619
  Mrv1909 06222223292D          

 32 35  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
    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
    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
    1.6505   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  2  0  0  0  0
  5 22  2  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03526

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H19N5O3/c1-15-4-9-19(27-22(30)16-5-7-17(8-6-16)23(31)32)13-21(15)29-24-26-12-10-20(28-24)18-3-2-11-25-14-18/h2-14H,1H3,(H,27,30)(H,31,32)(H,26,28,29)

> <INCHI_KEY>
KZCFHPROJPFJQE-UHFFFAOYSA-N

> <FORMULA>
C24H19N5O3

> <MOLECULAR_WEIGHT>
425.448

> <EXACT_MASS>
425.148789492

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9972559381476679

> <JCHEM_AVERAGE_POLARIZABILITY>
44.311185446094875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]benzoic acid

> <JCHEM_LOGP>
3.463100223061368

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.692192387197029

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.59475525901811

> <JCHEM_PKA_STRONGEST_BASIC>
4.367342639926893

> <JCHEM_POLAR_SURFACE_AREA>
117.1

> <JCHEM_REFRACTIVITY>
121.59270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <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>
DBMET03526

> <NAME>
M42.2 imatinib

$$$$