70702462
  -OEChem-04192419312D

 44 47  0     0  0  0  0  0  0999 V2000
    3.8080   -2.3548    0.0000 F  -1  0  0  0  0  0  0  0  0  0  0  0
   10.4212    2.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6941    0.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617   -1.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -1.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1105    1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941   -0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595   -0.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6479   -0.5144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3141    0.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -1.0204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    2.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572   -0.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041   -0.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7311    0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7311    1.1556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    2.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572    1.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    1.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159    1.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.8556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  ISO  1   1  18
M  END
> <PUBCHEM_COMPOUND_CID>
70702462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB8AAAHwAIAAAADCjBngw+wJMIEACqAzV3VACChCQ1EiAY2CE4dNgIYPLAlZGUIQhghgDIyYcciMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[1-(2-(18F)fluoranyl-3-pyridyl)-5-methyl-triazol-4-yl]-2-isopropyl-isoindolin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[1-(2-(18F)fluoranyl-3-pyridinyl)-5-methyl-4-triazolyl]-2-propan-2-yl-3H-isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[1-(2-(<SUP>18</SUP>F)fluoranylpyridin-3-yl)-5-methyltriazol-4-yl]-2-propan-2-yl-3<I>H</I>-isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
5-[1-(2-(18F)fluoranylpyridin-3-yl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[1-(2-(18F)fluoranylpyridin-3-yl)-5-methyl-1,2,3-triazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[1-(2-(18F)fluoranyl-3-pyridyl)-5-methyl-triazol-4-yl]-2-isopropyl-isoindolin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18FN5O/c1-11(2)24-10-14-9-13(6-7-15(14)19(24)26)17-12(3)25(23-22-17)16-5-4-8-21-18(16)20/h4-9,11H,10H2,1-3H3/i20-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZUWMBBZBDLJVHD-LRFGSCOBSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
350.152073

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18FN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=NN1C2=C(N=CC=C2)[18F])C3=CC4=C(C=C3)C(=O)N(C4)C(C)C

> <PUBCHEM_CACTVS_TPSA>
63.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.152073

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  15  8
13  14  8
14  18  8
15  18  8
19  20  8
22  23  8
22  24  8
23  25  8
25  26  8
4  20  8
4  6  8
5  19  8
5  6  8
7  24  8
7  26  8

$$$$