Mrv1909 03112015452D          

 36 40  0  0  0  0            999 V2000
    3.3232    0.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    2.6539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    2.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -1.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    1.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -2.2216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3696   -2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    1.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227   -2.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
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 27 20  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 18  1  0  0  0  0
 30 16  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 14  1  0  0  0  0
 33 30  1  0  0  0  0
 12 34  2  0  0  0  0
 35 11  2  0  0  0  0
 36 35  1  0  0  0  0
  8 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00025

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(NC2=NC(=CC=N2)C2=CC=CN=C2)C=C(NC(=O)C2=CC=C(CN3CCNCC3)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)

> <INCHI_KEY>
BQQYXPHRXIZMDM-UHFFFAOYSA-N

> <FORMULA>
C28H29N7O

> <MOLECULAR_WEIGHT>
479.5762

> <EXACT_MASS>
479.243358585

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967645716395173

> <JCHEM_AVERAGE_POLARIZABILITY>
53.392003000431345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.994625117666667

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.329124110790907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692183031546337

> <JCHEM_PKA_STRONGEST_BASIC>
9.226368882441829

> <JCHEM_POLAR_SURFACE_AREA>
95.07000000000001

> <JCHEM_REFRACTIVITY>
143.63459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-[(4-acetamidophenyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00025

> <NAME>
N-Desmethylimatinib

> <CAS_NUMBER>
404844-02-6

> <UNII>
6GOH0N63QD

$$$$