Mrv0541 06151310092D          

  8  7  0  0  0  0            999 V2000
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
DBMET00797

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCOCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c5-1-2-8-3-4(6)7/h1-3,5H2,(H,6,7)/p-1

> <INCHI_KEY>
GNRLUBOJIGSVNT-UHFFFAOYSA-M

> <FORMULA>
C4H8NO3

> <MOLECULAR_WEIGHT>
118.1112

> <EXACT_MASS>
118.050418127

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0033520657395412637

> <JCHEM_AVERAGE_POLARIZABILITY>
11.252449589989817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoethoxy)acetate

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-3.458544185488598

> <ALOGPS_LOGS>
0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7549085284724484

> <JCHEM_PKA_STRONGEST_BASIC>
9.446892022809964

> <JCHEM_POLAR_SURFACE_AREA>
75.38000000000001

> <JCHEM_REFRACTIVITY>
37.88400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00797

> <NAME>
aminoethoxyacetic acid

$$$$