17753844
  -OEChem-10051720173D

 22 21  0     1  0  0  0  0  0999 V2000
   -1.1660   -0.3063    0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    1.3794   -1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.2964   -1.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    1.5527    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.3600   -0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    0.7223    1.4050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5214   -1.0494    0.9152 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -0.6039    0.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0956   -0.8159    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.8390   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    0.8744   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.2944   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    0.3166    0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054   -1.1462   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -1.7797    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -0.0234    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105   -0.9587    0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -2.0424    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.3104   -1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -1.3226   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    2.3314   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    0.7555   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03522

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC(=O)OCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1

> <INCHI_KEY>
VYJCBTPDYBSANG-VKHMYHEASA-N

> <FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0242127999414834

> <JCHEM_AVERAGE_POLARIZABILITY>
16.431985702347333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.9683058664266024

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4822868552933204

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5123130760763859

> <JCHEM_PKA_STRONGEST_BASIC>
8.599793695197981

> <JCHEM_POLAR_SURFACE_AREA>
126.92000000000002

> <JCHEM_REFRACTIVITY>
37.3864

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$