Mrv2304 10042317442D          

 37 41  0  0  0  0            999 V2000
    2.3815    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -8.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973   -7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2473   -7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  7 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 23  2  0  0  0  0
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 31 33  1  0  0  0  0
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 35 36  2  0  0  0  0
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 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18632

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CNC(=N1)C1=CC=C(C2=C1C(=O)NC2)C1=CC=C(NC(=O)NC2=CC=CC(=C2)C(F)(F)F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37)

> <INCHI_KEY>
BOLRZWTVMUHQQU-UHFFFAOYSA-N

> <FORMULA>
C26H19F4N5O2

> <MOLECULAR_WEIGHT>
509.465

> <EXACT_MASS>
509.147487524

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4775298452236991

> <JCHEM_AVERAGE_POLARIZABILITY>
48.13357064708322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-fluoro-4-[7-(4-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]phenyl}-1-[3-(trifluoromethyl)phenyl]urea

> <JCHEM_LOGP>
4.649644997666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.658770136403726

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.28192268415448

> <JCHEM_PKA_STRONGEST_BASIC>
5.939937853419391

> <JCHEM_POLAR_SURFACE_AREA>
98.91

> <JCHEM_REFRACTIVITY>
142.55669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-fluoro-4-[7-(4-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl}-1-[3-(trifluoromethyl)phenyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18632

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
1-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)-urea

> <SYNONYMS>
Urea, n-(4-(2,3-dihydro-7-(5-methyl-1h-imidazol-2-yl)-1-oxo-1h-isoindol-4-yl)-3-fluorophenyl)-n'-(3-(trifluoromethyl)phenyl)

$$$$