HBQ
  Mrv0541 02241213422D          

 21 22  0  0  0  0            999 V2000
   -2.5692    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.2247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1402    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    1.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -0.1878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547   -0.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    1.4622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    1.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692   -1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 17  1  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  1  0  0  0
  2 16  1  0  0  0  0
  2 21  1  6  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  2  0  0  0  0
 11 19  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07884

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC)N(C(=O)OC(C)C)C2=CC(F)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=KELNNWMENBUHNS-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.605664921128028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
280.122320625

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17FN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-2-ethyl-7-fluoro-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.640724331

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
280.2948

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.280248084938755

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3407518067738518

> <JCHEM_POLAR_SURFACE_AREA>
58.64000000000001

> <JCHEM_REFRACTIVITY>
72.36609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl (2S)-2-ethyl-7-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE

$$$$