Mrv1909 04202018332D          

 23 25  0  0  0  0            999 V2000
   -0.0769    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.4158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.8910    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101   -0.4158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    1.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0134    0.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03099

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=NC2=C(F)C(NC3=C(Cl)C=C(Br)C=C3)=C(C=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10BrClFN3O2/c1-21-6-19-14-11(21)5-8(15(22)23)13(12(14)18)20-10-3-2-7(16)4-9(10)17/h2-6,20H,1H3,(H,22,23)

> <INCHI_KEY>
XAAPQRFIXGDKPZ-UHFFFAOYSA-N

> <FORMULA>
C15H10BrClFN3O2

> <MOLECULAR_WEIGHT>
398.62

> <EXACT_MASS>
396.962895

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9647958766826924

> <JCHEM_AVERAGE_POLARIZABILITY>
33.947997998535385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-1,3-benzodiazole-6-carboxylic acid

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.274196828359163

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.429332864610652

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9183156528938685

> <JCHEM_PKA_STRONGEST_BASIC>
5.564740540504782

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
88.2516

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-bromo-2-chlorophenyl)amino]-7-fluoro-3-methyl-1,3-benzodiazole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03099

> <NAME>
M15 (AZ13326637)

> <UNII>
D67NVR9LE7

$$$$