Mrv1909 02092019512D          

 23 25  0  0  0  0            999 V2000
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07662

> <DATABASE_NAME>
drugbank

> <SMILES>
BrC1=CC(NC2=C3C=C(NC(=O)C=C)C=CC3=NC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)

> <INCHI_KEY>
HTUBKQUPEREOGA-UHFFFAOYSA-N

> <FORMULA>
C17H13BrN4O

> <MOLECULAR_WEIGHT>
369.215

> <EXACT_MASS>
368.027273705

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0292597559278842

> <JCHEM_AVERAGE_POLARIZABILITY>
34.86587403630779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.222201843333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.950983546005778

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.421423161962814

> <JCHEM_PKA_STRONGEST_BASIC>
3.9784186240587465

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
94.73370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PD-168393

> <SYNONYMS>
4-[(3-bromophenyl)amino]-6-acrylamidoquinazoline

$$$$