Mrv1909 03202322192D          

 35 39  0  0  0  0            999 V2000
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   13.8565  -14.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627  -15.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5627  -13.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8565  -12.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1088  -12.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1088  -13.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8565  -11.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2688  -12.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0164  -15.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4703  -12.6870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826  -15.1793    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03643

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(N)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21FIN5O4/c1-11-20-19(21(29(2)22(11)33)28-17-7-3-12(26)9-15(17)25)23(34)31(13-4-5-13)24(35)30(20)14-6-8-18(32)16(27)10-14/h3,6-10,13,28,32H,4-5,27H2,1-2H3

> <INCHI_KEY>
KYXOFPAKDRWYQM-UHFFFAOYSA-N

> <FORMULA>
C24H21FIN5O4

> <MOLECULAR_WEIGHT>
589.366

> <EXACT_MASS>
589.06223

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000582587678357139

> <JCHEM_AVERAGE_POLARIZABILITY>
51.91322092932052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-amino-4-hydroxyphenyl)-3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidine-2,4,7-trione

> <JCHEM_LOGP>
2.812516660333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.613991130395283

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.958538576501615

> <JCHEM_PKA_STRONGEST_BASIC>
3.715301853000662

> <JCHEM_POLAR_SURFACE_AREA>
119.21

> <JCHEM_REFRACTIVITY>
148.2022

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03643

> <NAME>
Trametinib M3 metabolite

> <UNII>
46E54BA8ND

$$$$