5282204
  Mrv0541 02241213002D          

 23 25  0  0  1  0            999 V2000
    8.7386    0.2615    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -0.4024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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 13  1  0  0  0  0
  3 18  1  0  0  0  0
  6 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  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 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06725

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1\C(=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/h2-6,19H,1H3,(H,15,16)/b13-10+

> <INCHI_KEY>
InChIKey=OXROWJKCGCOJDO-JLHYYAGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.76780324833126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
370.98012491

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10ClN3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-6-chloro-3-{hydroxy[(pyridin-2-yl)amino]methylidene}-2-methyl-2H,3H,4H-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.9918676336666667

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
371.819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.625741266925512

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.880115431491201

> <JCHEM_PKA_STRONGEST_BASIC>
4.778119213822019

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
97.02380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-chloro-3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-1$l^{6},5,2-thieno[2,3-e][1$l^{6},2]thiazine-1,1,4-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06725

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lornoxicam

> <SYNONYMS>
Lornoxicamum

> <BRANDS>
Lorcam; Xafon

$$$$