ZD6
  Mrv0541 02241214182D          

 30 33  0  0  0  0            999 V2000
   -3.7412    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    2.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -1.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    0.4369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -2.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -2.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -2.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -3.6881    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -3.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -3.6881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08764

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC=N\C2=N/C2=CC=C(Br)C=C2F)C=C1OCC1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
InChIKey=UHTHHESEBZOYNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82686689856849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
474.106666884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24BrFN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1,4-dihydroquinazolin-4-imine

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.785585456366285

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
475.354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.807559643912905

> <JCHEM_PKA_STRONGEST_BASIC>
9.142914655506287

> <JCHEM_POLAR_SURFACE_AREA>
58.45

> <JCHEM_REFRACTIVITY>
122.44630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1H-quinazolin-4-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE

$$$$