Mrv1652310201623232D          

 33 36  0  0  0  0            999 V2000
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12114

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC2CCN(CC2)C(=O)C=C)C=C2C(NC3=CC=C(Cl)C(Cl)=C3F)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)

> <INCHI_KEY>
LPFWVDIFUFFKJU-UHFFFAOYSA-N

> <FORMULA>
C23H21Cl2FN4O3

> <MOLECULAR_WEIGHT>
491.34

> <EXACT_MASS>
490.0974741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58869868940678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-({4-[(3,4-dichloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]prop-2-en-1-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.504888073000001

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.994962672261288

> <JCHEM_PKA_STRONGEST_BASIC>
4.489250787810876

> <JCHEM_POLAR_SURFACE_AREA>
76.58000000000001

> <JCHEM_REFRACTIVITY>
124.7226

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-({4-[(3,4-dichloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12114

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Poziotinib

> <SYNONYMS>
Poziotinib

$$$$