65944
  -OEChem-10051722103D

 28 29  0     1  0  0  0  0  0999 V2000
   -3.0365    2.0537   -0.2523 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -0.9981    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.5297    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -2.3548    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -1.0757   -1.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    0.5265    0.2579 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    0.7128    0.7305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    0.9021   -0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0945   -0.2211    0.7325 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9387    0.4230   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.0484    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.6029   -1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    0.7412    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634    1.7633   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495   -0.1553    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166   -1.2336   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    1.9673   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.7582    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    1.2596   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.0005   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8197   -0.5987   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.6102   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.2719    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621    1.1955    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    2.6007    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895    1.6707   -1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    1.1340    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -3.0286   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11364

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$