Mrv1909 02112116212D          

 68 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT001290

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.OC1(CN(C1)C(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F)[C@@H]1CCCCN1.OC1(CN(C1)C(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(I)C=C1F)[C@@H]1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1

> <INCHI_KEY>
RESIMIUSNACMNW-BXRWSSRYSA-N

> <FORMULA>
C46H46F6I2N6O8

> <MOLECULAR_WEIGHT>
1178.707

> <EXACT_MASS>
1178.13707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982557262583311

> <JCHEM_AVERAGE_POLARIZABILITY>
44.75445351122282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol)

> <JCHEM_LOGP>
5.035852919333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013990403643236

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.365976430208972

> <JCHEM_PKA_STRONGEST_BASIC>
9.757756959676243

> <JCHEM_POLAR_SURFACE_AREA>
64.60000000000001

> <JCHEM_REFRACTIVITY>
115.84739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001290

> <NAME>
Cobimetinib fumarate

> <DRUG_DRUGBANK_ID>
DB05239

> <DRUG_NAME>
Cobimetinib

> <CAS_NUMBER>
1369665-02-0

> <UNII>
6EXI96H8SV

$$$$