8179
  -OEChem-02102012293D

 29 28  0     0  0  0  0  0  0999 V2000
   -0.0007    0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.3155    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.3154   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.4217   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.4210    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.4848   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.4853    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    0.4839   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    0.4837    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541   -0.4213    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -0.4217   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.0682    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -1.0691   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -1.0676   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -1.0686    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    1.1423    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    1.1213   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    1.1428   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    1.1216    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    1.0968   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583    1.1438    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    1.0967    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    1.1435   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    0.1630   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -1.0502    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -1.0963   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783    0.1625    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509   -1.0507   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9457   -1.0966    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08357

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCCOCCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
RRQYJINTUHWNHW-UHFFFAOYSA-N

> <FORMULA>
C8H18O3

> <MOLECULAR_WEIGHT>
162.2267

> <EXACT_MASS>
162.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0459321111089244e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7523756908057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethoxy-2-(2-ethoxyethoxy)ethane

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.7442143276666656

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6655899417365436

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
44.596700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
1

$$$$