MFM
  Mrv0541 02241213552D          

 25 27  0  0  0  0            999 V2000
   -0.9948    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    5.3870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.7752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -2.0082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -1.9313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -3.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -4.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -4.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08177

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCN1C(=S)S\C(=C/C2=CC=C(O2)C2=CC=C(Cl)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-

> <INCHI_KEY>
InChIKey=YZLFZFALAZYTCI-ZROIWOOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.187918965143254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.989626964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12ClNO4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9100184756666665

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
393.864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.403833780011131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1891692219931955

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
102.102

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID

$$$$