Mrv0541 11161313352D          

 26 28  0  0  0  0            999 V2000
    6.6906    2.6472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    4.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631    3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231    3.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01301

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CN=C(C=C1)C(O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,16-17,22H,2,9,11H2,1H3,(H,21,23,24)

> <INCHI_KEY>
RMTFRGFLVHAYCI-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O4S

> <MOLECULAR_WEIGHT>
372.438

> <EXACT_MASS>
372.114377828

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6993033634856513

> <JCHEM_AVERAGE_POLARIZABILITY>
39.255536484069395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.7250234528992423

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.026069494786526

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.623887130503942

> <JCHEM_PKA_STRONGEST_BASIC>
4.983536046297471

> <JCHEM_POLAR_SURFACE_AREA>
88.52000000000001

> <JCHEM_REFRACTIVITY>
98.72900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01301

> <NAME>
Pioglitazone metabolite M-II

> <UNII>
M77TY40AOT

$$$$