Mrv0541 05041407342D          

 26 28  0  0  0  0            999 V2000
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6573    1.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0401    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2704    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    0.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0550    1.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0989    2.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    1.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -0.2506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5922   -0.1737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 17  2  0  0  0  0
 25 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08177

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C1=CC=C(O1)C1=CC=C(Cl)C=C1)=C1/SC(=S)N(CCC(O)=O)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>
YZLFZFALAZYTCI-NTEUORMPSA-N

> <FORMULA>
C17H12ClNO4S2

> <MOLECULAR_WEIGHT>
393.864

> <EXACT_MASS>
392.989626964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974722471872075

> <JCHEM_AVERAGE_POLARIZABILITY>
38.80164088629809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5E)-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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.403833822885891

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8701906927556866

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
102.10199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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

$$$$