Mrv1652310211600482D          

 27 30  0  0  1  0            999 V2000
    0.3824   -3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850   -3.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -3.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -4.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -4.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847   -5.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -4.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -5.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659   -6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -5.8471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -6.4814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -1.7816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17  4  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 24 26  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12547

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=N[C@]2(COC[C@H]2CS1)C1=C(F)C=CC(NC(=O)C2=CC=C(F)C=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1

> <INCHI_KEY>
NIDRNVHMMDAAIK-YPMLDQLKSA-N

> <FORMULA>
C18H16F2N4O2S

> <MOLECULAR_WEIGHT>
390.41

> <EXACT_MASS>
390.096203271

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8859623788741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H,7aH-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.4505945239999996

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.548282901027681

> <JCHEM_PKA_STRONGEST_BASIC>
7.478383270637882

> <JCHEM_POLAR_SURFACE_AREA>
89.6

> <JCHEM_REFRACTIVITY>
98.783

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(4aS,7aS)-2-amino-4H,4aH,5H,7H-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12547

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-2886721

$$$$