Mrv1909 11232222212D          

 32 35  0  0  1  0            999 V2000
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17170

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=NC=NC(NC3=CC=CC(C#C)=C3F)=C2C=C1O[C@@H]1CCN(C)CC1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H21F3N4O2/c1-4-14-6-5-7-16(21(14)24)29-22-15-10-19(18(31-3)11-17(15)27-13-28-22)32-20-8-9-30(2)12-23(20,25)26/h1,5-7,10-11,13,20H,8-9,12H2,2-3H3,(H,27,28,29)/t20-/m1/s1

> <INCHI_KEY>
RIHUDRGMCALEAK-HXUWFJFHSA-N

> <FORMULA>
C23H21F3N4O2

> <MOLECULAR_WEIGHT>
442.442

> <EXACT_MASS>
442.161660421

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0079412787499145

> <JCHEM_AVERAGE_POLARIZABILITY>
43.442459414880894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy}-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.105129641666667

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.279372010173153

> <JCHEM_PKA_STRONGEST_BASIC>
5.175787190514995

> <JCHEM_POLAR_SURFACE_AREA>
59.51000000000001

> <JCHEM_REFRACTIVITY>
111.16899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy}-N-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17170

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
WSD-0922

> <SYNONYMS>
(r)-6-((3,3-difluoro-1-methylpiperidin-4-yl)oxy)-n-(3-ethynyl-2-fluorophenyl)-7-methoxyquinazolin-4-amine-

> <SALTS>
(R)-6-((3,3-Difluoro-1-Methylpiperidine-4-Yl)Oxy-N-(3-Ethynyl-2-Fluorophenyl)-7-Methoxyquinazolin-4-Amine Fumerate

$$$$