619
  Mrv1909 06222223372D          

 38 42  0  0  0  0            999 V2000
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    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
    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
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    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 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
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  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
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  7 33  1  0  0  0  0
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  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
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M  END
> <DATABASE_ID>
DBMET03530

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H29N7O2/c1-20-5-10-24(16-26(20)34-29-31-13-11-25(33-29)23-4-3-12-30-17-23)32-28(38)22-8-6-21(7-9-22)18-36-15-14-35(2)27(37)19-36/h3-13,16-17H,14-15,18-19H2,1-2H3,(H,32,38)(H,31,33,34)

> <INCHI_KEY>
RKNYOADEOUUIAZ-UHFFFAOYSA-N

> <FORMULA>
C29H29N7O2

> <MOLECULAR_WEIGHT>
507.598

> <EXACT_MASS>
507.238273202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09761897642049464

> <JCHEM_AVERAGE_POLARIZABILITY>
55.72372458872829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.4774213586666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.32906359495963

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692135982223304

> <JCHEM_PKA_STRONGEST_BASIC>
6.032479350324618

> <JCHEM_POLAR_SURFACE_AREA>
103.35000000000002

> <JCHEM_REFRACTIVITY>
148.61039999999997

> <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>
DBMET03530

> <NAME>
APG050 imatinib

$$$$