59093801
  -OEChem-10051720133D

 16 15  0     1  0  0  0  0  0999 V2000
    1.5730    0.9098   -0.9400 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.2315    0.2992    1.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.9721   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.2541   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -0.5702   -0.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5789   -0.1514    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.2306    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.4527   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.3030    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.7635   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -2.2747   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497   -2.5571   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.8466    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.5010    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.6943   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    1.8875   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  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 10  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB03320

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PECYZEOJVXMISF-REOHCLBHSA-O/SDF?record_type=3d

> <SMILES>
N[C@@H](C[NH3+])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1

> <INCHI_KEY>
PECYZEOJVXMISF-REOHCLBHSA-O

> <FORMULA>
C3H9N2O2

> <MOLECULAR_WEIGHT>
105.1158

> <EXACT_MASS>
105.066402542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.27704972388743987

> <JCHEM_AVERAGE_POLARIZABILITY>
10.224799108512991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-carboxyethan-1-aminium

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.021651370053583

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1010375086495974

> <JCHEM_PKA_STRONGEST_BASIC>
9.568559967525095

> <JCHEM_POLAR_SURFACE_AREA>
90.96000000000001

> <JCHEM_REFRACTIVITY>
34.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$