Mrv1652310211601352D          

 34 37  0  0  0  0            999 V2000
    4.8104   -5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -4.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -3.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -4.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -5.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538   -8.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9538   -8.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212   -9.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663  -10.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5413  -10.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864   -9.3487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -3.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8268   -0.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068   -1.3664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1368    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    2.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4355    2.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1066    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409    3.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258    4.1766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083    3.0242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    3.9940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 11 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 21 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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12682

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=C(\C=C\C2=NC(COC3=CC=C(CCCCN4C=CN=N4)C=C3)=CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+

> <INCHI_KEY>
ZTFBIUXIQYRUNT-MDWZMJQESA-N

> <FORMULA>
C25H23F3N4O2

> <MOLECULAR_WEIGHT>
468.48

> <EXACT_MASS>
468.177310486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
48.819945822932034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[4-({2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl}methoxy)phenyl]butyl}-1H-1,2,3-triazole

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
5.955711998

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7998910777321678

> <JCHEM_POLAR_SURFACE_AREA>
65.97

> <JCHEM_REFRACTIVITY>
133.9816

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mubritinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12682

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mubritinib

> <SYNONYMS>
Mubritinib

$$$$