Mrv1652306031606092D          

 37 40  0  0  0  0            999 V2000
   -4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
   -1.4289    2.4750    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    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
   -4.2868    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17  1  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 19  3  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23  6  2  0  0  0  0
 24  7  2  0  0  0  0
 24 23  1  0  0  0  0
 25 19  2  0  0  0  0
 26 22  2  0  0  0  0
 27 25  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
 32 16  3  0  0  0  0
 33 20  1  0  0  0  0
 33 26  1  0  0  0  0
 34 21  1  4  0  0  0
 34 27  2  0  0  0  0
 35 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  4  0  0  0
 37 36  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042757

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=C(NC2=C(C#N)C(C)=C(N=NC3=CC=CC=C3C(F)(F)F)C(N2)=NC2=CC=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H23F3N6/c1-17-8-12-20(13-9-17)33-26-22(16-32)19(3)25(27(35-26)34-21-14-10-18(2)11-15-21)37-36-24-7-5-4-6-23(24)28(29,30)31/h4-15H,1-3H3,(H2,33,34,35)

> <INCHI_KEY>
FOICTPKVVFHDJU-UHFFFAOYSA-N

> <FORMULA>
C28H23F3N6

> <MOLECULAR_WEIGHT>
500.529

> <EXACT_MASS>
500.193629254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.29139074380138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-[(4-methylphenyl)amino]-6-[(4-methylphenyl)imino]-5-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}-1,6-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
7.5964709353333335

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.35344538953304

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.76961907658465

> <JCHEM_PKA_STRONGEST_BASIC>
5.201266104402515

> <JCHEM_POLAR_SURFACE_AREA>
84.92999999999999

> <JCHEM_REFRACTIVITY>
153.66779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-[(4-methylphenyl)amino]-6-[(4-methylphenyl)imino]-5-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}-1H-pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methyl-2,6-bis-p-tolylamino-5-(2-trifluoromethyl-phenylazo)-nicotinonitrile

> <CAS>
669005-94-1

$$$$