Mrv1909 03012319562D          

 33 37  0  0  0  0            999 V2000
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    3.9129   -2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   -3.9696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4228   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1928    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.0183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8913    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1768   -0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 27 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17568

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC(=O)C2=CSC3=C(N)N=CN=C23)C2=CC=NC(NC3=CC=CC(Cl)=C3F)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)

> <INCHI_KEY>
KVCQTKNUUQOELD-UHFFFAOYSA-N

> <FORMULA>
C23H16ClFN6OS

> <MOLECULAR_WEIGHT>
478.93

> <EXACT_MASS>
478.0778862

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9994999957857902

> <JCHEM_AVERAGE_POLARIZABILITY>
47.835866374136586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
5.235382596666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.929737284655864

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.109149742301472

> <JCHEM_PKA_STRONGEST_BASIC>
4.692504515512336

> <JCHEM_POLAR_SURFACE_AREA>
105.82000000000001

> <JCHEM_REFRACTIVITY>
129.39319999999998

> <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>
DB17568

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Belvarafenib

> <SYNONYMS>
4-amino-n-(1-((3-chloro-2-fluorophenyl)amino)-6-methylisoquinolin-5-yl)thieno(3,2-d)pyrimidine-7-carboxamide; Belvarafenib; Thieno(3,2-d)pyrimidine-7-carboxamide, 4-amino-n-(1-((3-chloro-2-fluorophenyl)amino)-6-methyl-5-isoquinolinyl)-

$$$$