Mrv0541 02231218082D          

 26 29  0  0  1  0            999 V2000
    5.0556    3.4435    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -2.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -2.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -1.5066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9592   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  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
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05327

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=C(CN2C(=O)C3=CC=CN3[C@@]3(CC(=O)NC3=O)C2=O)C=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1

> <INCHI_KEY>
QCVNMNYRNIMDKV-QGZVFWFLSA-N

> <FORMULA>
C17H11BrFN3O4

> <MOLECULAR_WEIGHT>
420.189

> <EXACT_MASS>
418.991696707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006055283127564471

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01466824986028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7872718989999998

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.940129462012333

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.215227776161763

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9339760147730365

> <JCHEM_POLAR_SURFACE_AREA>
88.48

> <JCHEM_REFRACTIVITY>
90.49790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05327

> <SECONDARY_ACCESSION_NUMBERS>
DB12811

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ranirestat

> <SYNONYMS>
Ranirestat

$$$$