Mrv1652310201623502D          

 28 30  0  0  1  0            999 V2000
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   -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 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -5.7252    0.0000 N   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
   -0.9966   -4.4877    0.0000 N   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
   -0.2822   -6.5502    0.0000 C   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
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    0.4963   -2.0360    0.0000 C   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
    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 C   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
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  6  0  0  0
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 16 17  2  0  0  0  0
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 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12285

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(N)=N[C@@](C)(CS1(=O)=O)C1=CC(NC(=O)C2=CC=C(F)C=N2)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1

> <INCHI_KEY>
YHYKUSGACIYRML-KRWDZBQOSA-N

> <FORMULA>
C17H17F2N5O3S

> <MOLECULAR_WEIGHT>
409.41

> <EXACT_MASS>
409.102016927

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38681560763743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.2279412743333333

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.74435947279619

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.554768353694309

> <JCHEM_PKA_STRONGEST_BASIC>
5.677612160336225

> <JCHEM_POLAR_SURFACE_AREA>
117.75000000000001

> <JCHEM_REFRACTIVITY>
98.79529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1lambda6,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12285

> <SECONDARY_ACCESSION_NUMBERS>
DB08929

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Verubecestat

> <SYNONYMS>
Verubecestat

$$$$