Mrv1718003051814152D          

  9  8  0  0  0  0            999 V2000
   -0.4687    0.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977   -0.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01974

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)

> <INCHI_KEY>
SGXDXUYKISDCAZ-UHFFFAOYSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.175

> <EXACT_MASS>
131.094628663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.413300973371435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(diethylamino)acetic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-2.348285015983081

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0626149272778056

> <JCHEM_PKA_STRONGEST_BASIC>
10.231408326697697

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
35.569900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-diethylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01974

> <NAME>
N, N-diethylglycine

> <UNII>
GWC379GNX7

$$$$