Mrv1572004191602202D          

 31 32  0  0  0  0            999 V2000
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
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 25 19  1  0  0  0  0
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 27 11  1  0  0  0  0
 28  4  1  0  0  0  0
 28 18  1  0  0  0  0
 29 10  1  0  0  0  0
 29 17  1  0  0  0  0
 30 12  1  0  0  0  0
 30 19  1  0  0  0  0
 31 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008309

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(OC)=C(/C(=O)OC)C1=CC=CC=C1COC1=NC(OC(C)C)=NC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+

> <INCHI_KEY>
MXWAGQASUDSFBG-RVDMUPIBSA-N

> <FORMULA>
C20H21F3N2O5

> <MOLECULAR_WEIGHT>
426.392

> <EXACT_MASS>
426.140256273

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.29492587828333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-3-methoxy-2-[2-({[2-(propan-2-yloxy)-6-(trifluoromethyl)pyrimidin-4-yl]oxy}methyl)phenyl]prop-2-enoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.898622960333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.403118549002401

> <JCHEM_POLAR_SURFACE_AREA>
79.77000000000001

> <JCHEM_REFRACTIVITY>
102.47340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluacrypyrim

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fluacrypyrim

> <CAS>
229977-93-9

$$$$