11511120
  -OEChem-09281813203D

 58 61  0     0  0  0  0  0  0999 V2000
    5.9098   -3.3062   -2.2272 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -5.1815    0.0447 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -0.2078    0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    4.5830   -0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366   -1.4334    0.4361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    2.0155    0.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296   -0.3623    0.7308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    3.4664   -0.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    1.2762    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9447   -2.5471   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4419   -2.3724   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2870   -2.6743   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037   -1.2299   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6904   -1.5225    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750   -0.3581    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -0.2995    1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189    0.7935    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    0.7878    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    2.3890   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    1.8247    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.4629    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    3.6591   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    3.1098   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.9522    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    4.0112   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.5821    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    2.5306   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -1.8170   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -2.5702    1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    5.4251    0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -3.0290   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -3.7823    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -4.0116    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910   -3.4326   -2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4692   -1.6820   -2.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9297   -3.3063   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217   -2.1751   -2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3752   -2.6917   -0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9048   -3.6292    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3066   -0.2751   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -1.2087   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9121   -1.7006    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1818   -0.5820    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271    0.6086    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6385   -1.1996    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.6970    0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288    2.7460   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.4598    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821    5.0143   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -0.3856    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7270    2.8240   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9719   -2.4056    2.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1554   -4.5475    2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11963

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$