Mrv1572004221606042D          

 38 42  0  0  0  0            999 V2000
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   -0.7676    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8220   -2.4373    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
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM019759

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC2=C(OC(CN(CC3=CC=CC=C3)C(O)=NC3=C(F)C=C(F)C=C3F)=C2C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)

> <INCHI_KEY>
GJRPAGNTTAPJCC-UHFFFAOYSA-N

> <FORMULA>
C30H22ClF3N2O2

> <MOLECULAR_WEIGHT>
534.96

> <EXACT_MASS>
534.1321901

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.45656187074898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-benzyl-N-{[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl}-N'-(2,4,6-trifluorophenyl)carbamimidic acid

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
8.822487447

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.535471113465799

> <JCHEM_PKA_STRONGEST_BASIC>
-0.06662653416984121

> <JCHEM_POLAR_SURFACE_AREA>
48.97

> <JCHEM_REFRACTIVITY>
144.11939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-N-{[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl}-N'-(2,4,6-trifluorophenyl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
FR145237

> <CAS>
146011-65-6

> <SYNONYMS>
3-benzyl-3-{[3-(4-chlorophenyl)-5-methyl-1-benzofuran-2-yl]methyl}-1-(2,4,6-trifluorophenyl)urea

$$$$