11956739
  -OEChem-03042113443D

 39 40  0     0  0  0  0  0  0999 V2000
   -2.9502    0.9901   -0.3163 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341   -0.4074    0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662    1.1153   -0.8056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4700    2.1592   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    0.3766   -0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -1.5052    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    3.0664    0.8402 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420   -0.2888   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -0.9485   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.8525   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -0.4600    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -0.3967    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051   -0.4341    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.7972    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046   -1.6093    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    0.7785    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -1.6279    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.4539    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -1.1535    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456    0.1558   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2553   -2.1928    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    2.0505    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    0.8411   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093   -0.7707   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661   -2.0305   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -0.3600   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -1.9299   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -0.6705   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    0.0277    1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3409    0.0119    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -1.5173    0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2459    1.5212   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -2.5482    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    1.7318    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.5853    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132   -2.3587   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -3.1467    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9600   -1.8997    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201    2.6091   -1.0419 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  8  1  0  0  0  0
  3 32  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
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 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 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  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>
DBMET03280

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$