Mrv1909 02282023052D          

  8  7  0  0  0  0            999 V2000
    1.2481   -0.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    1.0439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.3481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4231   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  6  2  1  6  0  0  0
  5  3  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04804

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m1/s1

> <INCHI_KEY>
SXGMVGOVILIERA-GBXIJSLDSA-N

> <FORMULA>
C4H10N2O2

> <MOLECULAR_WEIGHT>
118.1344

> <EXACT_MASS>
118.074227574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3242522253713944

> <JCHEM_AVERAGE_POLARIZABILITY>
11.639171627079492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2,3-diaminobutanoic acid

> <ALOGPS_LOGP>
-3.71

> <JCHEM_LOGP>
-3.604996900594267

> <ALOGPS_LOGS>
0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2240980415006453

> <JCHEM_PKA_STRONGEST_BASIC>
9.78402521539802

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
28.1173

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04804

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2,3-Diaminobutanoic acid

> <SYNONYMS>
(2S,3R)-2,3-Diaminobutanoic acid; L-threo-2,3-diamino-butyric acid; L-Threo-alpha,beta-diaminobutyric acid

$$$$