132916
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 52 57  0     1  0  0  0  0  0999 V2000
   -0.7632   -1.0362    3.3953 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    3.2806    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    1.8785   -2.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499    1.2753   -0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    0.6810    0.8291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    0.8449   -1.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -0.6008   -4.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -0.1187   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    1.6667   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    0.4610   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.6634   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -0.9785    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    2.0961   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    1.5740   -0.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2214   -0.4551    1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -2.0215   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -2.3462    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -2.8587   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.2959    2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    1.0700   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    0.3382   -3.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.5535    3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -1.8299    2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -1.0670   -5.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -0.3995   -5.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474    0.4782   -4.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -2.3398    4.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600   -2.6127    3.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -2.0013   -6.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7329   -0.6840   -6.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -2.8697    4.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -2.2633   -7.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.6044   -7.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5836    2.5697   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731    1.8106    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    0.6577   -1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.2259   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    2.4140   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464   -2.4322   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -3.0048    0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -3.9151   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.2002   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -1.6306    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.8820   -3.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    1.1400   -4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369   -2.5407    5.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -3.0260    2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -2.5190   -5.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -0.1766   -7.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -3.4833    4.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -2.9884   -8.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -1.8221   -8.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
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  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
 14  6  1  0  0  0  0
  6 20  1  0  0  0  0
  6 42  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 44  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
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  9 35  1  0  0  0  0
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 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWLAAAAwYMAABAAAAFiB9AAAHwAQAAAADAjBngwxwPPJkACoAyVyVACCgCAnAiAImaG4ZNiIYPLAlbGUIQhglwLIyYcYicCeAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WKJDXKWFGJWGAS-XMMPIXPASA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
438.149204

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19FN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.453063

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN2C(=O)C(N=C(C3=C2C1=CC=C3)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN2C(=O)[C@H](N=C(C3=C2C1=CC=C3)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5

> <PUBCHEM_CACTVS_TPSA>
77.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.149204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
42

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  17  8
16  18  8
17  18  8
19  22  8
19  23  8
21  26  8
22  27  8
23  28  8
24  25  8
24  29  8
25  26  8
25  30  8
27  31  8
28  31  8
29  32  8
30  33  8
32  33  8
14  6  5
7  21  8
7  24  8
8  11  8
8  12  8

$$$$