Mrv1652306031605582D          

 30 32  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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
    3.5724    2.0625    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
    2.1434    2.0625    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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    3.8230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
 10  1  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  2  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  2  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 30 18  1  0  0  0  0
 30 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042571

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C(O)=NC(=O)N(C2=CC=C(OC3=CC=C(C=C3)S(=O)C(F)(F)F)C(C)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

> <INCHI_KEY>
QWKYIPKCLAUFCM-UHFFFAOYSA-N

> <FORMULA>
C18H14F3N3O5S

> <MOLECULAR_WEIGHT>
441.38

> <EXACT_MASS>
441.060626226

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.713753118671264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfinylphenoxy)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
4.293533536

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.908908409329455

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7034347987153144

> <JCHEM_POLAR_SURFACE_AREA>
99.51

> <JCHEM_REFRACTIVITY>
100.25970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfinylphenoxy)phenyl]-1,3,5-triazine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
toltrazuril sulfoxide

> <CAS>
69004-15-5

$$$$