Mrv0541 11161313142D          

 15 16  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
    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
    5.2224    0.0954    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
    7.2426    3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01300

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(CC2SC(=O)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3S/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-4,8,12H,5H2,(H,11,13,14)

> <INCHI_KEY>
NKOHRVBBQISBSB-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3S

> <MOLECULAR_WEIGHT>
223.248

> <EXACT_MASS>
223.030313849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7122199455206762

> <JCHEM_AVERAGE_POLARIZABILITY>
21.28803287782478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.6437610386666668

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.505582479698047

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613028270959829

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958321410093442

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
56.6334

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01300

> <NAME>
Pioglitazone metabolite M-I

> <UNII>
M8U25244KP

$$$$