Mrv1909 06222223102D          

 38 42  0  0  0  0            999 V2000
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9631   11.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0025    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
  -15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0025    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0025    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    9.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    9.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5749    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
  -11.4315    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -13.5749    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
  -12.1460    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   11.1375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9024   11.7695    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  3  1  0  0  0  0
 13 11  2  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 20  1  0  0  0  0
 23  8  2  0  0  0  0
 23  9  1  0  0  0  0
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 27 21  2  0  0  0  0
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 32 25  1  0  0  0  0
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 33 26  2  0  0  0  0
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 36 16  1  0  0  0  0
 36 17  1  0  0  0  0
 37 28  2  0  0  0  0
 38 36  1  0  0  0  0
M  CHG  4  30  -1  31   1  36   1  38  -1
M  RAD  1  12   2
M  END
> <DATABASE_ID>
DBMET00027

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC2=[NH+]C=CC(=N2)C2=C[N-][CH]C=C2)C=C(NC(=O)C2=CC=C(CN3CC[N+](C)([O-])CC3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N7O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-35-14-16-36(2,38)17-15-35/h3-13,18-19H,14-17,20H2,1-2H3,(H3,30,31,32,33,34,37)

> <INCHI_KEY>
XCNZJTPSXKIWMO-UHFFFAOYSA-N

> <FORMULA>
C29H32N7O2

> <MOLECULAR_WEIGHT>
510.622

> <EXACT_MASS>
510.261748298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.9831154804866986

> <JCHEM_AVERAGE_POLARIZABILITY>
56.68047228811733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{2-[(2-methyl-5-{4-[(4-methyl-4-oxidopiperazin-4-ium-1-yl)methyl]benzamido}phenyl)amino]pyrimidin-1-ium-4-yl}-1,2-dihydropyridin-1-id-2-yl

> <JCHEM_LOGP>
3.2780668843333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.329098363855557

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70172390518109

> <JCHEM_PKA_STRONGEST_BASIC>
8.56463318747536

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
153.87309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00027

> <NAME>
Piperidine N-oxide imatinib

$$$$