Mrv0541 04191212132D          

 23 25  0  0  0  0            999 V2000
   -3.4179    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.4714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    3.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   -1.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -1.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  2  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00554

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Piroxicam

> <SYNONYMS>
AK1015

> <BRANDS>
Akten; Apo-Piroxicam; Artroxicam; Baxo; Bruxicam; Caliment; Erazon; Feldene; Flogobene; Geldene; Improntal; Larapam; Pipoxicam; Pirkam; Piroflex; piroxicam usp; Reudene; Riacen; Roxicam; Roxiden; Sasulen; Solocalm; Zunden

> <CHEMICAL_FORMULA>
C15H13N3O4S

> <MOLECULAR_WEIGHT>
331.346

> <EXACT_MASS>
331.062676609

> <IUPAC_NAME>
4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1$l^{6},2-benzothiazine-3-carboxamide

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)

> <INCHI_KEY>
InChIKey=QYSPLQLAKJAUJT-UHFFFAOYSA-N

> <SMILES>
CN1C(C(=O)NC2=NC=CC=C2)=C(O)C2=C(C=CC=C2)S1(=O)=O

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
11.73

> <ALOGPS_LOGP>
2.2

> <JCHEM_LOGP>
0.6

> <ALOGPS_LOGS>
-3.4

> <JCHEM_POLARIZABILITY>
32.27

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
87.04

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

$$$$