Mrv1572010161518212D          

 23 25  0  0  0  0            999 V2000
    2.1658    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1623    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -0.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    1.2829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698    0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -0.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  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
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09201

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(COC2=CC=C(CC3SC(=O)NC3=O)C=C2)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)

> <INCHI_KEY>
YZFWTZACSRHJQD-UHFFFAOYSA-N

> <FORMULA>
C18H23NO3S

> <MOLECULAR_WEIGHT>
333.45

> <EXACT_MASS>
333.139864779

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35825690641037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4-[(1-methylcyclohexyl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.281939212999999

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.671911674467246

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613586421327052

> <JCHEM_PKA_STRONGEST_BASIC>
-4.842983524126304

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
91.25879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ciglitazone

> <SYNONYMS>
ciglitazona; Ciglitazone

$$$$