Mrv1909 03042118412D          

 23 24  0  0  0  0            999 V2000
   -1.2310   -3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871   -2.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -2.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    2.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375    0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    2.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -2.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    1.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    4.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    4.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -1.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    2.2871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -4.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  3  0  0  0  0
 18 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03279

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CO)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O4S/c1-9(7-19)8-22-13-4-3-11(5-12(13)6-17)15-18-10(2)14(23-15)16(20)21/h3-5,9,19H,7-8H2,1-2H3,(H,20,21)

> <INCHI_KEY>
FPODSLPQWIIKKI-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>
-0.9998815365134182

> <JCHEM_AVERAGE_POLARIZABILITY>
34.82115174733768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.1258075516666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.406751089304205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.078273279992962

> <JCHEM_PKA_STRONGEST_BASIC>
0.39477774307861163

> <JCHEM_POLAR_SURFACE_AREA>
103.44000000000001

> <JCHEM_REFRACTIVITY>
95.75869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03279

> <NAME>
67M-1

> <UNII>
OUZ34W2CFD

$$$$