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
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 15 13  2  0  0  0  0
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  8 19  1  0  0  0  0
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  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00554

> <DATABASE_NAME>
drugbank

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

> <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>
QYSPLQLAKJAUJT-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O4S

> <MOLECULAR_WEIGHT>
331.346

> <EXACT_MASS>
331.062676609

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954827888485249

> <JCHEM_AVERAGE_POLARIZABILITY>
32.27132005648817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-methyl-1,1-dioxo-N-(pyridin-2-yl)-2H-1lambda6,2-benzothiazine-3-carboxamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
0.5998838320211013

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.734046266182963

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.760423459469113

> <JCHEM_PKA_STRONGEST_BASIC>
3.792497901770875

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
87.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00554

> <SECONDARY_ACCESSION_NUMBERS>
APRD01187

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Piroxicam

> <SYNONYMS>
4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid; Piroxicam; Piroxicam betadex; Piroxicamum; Pyroxycam

> <PRODUCTS>
Alti-piroxicam-cap 10mg; Alti-piroxicam-cap 20mg; Apo Piroxicam Cap 10mg; Apo Piroxicam Cap 20mg; Dom-piroxicam; Feldene; Feldene Cap 10mg; Feldene Cap 20mg; Feldene Sup 10mg; Feldene Sup 20mg; Fexicam; Gen-piroxicam - Cap 20mg; Gen-piroxicam-cap 10mg; Nu-pirox Cap 10mg; Nu-pirox Cap 20mg; PMS-piroxicam; PMS-piroxicam Suppositories -20mg; PMS-piroxicam Suppositories-10mg; Penta-piroxicam Capsules; Piroxicam; Piroxicam Capsules 10mg; Piroxicam Capsules 20mg; Pro-piroxicam Cap 10mg; Pro-piroxicam Cap 20mg; Rho-piroxicam - 10mg Cap; Rho-piroxicam - Cap 20mg; Teva-piroxicam; Therafeldamine

> <INTERNATIONAL_BRANDS>
Bruxicam; Dolonex; Erazon; Geldène; Improntal; Roxam; Roxiden; Sasulen; Solocalm; Trast

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