7497
  -OEChem-03252013033D

 23 22  0     0  0  0  0  0  0999 V2000
    3.2046   -0.0141    0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -0.0006   -0.1917 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    0.4425    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    0.9237    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -1.3553    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.4912   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.3259   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874   -1.8309   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.5129    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065    1.4347   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    0.6573   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    0.9292    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -2.0745   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792   -1.4243    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -0.5284   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -1.5057    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    2.8189    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    2.3397   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037    2.9489   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -1.3756    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -1.6470   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -2.9127   -0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   -0.6154   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  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 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03083

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3

> <INCHI_KEY>
BFSVOASYOCHEOV-UHFFFAOYSA-N

> <FORMULA>
C6H15NO

> <MOLECULAR_WEIGHT>
117.1894

> <EXACT_MASS>
117.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005625583007869

> <JCHEM_AVERAGE_POLARIZABILITY>
14.455971182643477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(diethylamino)ethan-1-ol

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.21368336300000013

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593296720536465

> <JCHEM_PKA_STRONGEST_BASIC>
9.554486702815655

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
35.7776

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DEAE

> <JCHEM_VEBER_RULE>
1

$$$$