Mrv1572004221605202D          

 14 14  0  0  1  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  1  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  5 10  1  6  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13363

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CN(C(C)=O)[C@@]([H])(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1

> <INCHI_KEY>
BAPRUDZDYCKSOQ-RITPCOANSA-N

> <FORMULA>
C7H11NO4

> <MOLECULAR_WEIGHT>
173.168

> <EXACT_MASS>
173.068807838

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.351111927522712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-1.634896747

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.826514429313338

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6909911575019287

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8413566444101872

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
38.9481

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jonctum

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxaceprol

> <SYNONYMS>
Oxaceprol

$$$$