Mrv1572001101614562D          

 16 17  0  0  0  0            999 V2000
   -1.6577   -0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -0.4756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9977    0.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415   -0.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -0.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -1.2607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324    0.0090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7328    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125    1.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11364

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H]1CSCN1C(=O)[C@@H]1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1

> <INCHI_KEY>
UUTKICFRNVKFRG-WDSKDSINSA-N

> <FORMULA>
C9H12N2O4S

> <MOLECULAR_WEIGHT>
244.27

> <EXACT_MASS>
244.051778048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.468046770534052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-3-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-1.2931192746666664

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.16851551936525

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.565709843623443

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1906986485909234

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
55.834100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pidotimod

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pidotimod

> <SYNONYMS>
Pidotimod

> <INTERNATIONAL_BRANDS>
Pilimod

$$$$