9818975
  -OEChem-03042113413D

 39 40  0     1  0  0  0  0  0999 V2000
   -3.1365    1.0288    0.1476 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -0.1408    0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    0.5075    0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7531    2.1260    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9536    0.2146   -0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057   -1.5367   -0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    3.1935   -0.4204 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710   -0.4058   -0.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0939   -1.0112   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214   -0.0997    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817   -1.3418   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -0.1885    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874   -0.3424    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.9395    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3339   -1.3931    0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.8625   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -1.4702    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -0.4233    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -1.2303   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699    0.1078   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2066   -2.3430   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094    2.1845   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8353    0.7621   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    0.5425   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.1785   -1.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -1.9781    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4138   -1.0152    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.5866    1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -0.8930   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852   -2.2945   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -1.5558   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -2.2773    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    1.7609   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -2.4191    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    1.3295   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736   -2.2238   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -3.3055   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9105   -2.3850    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6393    2.5457    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 23  1  0  0  0  0
  4 39  1  0  0  0  0
  5 23  2  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 22  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03279

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FPODSLPQWIIKKI-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$