GWB
  Mrv0541 02241213422D          

 21 23  0  0  0  0            999 V2000
    0.2765    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -1.8480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.1980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07864

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(OC#CC2CC2)C2=CC(F)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)

> <INCHI_KEY>
YVJFHKQYMKKIHK-UHFFFAOYSA-N

> <FORMULA>
C17H16FNO2

> <MOLECULAR_WEIGHT>
285.3128

> <EXACT_MASS>
285.116506966

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3123504813406362e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.6756666661179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-cyclopropylethynyl)oxy]-6-fluoro-3-(propan-2-yl)-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.7999000000000014

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.88111066774219

> <JCHEM_PKA_STRONGEST_BASIC>
-1.595531951861764

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
79.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE

$$$$