Mrv0541 06191310522D          

 23 25  0  0  0  0            999 V2000
    9.8726   -2.1172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678   -3.6061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2852   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601   -1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726   -4.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -3.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582   -2.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437   -4.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -5.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5872   -2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5872   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8726   -3.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678   -2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437   -2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4437   -3.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8493   -2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7293   -5.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -5.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0147   -6.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -5.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  5 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022053

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1\C(=C(/O)NC2=CC=C(O)C=N2)C(=O)C2=C(C=CS2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O5S2/c1-16-10(13(19)15-9-3-2-7(17)6-14-9)11(18)12-8(4-5-22-12)23(16,20)21/h2-6,17,19H,1H3,(H,14,15)/b13-10-

> <INCHI_KEY>
INPPRTDYEGRTIU-RAXLEYEMSA-N

> <FORMULA>
C13H11N3O5S2

> <MOLECULAR_WEIGHT>
353.374

> <EXACT_MASS>
353.014011857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.925840643002434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-{hydroxy[(5-hydroxypyridin-2-yl)amino]methylidene}-2-methyl-2H,3H,4H-1λ⁶-thieno[2,3-e][1,2]thiazine-1,1,4-trione

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.918261664

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.094716342362403

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.106505789045374

> <JCHEM_PKA_STRONGEST_BASIC>
4.745380676474475

> <JCHEM_POLAR_SURFACE_AREA>
119.83

> <JCHEM_REFRACTIVITY>
95.04

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-{hydroxy[(5-hydroxypyridin-2-yl)amino]methylidene}-2-methyl-1λ⁶-thieno[2,3-e][1,2]thiazine-1,1,4-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-Hydroxytenoxicam

$$$$