16058
  -OEChem-10061700203D

 40 41  0     1  0  0  0  0  0999 V2000
    0.3394    3.1810    0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    1.1374   -0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050    1.4873   -0.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.4857   -0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -1.2135    0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -2.8116   -0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    3.3044   -0.5307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2167    0.5817   -0.2641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0773    4.5108    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    1.0353    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805    2.8451    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -0.8622   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    1.0046    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -2.8693   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251   -0.4369   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -3.4828    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -2.5778   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -3.3477    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    3.0605   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696    1.1735   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5563    5.0963    0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    5.0755   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    0.2891    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2986    1.9523    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    2.9474    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    3.4630   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -0.9541   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085   -1.3642   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.0607    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    1.6167   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -2.9726   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -3.3756   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -0.4945   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6642   -0.8253    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581   -3.3624    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -4.5492    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -2.9954    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062   -2.6448   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.4075    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -3.2452    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13339

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(COCCOCC1CO1)OCCOCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2

> <INCHI_KEY>
UMILHIMHKXVDGH-UHFFFAOYSA-N

> <FORMULA>
C12H22O6

> <MOLECULAR_WEIGHT>
262.302

> <EXACT_MASS>
262.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.34837985564167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[12-(oxiran-2-yl)-2,5,8,11-tetraoxadodecan-1-yl]oxirane

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.33384385333333344

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3907152279774224

> <JCHEM_POLAR_SURFACE_AREA>
58.68000000000001

> <JCHEM_REFRACTIVITY>
63.63240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoglucid

> <JCHEM_VEBER_RULE>
0

$$$$