Mrv1909 12271914022D          

 14 13  0  0  0  0            999 V2000
    0.7144   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03390

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5-/m1/s1

> <INCHI_KEY>
LNEZKQHJUNIZIS-RFZPGFLSSA-N

> <FORMULA>
C7H13NO5

> <MOLECULAR_WEIGHT>
191.1818

> <EXACT_MASS>
191.079372531

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995183892148739

> <JCHEM_AVERAGE_POLARIZABILITY>
18.104131074686904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxy-3-(propylcarbamoyl)propanoic acid

> <JCHEM_LOGP>
-1.532736087

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.174271319673064

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6890182975738908

> <JCHEM_PKA_STRONGEST_BASIC>
-4.131880394212965

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
42.2049

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03390

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R)-2,3-Dihydroxy-4-oxo-4-(propylamino)butanoic acid

> <SYNONYMS>
N-Propyl-L-tartramate; N-Propyl-tartramic acid

$$$$