Mrv1652310211604162D          

 31 35  0  0  0  0            999 V2000
    1.9423   -6.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -5.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -5.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8146   -4.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -4.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -5.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -4.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -3.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -3.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846   -2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13035

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNCC1=CN=CC(=C1C)C1=CC=C2NN=C(C3=NC4=C(F)C=C(F)C=C4N3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26H,3,9H2,1-2H3,(H,28,29)(H,30,31)

> <INCHI_KEY>
MEKASOQEXYKAKM-UHFFFAOYSA-N

> <FORMULA>
C23H20F2N6

> <MOLECULAR_WEIGHT>
418.452

> <EXACT_MASS>
418.171750994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45751170324657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({5-[3-(4,6-difluoro-1H-1,3-benzodiazol-2-yl)-1H-indazol-5-yl]-4-methylpyridin-3-yl}methyl)(ethyl)amine

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.6314066833879073

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.390000466770957

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69318533735385

> <JCHEM_PKA_STRONGEST_BASIC>
9.029088524748131

> <JCHEM_POLAR_SURFACE_AREA>
82.28

> <JCHEM_REFRACTIVITY>
126.16310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({5-[3-(4,6-difluoro-1H-1,3-benzodiazol-2-yl)-1H-indazol-5-yl]-4-methylpyridin-3-yl}methyl)(ethyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13035

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AG-24322

$$$$