735
  Mrv0541 02241213172D          

 33 35  0  0  0  0            999 V2000
    6.1193   21.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193   20.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   19.7475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068   18.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318   18.9629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867   19.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   20.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844   19.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   20.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5275   21.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6990   21.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4836   22.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   22.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420   23.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   24.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   24.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0484   24.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525   25.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874   25.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589   26.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028   25.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2574   23.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   22.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   18.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   17.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0725   16.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   16.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   17.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4013   18.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   16.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   15.6257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   16.7780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   15.8082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 30 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07215

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(SC(=N1)C1=CC=C(C=C1)C(F)(F)F)C(=O)NCC1=CC=C(OC(C)(C)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)

> <INCHI_KEY>
InChIKey=ILUPZUOBHCUBKB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.07530866119021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
478.117412475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21F3N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.919098564666667

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MASS>
478.484

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.110857326597621

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.780178005682058

> <JCHEM_PKA_STRONGEST_BASIC>
0.9266344850123853

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
127.06000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-{4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}formamido)methyl]phenoxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID

$$$$