Mrv0541 11161313412D          

 27 29  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   -1.1420    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
    0.9355   -4.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.8547    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
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01305

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O5S/c22-17(23)10-13-1-4-14(20-11-13)7-8-26-15-5-2-12(3-6-15)9-16-18(24)21-19(25)27-16/h1-6,11,16H,7-10H2,(H,22,23)(H,21,24,25)

> <INCHI_KEY>
OIQJTMMAMWFMQR-UHFFFAOYSA-N

> <FORMULA>
C19H18N2O5S

> <MOLECULAR_WEIGHT>
386.422

> <EXACT_MASS>
386.093642386

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6967679196359002

> <JCHEM_AVERAGE_POLARIZABILITY>
39.2183154599754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)pyridin-3-yl]acetic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
0.9550633096148098

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.626778549148122

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6055549001689116

> <JCHEM_PKA_STRONGEST_BASIC>
5.089964130635708

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
99.0562

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01305

> <NAME>
Pioglitazone metabolite M-V

> <UNII>
RK29UX2P6A

$$$$