Mrv1909 01132020142D          

 27 29  0  0  0  0            999 V2000
    3.4959    1.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    2.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363    1.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.4090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -0.4159    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -1.6536    0.0000 C   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   -2.8911    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.4159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    1.9053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651    2.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    0.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    2.0661    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 27  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 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11689

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

> <INCHI_KEY>
CYOHGALHFOKKQC-UHFFFAOYSA-N

> <FORMULA>
C17H15BrClFN4O3

> <MOLECULAR_WEIGHT>
457.68

> <EXACT_MASS>
456.000009

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01116567330760431

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61258025640025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.273922355666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.583831901679526

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261393988051967

> <JCHEM_PKA_STRONGEST_BASIC>
5.073792223098743

> <JCHEM_POLAR_SURFACE_AREA>
88.41000000000001

> <JCHEM_REFRACTIVITY>
102.61300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11689

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Selumetinib

> <SYNONYMS>
Selumetinib; Sélumétinib; Selumetinibum

> <PRODUCTS>
Koselugo

> <SALTS>
Selumetinib sulfate

$$$$