619
  Mrv1909 06222223222D          

 38 42  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  3  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
    2.3651   -4.9500    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
    5.2229    2.4749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1 21  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
  3 14  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  2  0  0  0  0
  7 29  2  0  0  0  0
  7 33  1  0  0  0  0
  8 35  1  0  0  0  0
  8 37  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
M  CHG  2   6   1  38  -1
M  END
> <DATABASE_ID>
DBMET03525

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(C4=CN=CC=C4)=[N+]3[O-])=C(C)C=C2)CC1

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

> <INCHI_KEY>
ZKPGYHZKKMMSPD-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>
0.8750498393574859

> <JCHEM_AVERAGE_POLARIZABILITY>
57.469478276947115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-methyl-5-{4-[(4-methylpiperazin-1-yl)methyl]benzamido}phenyl)amino]-6-(pyridin-3-yl)pyrimidin-1-ium-1-olate

> <JCHEM_LOGP>
3.1997886336666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.28646945029005

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.67877984245899

> <JCHEM_PKA_STRONGEST_BASIC>
7.842471271180211

> <JCHEM_POLAR_SURFACE_AREA>
100.33000000000001

> <JCHEM_REFRACTIVITY>
151.39319999999998

> <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>
DBMET03525

> <NAME>
M7 N-oxidation imatinib

$$$$