NN2
  Mrv0541 02241213592D          

 30 34  0  0  0  0            999 V2000
    1.5595    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    0.7031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    1.9406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    2.6690    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 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  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
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  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=NC2=CC=CC=C2S(=O)(=O)N1

> <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>
InChIKey=QEMCDXCXSVPAAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.59678685933037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
427.100204974

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18FN3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.3369754353333327

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
427.449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.318392742006361

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.744410841550045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1746653190582848

> <JCHEM_POLAR_SURFACE_AREA>
99.07

> <JCHEM_REFRACTIVITY>
111.02379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE

$$$$