11073394
  -OEChem-02282018053D

 18 17  0     1  0  0  0  0  0999 V2000
    1.6000   -1.4045    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    0.3903   -1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -1.4597    0.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    1.7942    0.8582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791   -0.0061    0.2347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0337    0.3443    0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6977    0.5310   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -0.1895   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    0.4243    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.0696    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    0.1016   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    1.6204   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.2915   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.9029   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -1.6811   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.9868    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    2.1918    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -1.7419   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$