8189
  -OEChem-10051719483D

 30 29  0     0  0  0  0  0  0999 V2000
    1.7889    0.3116   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -0.3110   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -0.4534    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413    0.4528    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -0.4645   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.4660   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -0.5121    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.5117    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1822    0.3697   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -0.3703   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    0.3218    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -0.3224    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -1.1162   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -1.1062    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660    1.1176   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    1.1073    0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -1.1407    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -1.1775   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488    1.1405    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    1.1774   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681    1.0451    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    0.9882   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1679   -1.0457    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -0.9886   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869   -0.3584    0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    0.9892    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875    0.9017   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3867    0.3578    0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777   -0.9898    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5873   -0.9021   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  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
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02078

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3

> <INCHI_KEY>
YFNKIDBQEZZDLK-UHFFFAOYSA-N

> <FORMULA>
C8H18O4

> <MOLECULAR_WEIGHT>
178.2261

> <EXACT_MASS>
178.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.576522132733972e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
20.81281451677207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,8,11-tetraoxadodecane

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
-0.016377090000000608

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5333471759824544

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
46.143

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$