SR2
  Mrv0541 02241214102D          

 27 29  0  0  0  0            999 V2000
   -4.4305   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -1.3899    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -1.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -1.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437   -0.5649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -0.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08564

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C\C=C\C(=O)NC1=CC=C2N=CN=C(NC3=CC(Br)=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+

> <INCHI_KEY>
ZCIXBBSRVLSRJQ-QPJJXVBHSA-N

> <FORMULA>
C20H20BrN5O

> <MOLECULAR_WEIGHT>
426.31

> <EXACT_MASS>
425.085122934

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9860597805670233

> <JCHEM_AVERAGE_POLARIZABILITY>
42.293447158834695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.036812215666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.946523865241314

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.356229480532766

> <JCHEM_PKA_STRONGEST_BASIC>
8.80616777670588

> <JCHEM_POLAR_SURFACE_AREA>
70.14999999999999

> <JCHEM_REFRACTIVITY>
113.90869999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08564

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

$$$$