134018
  -OEChem-10051720433D

 38 39  0     0  0  0  0  0  0999 V2000
   -2.7288    0.9775   -0.3464 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -0.2719    0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    2.0829   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5855    0.2868   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6251   -1.4953    0.4000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    3.1906    0.6741 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746   -0.1375   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   -0.8308   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.3218    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5229   -0.6636   -1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -0.2903    0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.3865    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    0.8910    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   -1.5193    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    0.8428    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -1.5674    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.4368    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -1.1748    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    0.1186   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9640   -2.2271    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    2.1610    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    0.7720   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    0.9394   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -0.7075   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.9042   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909    0.1755    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8055   -1.3824    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1253    0.1094    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835   -0.1510   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -0.4975   -2.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206   -1.7375   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -2.4481    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354    1.7879    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907   -2.5374    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5304   -2.4310   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4924   -3.1632    0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641   -1.9241    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    2.5108   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 38  1  0  0  0  0
  4 22  2  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 13 21  1  0  0  0  0
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 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04854

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)

> <INCHI_KEY>
BQSJTQLCZDPROO-UHFFFAOYSA-N

> <FORMULA>
C16H16N2O3S

> <MOLECULAR_WEIGHT>
316.375

> <EXACT_MASS>
316.088163078

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998815326905703

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88099210925243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.520929441333333

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0782740305720346

> <JCHEM_PKA_STRONGEST_BASIC>
0.3947995915795876

> <JCHEM_POLAR_SURFACE_AREA>
83.21000000000001

> <JCHEM_REFRACTIVITY>
93.92880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$