Mrv1909 02202005072D          

 12 12  0  0  0  0            999 V2000
   -1.4290    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  1  0  0  0
  7 11  1  1  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03194

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03194

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methyl beta-L-fucopyranoside

> <SYNONYMS>
Methyl 6-deoxy-beta-L-galactopyranoside

$$$$