MST
  Mrv0541 02241213562D          

 16 16  0  0  0  0            999 V2000
    0.8283    0.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -0.4436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -0.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    2.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08215

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC1=NC(NC(C)(C)C)=NC(SC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.19939266023464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.136116323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19N5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8766310783333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
241.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.938656949531989

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.306650382503733

> <JCHEM_PKA_STRONGEST_BASIC>
5.71593744226887

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
74.06029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbutryn

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE

$$$$