Mrv1909 12311917082D          

 23 25  0  0  0  0            999 V2000
   -1.0266   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    0.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668   -0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1559    0.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    1.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4382   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 16  2  1  0  0  0  0
  5  3  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  0  0  0  0
 15  4  1  0  0  0  0
  9  5  1  0  0  0  0
 14  5  2  0  0  0  0
  7  6  2  0  0  0  0
 18  6  1  0  0  0  0
 17  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22  1  2  0  0  0  0
 23  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08942

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)

> <INCHI_KEY>
YYUAYBYLJSNDCX-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O5S

> <MOLECULAR_WEIGHT>
335.335

> <EXACT_MASS>
335.057591231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0139605858729315

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37672360453193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboxamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
0.7702420186666668

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.782207816455848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.359632535325906

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7081395142581024

> <JCHEM_POLAR_SURFACE_AREA>
112.73999999999998

> <JCHEM_REFRACTIVITY>
85.7921

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
agmatine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08942

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Isoxicam

> <SYNONYMS>
Isoxicam; Isoxicamo; Isoxicamum

> <INTERNATIONAL_BRANDS>
Maxicam

$$$$