Mrv1572010211512032D          

 25 28  0  0  0  0            999 V2000
   -2.8621   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -1.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.7088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -1.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    1.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    2.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311   -2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  5 10  1  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
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  8 22  1  0  0  0  0
 11 23  2  0  0  0  0
  7 24  2  0  0  0  0
 25  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09215

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(OC(=O)N(C2=O)C2=CC=CC=N2)C2=CC=CC=C2S1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3

> <INCHI_KEY>
OEHFRZLKGRKFAS-UHFFFAOYSA-N

> <FORMULA>
C16H11N3O5S

> <MOLECULAR_WEIGHT>
357.34

> <EXACT_MASS>
357.04194164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90424365086637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methyl-5-(pyridin-2-yl)-3-oxa-9λ⁶-thia-5,8-diazatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2(7),10,12-tetraene-4,6,9,9-tetrone

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.225030268

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9241416057971596

> <JCHEM_POLAR_SURFACE_AREA>
96.88

> <JCHEM_REFRACTIVITY>
88.19089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
droxicam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09215

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Droxicam

> <SYNONYMS>
Droxicam

$$$$