8761
  -OEChem-02252017593D

 24 23  0     0  0  0  0  0  0999 V2000
   -3.7746    1.0147    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -3.5527    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    1.2222    0.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    1.2973   -1.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.0262   -0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.0513    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -1.1706    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    1.2269    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194    1.1399   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -2.4188   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    1.2662   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.1187    1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.9250   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -1.2634    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.1580   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3449    1.2528    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    2.1579    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.1783   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    2.1010    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -2.3827   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.6048   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893    1.0146    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -4.3336   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2284    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03709

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$