Mrv0541 02231217572D          

 22 23  0  0  0  0            999 V2000
    3.1261    1.6146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    3.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    1.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6910    3.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    3.0668    0.0000 C   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
  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
 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
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  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
M  END
> <DATABASE_ID>
DB04854

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04854

> <SECONDARY_ACCESSION_NUMBERS>
DB03786

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Febuxostat

> <SYNONYMS>
2-(3-cyano-4-isobutoxyphenyl)-4-methyl- 1,3-thiazole-5-carboxylic acid; Fébuxostat; Febuxostat; Febuxostatum

> <PRODUCTS>
Adenuric; Auro-febuxostat; Febuxostat; Febuxostat Krka; Febuxostat Mylan; Jamp Febuxostat; Mar-febuxostat; Teva-febuxostat; Uloric

> <INTERNATIONAL_BRANDS>
Atenurix; Barif; Feburic

> <SALTS>
Febuxostat hemihydrate

$$$$