Mrv1909 11111921552D          

 30 34  0  0  0  0            999 V2000
    0.3480    0.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5058    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788    0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.0092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -1.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748   -3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -0.5915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -0.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -0.9745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08278

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(C(=O)N(CCC2CC2)C2=C1C=C(F)C=C2)C1=NS(=O)(=O)C2=C(N1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)

> <INCHI_KEY>
QEMCDXCXSVPAAB-UHFFFAOYSA-N

> <FORMULA>
C21H18FN3O4S

> <MOLECULAR_WEIGHT>
427.449

> <EXACT_MASS>
427.100204974

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56091733436744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-4H-1lambda6,2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.2045862359999995

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.171901589184465

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7884186313552926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.198027680551669

> <JCHEM_POLAR_SURFACE_AREA>
99.07000000000001

> <JCHEM_REFRACTIVITY>
110.59039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-cyclopropylethyl)-3-(1,1-dioxo-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxy-2(1H)-quinolinone

$$$$