Mrv1572004111614362D          

 23 25  0  0  0  0            999 V2000
   -3.1907    0.9214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    1.7464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.2540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    2.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    2.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    1.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -1.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762   -2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -1.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  6 14  1  0  0  0  0
  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06725

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(C(=O)NC2=CC=CC=N2)=C(O)C2=C(C=C(Cl)S2)S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)

> <INCHI_KEY>
WLHQHAUOOXYABV-UHFFFAOYSA-N

> <FORMULA>
C13H10ClN3O4S2

> <MOLECULAR_WEIGHT>
371.81

> <EXACT_MASS>
370.9801259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
33.30016574803945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1λ⁶-thieno[2,3-e][1,2]thiazine-3-carboxamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
0.6380278560117153

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.72911957840586

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.819250344550536

> <JCHEM_PKA_STRONGEST_BASIC>
4.219505785634624

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
87.89810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tenoxicam,1-chloro

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06725

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lornoxicam

> <SYNONYMS>
Chlortenoxicam; Lornoxicam; Lornoxicamum

> <INTERNATIONAL_BRANDS>
Lorcam; Xafon

$$$$