Mrv0541 02231218082D          

 26 28  0  0  0  0            999 V2000
    6.3345    1.0747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381   -1.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -2.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    1.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491    2.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696    2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    3.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    3.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05298

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(OCC)C=C(C=C1)C1=NC(=CS1)C1=NC(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)

> <INCHI_KEY>
XDBHURGONHZNJF-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O4S

> <MOLECULAR_WEIGHT>
370.422

> <EXACT_MASS>
370.098727764

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999646091453758

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8577417292014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-2-carboxylic acid

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.299769043666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7994633563352036

> <JCHEM_PKA_STRONGEST_BASIC>
4.174267522728635

> <JCHEM_POLAR_SURFACE_AREA>
81.54

> <JCHEM_REFRACTIVITY>
107.91109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05298

> <SECONDARY_ACCESSION_NUMBERS>
DB12166

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tetomilast

> <SYNONYMS>
Tetomilast

$$$$