Mrv1718010271711072D          

 23 25  0  0  0  0            999 V2000
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 19 13  1  0  0  0  0
 22  5  1  0  0  0  0
 22 12  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00306

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1\C(=C(/O)NC2=NC=C(O)C=C2)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_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
31.925840643002424

> <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-1lambda6-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>
9.102634053856546

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4423290354183225

> <JCHEM_PKA_STRONGEST_BASIC>
4.7475427955534935

> <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-1lambda6-thieno[2,3-e][1,2]thiazine-1,1,4-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00306

> <NAME>
5'-Hydroxytenoxicam

$$$$