7167925
  -OEChem-02202000073D

 26 26  0     1  0  0  0  0  0999 V2000
    0.6031    1.1727   -0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -1.9851   -0.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.5189   -1.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -2.4606    0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.2647   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -1.0337    0.4573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6768    0.3739    0.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2361   -1.2376   -0.1456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6408    1.4136    0.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1729   -0.0955    0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0696    2.8376    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    0.7605   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166   -1.2039    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373    0.5321    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -1.3269   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4755    1.3458    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -0.1452    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314    3.0812    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    3.5508    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.9925   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -1.8346   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    0.5303   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -3.1724    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    0.8106    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    1.7302   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    0.5237   -0.6193 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 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03194

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7-/m0/s1

> <INCHI_KEY>
OHWCAVRRXKJCRB-XUVCUMPTSA-N

> <FORMULA>
C7H14O5

> <MOLECULAR_WEIGHT>
178.1831

> <EXACT_MASS>
178.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.699192923831017e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
17.336979083890434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-2-methoxy-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.2425027476666664

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27285412036063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.225222350091551

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121820977268366

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
39.1309

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminopimelic acid

> <JCHEM_VEBER_RULE>
0

$$$$