Mrv1652306031608292D          

 22 24  0  0  0  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    0.6282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960   -1.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -1.9957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  4  0  0  0
 19 16  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044709

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(F)C1=NC(=N)NC(N1)=NC1C(C)CC2=C1C=C(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H20FN5/c1-8-4-5-11-7-9(2)13(12(11)6-8)19-16-21-14(10(3)17)20-15(18)22-16/h4-6,9-10,13H,7H2,1-3H3,(H3,18,19,20,21,22)

> <INCHI_KEY>
YFONKFDEZLYQDH-UHFFFAOYSA-N

> <FORMULA>
C16H20FN5

> <MOLECULAR_WEIGHT>
301.369

> <EXACT_MASS>
301.170273827

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.59477366108621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-6-(1-fluoroethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.9858013495804463

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.101748046580024

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.001254668675513

> <JCHEM_PKA_STRONGEST_BASIC>
6.5336236821047615

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
93.7442

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N2-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-6-(1-fluoroethyl)-1,3-dihydro-1,3,5-triazine-2,4-diimine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-[(1R,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1RS)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine

> <CAS>
950782-86-2

$$$$