Mrv1652306031606512D          

 18 19  0  0  0  0            999 V2000
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    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
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  4  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043364

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)C1=NC(=NC2CC2)N=C(NC(C)(C)C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5OS/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)18(4)17/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
VZKQTLMMAWDPBI-UHFFFAOYSA-N

> <FORMULA>
C11H19N5OS

> <MOLECULAR_WEIGHT>
269.37

> <EXACT_MASS>
269.131031426

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.697781821453038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-4-(cyclopropylimino)-6-methanesulfinyl-1,4-dihydro-1,3,5-triazin-2-amine

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.16688557930460715

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.65846128834396

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2066367311658475

> <JCHEM_PKA_STRONGEST_BASIC>
4.299520260123828

> <JCHEM_POLAR_SURFACE_AREA>
78.21000000000001

> <JCHEM_REFRACTIVITY>
72.5546

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-4-(cyclopropylimino)-6-methanesulfinyl-1H-1,3,5-triazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
cybutrynesulfoxide

$$$$