribose

> <JCHEM_VEBER_RULE>
0

$$$$