Mrv0541 02231216212D          

 17 18  0  0  1  0            999 V2000
   -4.2868    9.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    7.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0164    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.3151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    5.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.7276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.5526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013    7.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02645

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H]1O[C@H](OCC[C@@H]2CO2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10+/m1/s1

> <INCHI_KEY>
InChIKey=RZSIARIQGABJJE-NESWFBESSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.646594045226596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
250.10525293

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-{2-[(2R)-oxiran-2-yl]ethoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.3881863570000004

> <ALOGPS_LOGS>
0.23

> <JCHEM_MASS>
250.2457

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.2002560049871

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21098566033071

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410590113

> <JCHEM_POLAR_SURFACE_AREA>
111.91000000000001

> <JCHEM_REFRACTIVITY>
54.2847

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-{2-[(2R)-oxiran-2-yl]ethoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-Epoxybutyl-Alpha-D-Glucopyranoside

$$$$