BFI
  Mrv0541 02241213262D          

 28 31  0  0  0  0            999 V2000
    0.2695    2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612    1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2459    3.1984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978   -0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    2.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    1.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -0.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -0.2554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237   -1.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -2.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390   -2.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -2.6660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -3.3139    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    2.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  1  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07450

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C2C(=O)N(CC3=CC=C(Br)C=C3F)C(=O)[C@]3(CC(=O)NC3=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=BMHZAHGTGIZZCT-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95353380851556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
447.987025907

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H11BrF2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.4959255863333327

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
449.202

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.806164306432766

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.42734035424235

> <JCHEM_PKA_STRONGEST_BASIC>
-6.171055006991495

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
96.73460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07450

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2[4-BROMO-2-FLUOROPHENYL)METHYL]-6-FLUOROSPIRO[ISOQUINOLINE-4-(1H),3'-PYRROLIDINE]-1,2',3,5'(2H)-TETRONE

$$$$