71305061
  -OEChem-05042415232D

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    3.3660   -5.7631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.7631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -3.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -4.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5981   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0981    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -1.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4081    0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -4.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9081    4.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 25  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  2  0  0  0  0
  9 19  1  0  0  0  0
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  9 41  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 10 42  1  0  0  0  0
 11 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71305061

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
769

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7scAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAAABwAAAHwAQAAAADJzhnh4/wJLIFAC4BzV3dACigCE3AiAI2CG4ZNkI4PLAlbGcIQhmlADIyY+YyOAOgAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-phenyl]-5-cyano-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyano-2-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[(4<I>R</I>,5<I>R</I>,6<I>S</I>)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[(4R,5R,6S)-2-azanyl-5-fluoranyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-phenyl]-5-cyano-picolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UMHIFKHNODSZCU-RLFYNMQTSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
439.10676552

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14F5N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
439.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(OC(=N1)N)C(F)(F)F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.10676552

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
14  1  6
11  26  8
11  29  8
13  17  6
15  18  6
16  20  8
16  21  8
20  22  8
21  23  8
22  24  8
23  24  8
26  27  8
27  28  8
28  30  8
29  30  8

$$$$