Mrv1572004191602142D          

 28 30  0  0  0  0            999 V2000
   -0.6077    0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1228    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    1.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    3.6741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817    2.6956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    3.0387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.9402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    4.2422    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.8132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 17  1  0  0  0  0
 23 17  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  2  0  0  0  0
 25 13  2  0  0  0  0
 25 16  1  0  0  0  0
 26 14  2  0  0  0  0
 26 17  1  0  0  0  0
 27 12  1  0  0  0  0
 27 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008090

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)\N=C1/S\C(=N/C2=CC=CC=C2)N(/C/1=N/C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F6N4S/c18-16(19,20)25-13-14(26-17(21,22)23)28-15(24-11-7-3-1-4-8-11)27(13)12-9-5-2-6-10-12/h1-10H/b24-15-,25-13+,26-14-

> <INCHI_KEY>
IZFZCMFMJKDHJZ-BANPTERESA-N

> <FORMULA>
C17H10F6N4S

> <MOLECULAR_WEIGHT>
416.35

> <EXACT_MASS>
416.05303649

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.539393205389075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,5Z)-N2,3-diphenyl-N4,N5-bis(trifluoromethyl)-1,3-thiazolidine-2,4,5-triimine

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
8.102612771333332

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.928878754924944

> <JCHEM_POLAR_SURFACE_AREA>
40.32

> <JCHEM_REFRACTIVITY>
87.57970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,5Z)-N2,3-diphenyl-N4,N5-bis(trifluoromethyl)-1,3-thiazolidine-2,4,5-triimine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flubenzimine

> <CAS>
37893-02-0

$$$$