8758
  -OEChem-02192012203D

 22 21  0     0  0  0  0  0  0999 V2000
   -3.0870    1.1308   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.1111   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -3.2122   -0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    0.6831    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.8085    1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -2.5598    1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    0.0065    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.4187   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824    1.3701   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.9131   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    0.5165    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    1.7654    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -2.2881    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.4182   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.4234   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    2.1120   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    1.4526   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -0.6711   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.9395   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.7236   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    2.3825   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -4.1061   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03040

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN(CC(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
MGFYIUFZLHCRTH-UHFFFAOYSA-N

> <FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9847745230657006

> <JCHEM_AVERAGE_POLARIZABILITY>
16.124303620770167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-4.306818935667389

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.5612683367554228

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9684806585442078

> <JCHEM_PKA_STRONGEST_BASIC>
8.634395305257126

> <JCHEM_POLAR_SURFACE_AREA>
115.14000000000001

> <JCHEM_REFRACTIVITY>
38.2419

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$