A55
  Mrv0541 02241213212D          

 24 26  0  0  0  0            999 V2000
   -2.0358    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    2.1650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    0.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3213   -0.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -0.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -1.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    0.5150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 24  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  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
M  END
> <DATABASE_ID>
DB07318

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCNC(=O)C2=COC=C2)NC2=C(F)C=CC(F)=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1

> <INCHI_KEY>
BOAUWUUBSXECNL-LLVKDONJSA-N

> <FORMULA>
C15H14F2N4O2

> <MOLECULAR_WEIGHT>
320.2941

> <EXACT_MASS>
320.108482122

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.11045274399067015

> <JCHEM_AVERAGE_POLARIZABILITY>
29.979226836048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.3165113570000004

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.043287797432155

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.1467895817597

> <JCHEM_PKA_STRONGEST_BASIC>
6.097149923701663

> <JCHEM_POLAR_SURFACE_AREA>
92.65

> <JCHEM_REFRACTIVITY>
80.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE

$$$$