44251605
  -OEChem-10051722583D

 36 38  0     1  0  0  0  0  0999 V2000
   -3.1825   -1.6239   -1.6445 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    2.2250    0.0175 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    2.4796   -0.9852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.0131    0.5075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -0.0060   -1.0986 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -1.8826   -0.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -0.1143    0.6768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -0.4213    1.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0712   -1.9524    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.3631    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2678   -0.1151    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -2.3776   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.2201    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    1.6567    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.4350   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.4899   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    2.3669   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    1.7835   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.1188   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -1.2862   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    0.4279    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -1.2524   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -2.4271    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -2.3720    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -0.6310    3.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.9577    2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   -0.4288    3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -2.1435   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559   -3.4654   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.2131    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    3.3737   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132    0.6830   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -0.3646   -1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871   -1.8001   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    1.3423    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069   -1.7096   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  2  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
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13065

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJQMRGWYPNIERM-HNNXBMFYSA-N/SDF?record_type=3d

> <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

$$$$