Mrv1652310211604362D          

 22 24  0  0  1  0            999 V2000
   -1.5269   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -2.8377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2822   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.4877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -3.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -4.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663   -2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -1.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -3.1243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -0.3098    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    0.8952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    1.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13065

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(CCSC(N)=N1)C1=CC(=C(F)C=C1F)C1=CN=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1

> <INCHI_KEY>
MJQMRGWYPNIERM-HNNXBMFYSA-N

> <FORMULA>
C15H14F2N4S

> <MOLECULAR_WEIGHT>
320.36

> <EXACT_MASS>
320.090723967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.71920994863877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4957291223333327

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.234817908259801

> <JCHEM_POLAR_SURFACE_AREA>
64.16

> <JCHEM_REFRACTIVITY>
83.561

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13065

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2811376

$$$$