Mrv1718009281813202D          

 33 36  0  0  0  0            999 V2000
    1.0284    2.6929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.8514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  2  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11963

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(NC(=O)\C=C\CN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+

> <INCHI_KEY>
LVXJQMNHJWSHET-AATRIKPKSA-N

> <FORMULA>
C24H25ClFN5O2

> <MOLECULAR_WEIGHT>
469.939

> <EXACT_MASS>
469.168080981

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06077188194706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.707501069000001

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.115669109915906

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.499619329291487

> <JCHEM_PKA_STRONGEST_BASIC>
8.552490803633487

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
129.91230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dacomitinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11963

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dacomitinib

> <SYNONYMS>
Dacomitinib; Dacomitinib anhydrous; Dacomitinibum

> <PRODUCTS>
Vizimpro

> <SALTS>
Dacomitinib monohydrate

$$$$