Mrv1909 05201914502D          

 30 33  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8109   -2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3462   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -4.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -6.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9504   -8.0041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -7.4229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0107   -5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15105

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1C[C@H]2CSC(N)=N[C@]2(CO1)C1=NC(NC(=O)C2=NC=C(OC(F)F)C=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1

> <INCHI_KEY>
ZLZUHACSRMOLLV-RAALSFIWSA-N

> <FORMULA>
C18H19F2N5O3S2

> <MOLECULAR_WEIGHT>
455.5

> <EXACT_MASS>
455.089738166

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.368100565750524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(4aR,6S,8aR)-2-amino-6-methyl-4H,4aH,5H,6H,8H,8aH-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl}-5-(difluoromethoxy)pyridine-2-carboxamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.165137365666665

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111111270456352

> <JCHEM_PKA_STRONGEST_BASIC>
6.9545919572717345

> <JCHEM_POLAR_SURFACE_AREA>
111.72

> <JCHEM_REFRACTIVITY>
109.202

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-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>
DB15105

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-06751979

$$$$