137455755
  -OEChem-11232217213D

 53 56  0     1  0  0  0  0  0999 V2000
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   -5.0949   -1.3453   -0.5720 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -1.1420   -1.8311 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.0502   -0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936    2.5484   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8483   -3.7906    0.3605 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4507    4.2566    0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.5981   -0.2591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    2.8490    0.3946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.1073   -0.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1864   -1.3460    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -2.3163   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -2.6638    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -3.6046   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -5.0504    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    1.0926   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    0.9026   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.3396   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    1.9674   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    3.2314    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    3.3935    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    1.8440    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    4.0098    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -0.0214    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    2.9886   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -0.8953   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.2382    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.5097   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -0.3764    2.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -1.2503    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -2.4059   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017   -3.1588   -1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.9711    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -2.1845   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -2.3899   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6980   -2.6024    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3324   -2.8098    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -4.4451   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -3.5838    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102   -5.2149    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374   -5.0739    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987   -5.8965    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -0.0756   -0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    4.3628    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    0.1732   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    4.8397    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868    3.1051   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1959    2.2492   -2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    3.9555   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266    0.9035    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634   -0.1769    3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -1.7219    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -3.8265   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
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  5 25  1  0  0  0  0
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 31 32  3  0  0  0  0
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M  END
> <DATABASE_ID>
DB17170

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RIHUDRGMCALEAK-HXUWFJFHSA-N/SDF?record_type=3d

> <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

$$$$