Mrv1909 03042118442D          

 23 24  0  0  0  0            999 V2000
    2.3871    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    3.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -2.4272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    3.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    3.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -3.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -3.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  3  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03280

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC(=N1)C1=CC(C#N)=C(OCC(C)(C)O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4S/c1-9-13(15(19)20)23-14(18-9)10-4-5-12(11(6-10)7-17)22-8-16(2,3)21/h4-6,21H,8H2,1-3H3,(H,19,20)

> <INCHI_KEY>
FFDDWBJYRJGZQH-UHFFFAOYSA-N

> <FORMULA>
C16H16N2O4S

> <MOLECULAR_WEIGHT>
332.37

> <EXACT_MASS>
332.083078177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998815618501424

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66442048731831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-cyano-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

> <JCHEM_LOGP>
2.2836759463333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.59317472123707

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0782542287561

> <JCHEM_PKA_STRONGEST_BASIC>
0.3942218460051041

> <JCHEM_POLAR_SURFACE_AREA>
103.44000000000001

> <JCHEM_REFRACTIVITY>
95.53389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03280

> <NAME>
67M-2

> <UNII>
L8Q1USE6C2

$$$$