Mrv1909 02082019562D          

 33 35  0  0  0  0            999 V2000
   -1.4034    0.6250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0768    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -0.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034    0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991    0.9582    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -0.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1699   -0.6374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0285    1.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    0.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    0.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671   -1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1712    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    0.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 16  1  0  0  0  0
  7  8  1  0  0  0  0
  5 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 17 19  1  0  0  0  0
  4  5  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  5  1  1  0  0  0  0
 21 22  2  0  0  0  0
 10 11  2  0  0  0  0
 22 23  1  0  0  0  0
 11  6  1  0  0  0  0
 23 24  2  0  0  0  0
  2  3  2  0  0  0  0
 24 25  1  0  0  0  0
  9 12  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  2  6  1  0  0  0  0
 24 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 14  1  0  0  0  0
 28 30  1  0  0  0  0
  6  7  2  0  0  0  0
 28 31  1  0  0  0  0
 12 15  1  0  0  0  0
  1  2  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  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>
ILUPZUOBHCUBKB-UHFFFAOYSA-N

> <FORMULA>
C23H21F3N2O4S

> <MOLECULAR_WEIGHT>
478.484

> <EXACT_MASS>
478.117412475

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993976343593665

> <JCHEM_AVERAGE_POLARIZABILITY>
47.06021323892686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.11085732659765

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7801780486651326

> <JCHEM_PKA_STRONGEST_BASIC>
0.9266636735266052

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
127.05999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07215

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GW-590735

$$$$