619
  Mrv1909 06222223382D          

 37 41  0  0  0  0            999 V2000
    5.9375   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    4.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0809    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9375    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  2  0  0  0  0
  7 28  2  0  0  0  0
  7 32  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 11 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03531

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC2=NC=CC(=N2)C2=CN=CC=C2)C=C(NC(=O)C2=CC=C(CN3CCNC(=O)C3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H27N7O2/c1-19-4-9-23(15-25(19)34-28-31-12-10-24(33-28)22-3-2-11-29-16-22)32-27(37)21-7-5-20(6-8-21)17-35-14-13-30-26(36)18-35/h2-12,15-16H,13-14,17-18H2,1H3,(H,30,36)(H,32,37)(H,31,33,34)

> <INCHI_KEY>
PIHXYGAKULHFPS-UHFFFAOYSA-N

> <FORMULA>
C28H27N7O2

> <MOLECULAR_WEIGHT>
493.571

> <EXACT_MASS>
493.222623137

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0715067839342106

> <JCHEM_AVERAGE_POLARIZABILITY>
53.493261824163085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)-4-[(3-oxopiperazin-1-yl)methyl]benzamide

> <JCHEM_LOGP>
3.2537452930000015

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.834045434681354

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65972906768728

> <JCHEM_PKA_STRONGEST_BASIC>
5.885010926676511

> <JCHEM_POLAR_SURFACE_AREA>
112.14000000000001

> <JCHEM_REFRACTIVITY>
143.7137

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[(2-methyl-5-{4-[(1-methyl-1-oxo-1lambda5-piperazin-4-yl)methyl]benzamido}phenyl)amino]pyrimidin-1-ium-4-yl}-1,2-dihydropyridin-1-id-2-yl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03531

> <NAME>
APG049 imatinib

$$$$