Mrv1909 02252022592D          

 11 10  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.2376    0.0000 O   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
  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
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03709

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN(CCO)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)

> <INCHI_KEY>
FSVCELGFZIQNCK-UHFFFAOYSA-N

> <FORMULA>
C6H13NO4

> <MOLECULAR_WEIGHT>
163.1717

> <EXACT_MASS>
163.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007014439618828147

> <JCHEM_AVERAGE_POLARIZABILITY>
16.302256020934838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-4.440340478348316

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.292752939459744

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5183182249136724

> <JCHEM_PKA_STRONGEST_BASIC>
9.150736621297758

> <JCHEM_POLAR_SURFACE_AREA>
81.0

> <JCHEM_REFRACTIVITY>
38.6573

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03709

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bicine

> <SYNONYMS>
Bicene; Diethanol glycine; Diethylolglycine; Dihydroxyethylglycine; N,N-Dihydroxyethyl glycine; N,N-Dihydroxyethylglycine

$$$$