Mrv1909 06222223092D          

 38 42  0  0  0  0            999 V2000
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0025    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 12 11  2  0  0  0  0
 13  3  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  5  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  2  0  0  0  0
 23  9  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  2  0  0  0  0
 25 10  1  0  0  0  0
 25 18  2  0  0  0  0
 26 11  1  0  0  0  0
 26 24  1  0  0  0  0
 27 18  1  0  0  0  0
 27 21  2  0  0  0  0
 28 23  1  0  0  0  0
 30 12  1  0  0  0  0
 30 29  2  0  0  0  0
 31 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 26  2  0  0  0  0
 32 29  1  0  0  0  0
 33 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34  2  1  0  0  0  0
 34 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
 35 19  1  0  0  0  0
 36 13  2  0  0  0  0
 36 20  1  0  0  0  0
 37 28  2  0  0  0  0
 38 36  1  0  0  0  0
M  CHG  2  36   1  38  -1
M  END
> <DATABASE_ID>
DBMET00028

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=C[N+]([O-])=CC=C3)=C(C)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N7O2/c1-21-5-10-25(18-27(21)33-29-30-12-11-26(32-29)24-4-3-13-36(38)20-24)31-28(37)23-8-6-22(7-9-23)19-35-16-14-34(2)15-17-35/h3-13,18,20H,14-17,19H2,1-2H3,(H,31,37)(H,30,32,33)

> <INCHI_KEY>
QEQWNPDNPZKKNH-UHFFFAOYSA-N

> <FORMULA>
C29H31N7O2

> <MOLECULAR_WEIGHT>
509.614

> <EXACT_MASS>
509.253923266

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8743656785048946

> <JCHEM_AVERAGE_POLARIZABILITY>
56.53923479930582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-4-yl}pyridin-1-ium-1-olate

> <JCHEM_LOGP>
3.1175161273333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.329083940375313

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.63904368236499

> <JCHEM_PKA_STRONGEST_BASIC>
7.8424269847192845

> <JCHEM_POLAR_SURFACE_AREA>
100.33000000000001

> <JCHEM_REFRACTIVITY>
152.24159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <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>
DBMET00028

> <NAME>
Pyridine N-oxide imatinib

$$$$