5287900
  -OEChem-10051720243D

 21 21  0     1  0  0  0  0  0999 V2000
    0.6192    1.0719    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -0.8812   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683    0.4227    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -0.5358    0.3039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7266    0.7976   -0.2932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2329   -1.6596   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -1.2729    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.0870   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5857    1.9701    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -0.4621    1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    0.7644   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -1.8847   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093   -2.5831    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.2305    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -2.0373   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.0421   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290    1.8489   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    2.0761    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    2.9085   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -0.9094   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    1.0480   -0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03872

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CC[C@]([H])(O)[C@@]([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5+,6-/m1/s1

> <INCHI_KEY>
ZCYMCBOUZXAAJG-NGJCXOISSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.5787956815883913e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
13.702520694756718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,6R)-6-methyloxane-2,5-diol

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.27633842333333325

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.217756207302763

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453801140718507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508365292833314

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
32.0751

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$