721
  Mrv1909 03252017032D          

  8  7  0  0  0  0            999 V2000
    3.0794    0.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    2.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03083

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03083

> <NAME>
N,N-diethyl-2-aminoethanol

$$$$