Mrv1909 04202019412D          

 26 28  0  0  0  0            999 V2000
    3.4958    1.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    1.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.4958    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
  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
M  END
> <DATABASE_ID>
DBMET03102

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrClFN4O3/c17-8-1-2-11(10(18)5-8)22-14-9(16(25)23-26-4-3-24)6-12-15(13(14)19)21-7-20-12/h1-2,5-7,22,24H,3-4H2,(H,20,21)(H,23,25)

> <INCHI_KEY>
UBEOBEUUUKHITB-UHFFFAOYSA-N

> <FORMULA>
C16H13BrClFN4O3

> <MOLECULAR_WEIGHT>
443.66

> <EXACT_MASS>
441.984359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.027342710251938282

> <JCHEM_AVERAGE_POLARIZABILITY>
38.47704574265566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1H-1,3-benzodiazole-6-carboxamide

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.05024629

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.672143310357285

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.247819700347959

> <JCHEM_PKA_STRONGEST_BASIC>
5.458050829392325

> <JCHEM_POLAR_SURFACE_AREA>
99.27

> <JCHEM_REFRACTIVITY>
97.71630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-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>
DBMET03102

> <NAME>
M8 (N-desmethyl selumetinib)

> <UNII>
9DUG71QQM6

$$$$