Mrv1572004221606142D          

 20 22  0  0  0  0            999 V2000
    2.7111   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -3.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -2.4890    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
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -0.4005    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
    2.0399   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    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
    1.8538    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    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
 12 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 18 12  1  4  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019927

> <DATABASE_NAME>
chemdb

> <SMILES>
C(CC1=CC=CC=C1)N=C1NC(=CS1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N2S/c1-3-7-14(8-4-1)11-12-18-17-19-16(13-20-17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)

> <INCHI_KEY>
WEEYMMXMBFJUAI-UHFFFAOYSA-N

> <FORMULA>
C17H16N2S

> <MOLECULAR_WEIGHT>
280.39

> <EXACT_MASS>
280.103419697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.73255586471335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-N-(4-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene)ethan-1-amine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.024485848666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.293925381531647

> <JCHEM_PKA_STRONGEST_BASIC>
2.6340195826392763

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
86.936

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-N-(4-phenyl-3H-1,3-thiazol-2-ylidene)ethanamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Fanetizole

> <CAS>
79069-94-6

$$$$