Mrv1718003271814002D          

 29 32  0  0  0  0            999 V2000
    1.4562    3.4434    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851   -1.5264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.9684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542   -0.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -2.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -3.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -2.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -1.5065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6402   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946   -1.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -3.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07450

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C[C@@]2(C1=O)C(=O)N(CC1=C(F)C=C(Br)C=C1)C(=O)C1=C2C=C(F)C=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>
BMHZAHGTGIZZCT-LJQANCHMSA-N

> <FORMULA>
C19H11BrF2N2O4

> <MOLECULAR_WEIGHT>
449.202

> <EXACT_MASS>
447.987025907

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.58121148234144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.80616433491214

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.32734032575613

> <JCHEM_PKA_STRONGEST_BASIC>
-6.171055006990612

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
96.7346

> <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>
(R)-minalrestat

$$$$