Mrv1909 04202019542D          

 27 29  0  0  0  0            999 V2000
    3.4957    1.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    2.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    1.6534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.8213    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   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.4157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -2.8908    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.4157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    1.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0133    0.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03103

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CONC(=O)C1=C(NC2=C(Cl)C=C(Br)C=C2)C(F)=C2N=CNC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11BrClFN4O4/c17-7-1-2-10(9(18)3-7)22-14-8(16(26)23-27-5-12(24)25)4-11-15(13(14)19)21-6-20-11/h1-4,6,22H,5H2,(H,20,21)(H,23,26)(H,24,25)

> <INCHI_KEY>
XVIMSMBERLICDM-UHFFFAOYSA-N

> <FORMULA>
C16H11BrClFN4O4

> <MOLECULAR_WEIGHT>
457.64

> <EXACT_MASS>
455.963624

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9724848781518254

> <JCHEM_AVERAGE_POLARIZABILITY>
38.481487491481495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[({5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1H-1,3-benzodiazol-6-yl}formamido)oxy]acetic acid

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.088021012687929

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.264202277818834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.144859563460269

> <JCHEM_PKA_STRONGEST_BASIC>
5.460359522559494

> <JCHEM_POLAR_SURFACE_AREA>
116.34

> <JCHEM_REFRACTIVITY>
97.50860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-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>
DBMET03103

> <NAME>
M11 (N-demethylated carboxylic acid selumetinib metabolite)

> <UNII>
6HN5V887FC

$$$$