ZES
  Mrv0541 02231215592D          

 26 28  0  0  0  0            999 V2000
   -2.1681   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -0.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.0851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536    1.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -1.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -1.3899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -3.8649    0.0000 Br  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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02132

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1C(=O)N(CC2=C(F)C=C(Br)C=C2)C(=O)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

> <INCHI_KEY>
SXONDGSPUVNZLO-UHFFFAOYSA-N

> <FORMULA>
C17H11BrClFN2O4

> <MOLECULAR_WEIGHT>
441.636

> <EXACT_MASS>
439.957475409

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997414526629008

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5004776809401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl}acetic acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.552645375666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4126523669566535

> <JCHEM_PKA_STRONGEST_BASIC>
-7.433390818808575

> <JCHEM_POLAR_SURFACE_AREA>
77.92

> <JCHEM_REFRACTIVITY>
95.12989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02132

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03287; DB06424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zenarestat

> <SYNONYMS>
Zenarestat

$$$$