Mrv1909 05201915112D          

 26 28  0  0  1  0            999 V2000
   -0.8125   -3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4323   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -5.7252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -5.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.4877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -2.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -1.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -1.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    2.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606   -3.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -4.3618    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
 11 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15307

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]1(C=CSC(N)=N1)C1=CC(NC(=O)C2=NC=C(C=C2)C#N)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1

> <INCHI_KEY>
VLLFGVHGKLDDLW-SFHVURJKSA-N

> <FORMULA>
C18H14FN5OS

> <MOLECULAR_WEIGHT>
367.4

> <EXACT_MASS>
367.090309428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
36.63915118291146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.7018906960000004

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.921844382634335

> <JCHEM_PKA_STRONGEST_BASIC>
7.1315427978357

> <JCHEM_POLAR_SURFACE_AREA>
104.16

> <JCHEM_REFRACTIVITY>
100.44480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15307

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Atabecestat

> <SYNONYMS>
Atabecestat; JNJ-54861911

$$$$