1205
  Mrv0541 02231215192D          

 22 24  0  0  0  0            999 V2000
    1.6500    0.4818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4456   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -0.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    1.1943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351   -1.5711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9280   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2633   -1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669   -1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
 15 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01205

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C2CN(C)C(=O)C3=C(C=CC(F)=C3)N2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3

> <INCHI_KEY>
InChIKey=OFBIFZUFASYYRE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.969481645321714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
303.101919534

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14FN3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 12-fluoro-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.3279000000000002

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MASS>
303.2884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.265186773384684

> <JCHEM_POLAR_SURFACE_AREA>
64.43

> <JCHEM_REFRACTIVITY>
87.92859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flumazenil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01205

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flumazenil

> <SYNONYMS>
Flumazenilo; Flumazenilum; Flumazepil

> <BRANDS>
Anexate; Lanexat; Mazicon; Romazicon

$$$$