8133
  -OEChem-04301817403D

 22 21  0     0  0  0  0  0  0999 V2000
   -0.6145   -0.3419   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.1882    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.3490   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.5042   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.5095   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.3569    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.4034    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -0.5574   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.0041   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -1.0169    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    1.1672    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    1.1416   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.1466    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    1.1478   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.0359    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    1.0625   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -0.9816    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -1.0120   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    0.2744    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -1.2364    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.1738   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    0.7005    0.8438 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  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02072

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

> <INCHI_KEY>
POAOYUHQDCAZBD-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.1742

> <EXACT_MASS>
118.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.371576650644679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butoxyethan-1-ol

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.7583464376666662

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121320156045886

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457345637455273

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
33.178399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoxyethanol

> <JCHEM_VEBER_RULE>
1

$$$$