Mrv0541 07041311582D          

 24 26  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162    3.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.0580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
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 13 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  4  0  0  0
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 18  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00755

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(C(O)=NC2=NC=C(CO)S2)=C(O)C2=CC=CC=C2S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)

> <INCHI_KEY>
LOOSAJMIEADILV-UHFFFAOYSA-N

> <FORMULA>
C14H13N3O5S2

> <MOLECULAR_WEIGHT>
367.4

> <EXACT_MASS>
367.029661921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9245308268328142

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43652372795904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboximidic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.0472668743333333

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.533859623461213

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7342763337777223

> <JCHEM_PKA_STRONGEST_BASIC>
0.3020153661143121

> <JCHEM_POLAR_SURFACE_AREA>
123.32

> <JCHEM_REFRACTIVITY>
90.92369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00755

> <NAME>
5'-hydroxymethyl meloxicam

> <UNII>
H7NJ09217D

$$$$