117765
  -OEChem-10051720033D

 23 22  0     0  0  0  0  0  0999 V2000
    2.9537    1.3527   -1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -3.2739   -0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    1.6843    1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    1.2701    1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -2.6048    1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.0099    0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    1.5405   -0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -0.0664   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    1.2363   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.1630   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.1354    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    1.2734    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -2.3944    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -0.0945   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.9402   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681    2.1611   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.2796   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.1838   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -1.2327   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    2.3350   -0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    1.0682   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    1.3934   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -4.0784   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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>
DB02810

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
QZTKDVCDBIDYMD-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.115747859806719

> <JCHEM_AVERAGE_POLARIZABILITY>
16.645038752915724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-4.845931465806715

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.047674859662992

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3244845989186818

> <JCHEM_PKA_STRONGEST_BASIC>
7.130176652450287

> <JCHEM_POLAR_SURFACE_AREA>
120.93

> <JCHEM_REFRACTIVITY>
40.0641

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$