13847
  -OEChem-10051720173D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.6027   -0.3222   -0.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789    0.2859   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.4573    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.4491   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.4861    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.5063   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -0.3707   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336   -0.5411    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    0.3348    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3455   -0.3133   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    1.0925   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    1.0988    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -1.1456   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -1.1193    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    1.1431    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    1.1637   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9864   -1.0383    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -0.9973   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -1.1514    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.2039   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782   -0.2714    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    0.9609   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727    1.0125    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979    0.3706    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3961   -0.9725    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -0.9013   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  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
  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
M  END
> <DATABASE_ID>
DB03508

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCCOCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O3/c1-3-9-6-7-10-5-4-8-2/h3-7H2,1-2H3

> <INCHI_KEY>
CNJRPYFBORAQAU-UHFFFAOYSA-N

> <FORMULA>
C7H16O3

> <MOLECULAR_WEIGHT>
148.2001

> <EXACT_MASS>
148.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.094039672854237e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
17.618266707552728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.38740637299999986

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6587477579885066

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
39.8481

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$