Mrv0541 07041312022D          

 19 20  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -5.4349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -6.2195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00942

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCOC1=CC=C(CC2SC(=O)NC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17)

> <INCHI_KEY>
BPSKNLFJDYBECE-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O3S

> <MOLECULAR_WEIGHT>
280.343

> <EXACT_MASS>
280.088163078

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2878481267912332

> <JCHEM_AVERAGE_POLARIZABILITY>
29.353430051705175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.6118851005985679

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.48502847474811

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613021466889741

> <JCHEM_PKA_STRONGEST_BASIC>
9.515652868905896

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
73.8401

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00942

> <NAME>
N-Despyridinyl rosiglitazone

$$$$