Mrv1909 01132020142D          

 32 33  0  0  0  0            999 V2000
    7.4900   -0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065    2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    2.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.9677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    3.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.1021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2597   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -1.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465   -2.5776    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -0.1021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    1.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    2.2194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421    3.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904    0.8838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002048

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H15BrClFN4O3.H2O4S/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;1-5(2,3)4/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26);(H2,1,2,3,4)

> <INCHI_KEY>
GRKFGZYYYYISDX-UHFFFAOYSA-N

> <FORMULA>
C17H17BrClFN4O7S

> <MOLECULAR_WEIGHT>
555.76

> <EXACT_MASS>
553.967389

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <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>
0

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

> <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>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002048

> <NAME>
Selumetinib sulfate

> <DRUG_DRUGBANK_ID>
DB11689

> <DRUG_NAME>
Selumetinib

> <CAS_NUMBER>
943332-08-9

> <UNII>
807ME4B7IJ

$$$$