49837968
  -OEChem-05122419172D

 43 46  0     1  0  0  0  0  0999 V2000
    5.4641   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1424   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   -1.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -1.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913   -4.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   -3.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 23  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  6  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  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
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49837968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sYBAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEABwAAAHwQQAAAADYjl3g69wJLIFAioAzV3dACCkCF3AjAI2CG4ZNgKYPLglbGXIQhm1AHIyYeY2OMOgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-phenyl]-5-fluoro-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoro-2-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[(4<I>a</I><I>S</I>,7<I>a</I><I>S</I>)-2-amino-4,4<I>a</I>,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7<I>a</I>-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(4aS,7aS)-2-azanyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoranyl-phenyl]-5-fluoranyl-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(4aS,7aS)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-phenyl]-5-fluoro-picolinamide

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
NIDRNVHMMDAAIK-YPMLDQLKSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
390.09620326

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16F2N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CSC(=NC2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.09620326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  6
11  28  6
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
23  24  8
24  25  8
25  27  8
26  27  8
9  23  8
9  26  8

$$$$