Mrv2304 09152322002D          

 37 42  0  0  0  0            999 V2000
    5.3340    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9051    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -3.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -1.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922   -0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18299

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCN1CCC2=C(C1)C=CC(NC1=NC=C(F)C(=N1)C1=CC(F)=C3N=C(C)N(C4CC4)C3=C1)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H30F2N8/c1-16-31-26-20(28)12-18(13-23(26)37(16)19-5-6-19)25-21(29)14-30-27(34-25)33-24-7-4-17-15-36(11-10-35(2)3)9-8-22(17)32-24/h4,7,12-14,19H,5-6,8-11,15H2,1-3H3,(H,30,32,33,34)

> <INCHI_KEY>
UZUCFTPPULEGQO-UHFFFAOYSA-N

> <FORMULA>
C27H30F2N8

> <MOLECULAR_WEIGHT>
504.59

> <EXACT_MASS>
504.256149324

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.008300655182922

> <JCHEM_AVERAGE_POLARIZABILITY>
54.311301935429114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(1-cyclopropyl-4-fluoro-2-methyl-1H-1,3-benzodiazol-6-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine

> <JCHEM_LOGP>
3.716462386822865

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.535001323574287

> <JCHEM_PKA_STRONGEST_BASIC>
8.750997680162568

> <JCHEM_POLAR_SURFACE_AREA>
75.0

> <JCHEM_REFRACTIVITY>
139.26079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(3-cyclopropyl-7-fluoro-2-methyl-1,3-benzodiazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18299

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
N-(4-(1-cyclopropyl-4-fluoro-2-methyl-1H-benzo(d)imidazol-6-yl)-5-fluoropyrimidin-2-yl)-6-(2-(dimethylamino)ethyl)-5,6,7,8-tetrahydro-l,6-naphthyridin-2-amine

> <SALTS>
SPH-4336

$$$$