Mrv1909 03202322262D          

 47 52  0  0  0  0            999 V2000
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03644

> <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(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H29FIN5O10/c1-11-20-19(25(35(2)26(11)41)34-17-7-3-12(32)9-15(17)31)27(42)37(13-4-5-13)30(45)36(20)14-6-8-18(16(33)10-14)46-29-23(40)21(38)22(39)24(47-29)28(43)44/h3,6-10,13,21-24,29,34,38-40H,4-5,33H2,1-2H3,(H,43,44)/t21-,22-,23+,24-,29?/m0/s1

> <INCHI_KEY>
IGXOTSIHRCCVJX-BPFXMCOWSA-N

> <FORMULA>
C30H29FIN5O10

> <MOLECULAR_WEIGHT>
765.49

> <EXACT_MASS>
765.09432

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995021276165535

> <JCHEM_AVERAGE_POLARIZABILITY>
67.5449549915395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-(2-amino-4-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.010066813371917607

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.069984597817713

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.614981471950544

> <JCHEM_PKA_STRONGEST_BASIC>
3.986386558296472

> <JCHEM_POLAR_SURFACE_AREA>
215.42999999999995

> <JCHEM_REFRACTIVITY>
180.21400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <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>
DBMET03644

> <NAME>
Trametinib M4 metabolite

$$$$