Mrv0541 02231216592D          

 14 13  0  0  1  0            999 V2000
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03502

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4S/c8-4(2-10)3-14-6(11)1-5(9)7(12)13/h2,4-6,11H,1,3,8-9H2,(H,12,13)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
InChIKey=VEZJWQNXDLWTMV-KVQBGUIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.59908151108109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
222.067427636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14N2O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-2-amino-4-{[(2S)-2-amino-3-oxopropyl]sulfanyl}-4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.273585230276772

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MASS>
222.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.97712387282635

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0556283302366727

> <JCHEM_PKA_STRONGEST_BASIC>
8.935858966380287

> <JCHEM_POLAR_SURFACE_AREA>
126.63999999999999

> <JCHEM_REFRACTIVITY>
51.451600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-2-amino-4-{[(2S)-2-amino-3-oxopropyl]sulfanyl}-4-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03502

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4s)-4-{[(2s)-2-Amino-3-Oxopropyl]Sulfanyl}-L-Homoserinate

$$$$