Mrv1572010161518162D          

 27 30  0  0  0  0            999 V2000
   -1.4083    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -0.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    0.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -0.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2289    1.0296    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09199

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(COC2=CC=C3C=C(CC4SC(=O)NC4=O)C=CC3=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)

> <INCHI_KEY>
PKWDZWYVIHVNKS-UHFFFAOYSA-N

> <FORMULA>
C21H16FNO3S

> <MOLECULAR_WEIGHT>
381.42

> <EXACT_MASS>
381.083492716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92619438299258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({6-[(2-fluorophenyl)methoxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.646306905

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.572426280527928

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613586391133686

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8669463286778285

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
102.39489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
netoglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Netoglitazone

> <SYNONYMS>
Netoglitazone

$$$$