6992977
  -OEChem-03051814153D

 22 21  0     0  0  0  0  0  0999 V2000
    2.0815    0.1218   -1.2883 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6233   -0.1916    0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -0.0028   -0.0992 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6589   -1.4520    0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    0.6726    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    0.7333    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -2.1500   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.1010   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.1676   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.0261   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.8922   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.5150    1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    0.1573   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    0.6160    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.7508   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    0.7838    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -3.2346   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -1.9251    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9983   -1.9055   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615    2.5172   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    2.7490    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    2.1721   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  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  9  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  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DBMET01974

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$