Mrv1909 06082215522D          

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   13.7626  -19.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03511

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C(O)=O)C1=NC(=C(S1)C1=NC(N)=NC=C1)C1=C(F)C(NS(=O)(=O)C2=C(F)C=CC=C2F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H18F3N5O4S2/c1-23(2,21(32)33)20-30-17(18(36-20)15-9-10-28-22(27)29-15)11-5-3-8-14(16(11)26)31-37(34,35)19-12(24)6-4-7-13(19)25/h3-10,31H,1-2H3,(H,32,33)(H2,27,28,29)

> <INCHI_KEY>
HYPIMGBMLINCMM-UHFFFAOYSA-N

> <FORMULA>
C23H18F3N5O4S2

> <MOLECULAR_WEIGHT>
549.54

> <EXACT_MASS>
549.075230917

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4088201688419482

> <JCHEM_AVERAGE_POLARIZABILITY>
50.753655006468065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5-(2-aminopyrimidin-4-yl)-4-[3-(2,6-difluorobenzenesulfonamido)-2-fluorophenyl]-1,3-thiazol-2-yl]-2-methylpropanoic acid

> <JCHEM_LOGP>
4.4201334937575405

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.156952237559223

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.270534595215696

> <JCHEM_PKA_STRONGEST_BASIC>
2.815488231281041

> <JCHEM_POLAR_SURFACE_AREA>
148.15999999999997

> <JCHEM_REFRACTIVITY>
129.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hydroxy dabrafenib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03511

> <NAME>
Carboxy-dabrafenib

> <UNII>
K8LO461TMR

$$$$