Mrv1909 02092016412D          

 16 16  0  0  0  0            999 V2000
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  2  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08215

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC1=NC(SC)=NC(NC(C)(C)C)=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>
IROINLKCQGIITA-UHFFFAOYSA-N

> <FORMULA>
C10H19N5S

> <MOLECULAR_WEIGHT>
241.356

> <EXACT_MASS>
241.136116323

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3411164061769799

> <JCHEM_AVERAGE_POLARIZABILITY>
27.19002923554548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N2-tert-butyl-N4-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8766310783333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.938657283409297

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.306650521996422

> <JCHEM_PKA_STRONGEST_BASIC>
6.715936968923476

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
74.06030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Terbutryn

> <SYNONYMS>
Terbutryn; Terbutryne

$$$$