Mrv1909 03202322092D          

 34 38  0  0  0  0            999 V2000
   13.9519  -14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519  -14.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6629  -15.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3739  -14.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3739  -14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6629  -13.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6629  -12.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519  -12.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991  -12.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991  -13.6109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519  -11.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3739  -12.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881  -12.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6629  -16.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1267  -15.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1267  -13.6109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8378  -14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8378  -14.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5905  -15.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3015  -14.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3015  -14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5905  -13.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5905  -12.7744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0126  -15.2838    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991  -15.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881  -14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7771  -13.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660  -14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660  -14.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7771  -15.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4881  -14.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132  -13.6109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3701  -10.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5336  -10.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  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
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
  2 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 11  1  0  0  0  0
 11 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03641

> <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)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21FIN5O3/c1-12-20-19(21(29(2)22(12)32)28-18-9-6-13(26)10-17(18)25)23(33)31(15-7-8-15)24(34)30(20)16-5-3-4-14(27)11-16/h3-6,9-11,15,28H,7-8,27H2,1-2H3

> <INCHI_KEY>
JHOKCEWWVHBOFH-UHFFFAOYSA-N

> <FORMULA>
C24H21FIN5O3

> <MOLECULAR_WEIGHT>
573.367

> <EXACT_MASS>
573.06731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004168449291563732

> <JCHEM_AVERAGE_POLARIZABILITY>
50.9458302893711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-aminophenyl)-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>
3.1160819819999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612221351801358

> <JCHEM_PKA_STRONGEST_BASIC>
3.622693419429275

> <JCHEM_POLAR_SURFACE_AREA>
98.97999999999999

> <JCHEM_REFRACTIVITY>
146.22129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03641

> <NAME>
Trametinib M1 metabolite

> <CAS_NUMBER>
871701-87-0

> <UNII>
5WO96J6LES

$$$$