5942970
  -OEChem-05142406492D

 46 50  0     1  0  0  0  0  0999 V2000
    7.1892    4.5373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552    0.0373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892   -1.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0014    0.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0014   -1.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    0.5373    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4292    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5850   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0552    3.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088   -2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -3.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -4.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7261    0.8473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    1.0509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    0.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -0.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -0.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -1.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1940    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9812   -2.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    1.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050   -0.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    3.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    3.3473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -4.3110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016   -1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -5.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -2.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5942970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAQAAAAAwYIEAAAAAAECBQAAAHQAYAAAADCjBGAwxAIJiAACgAiRDZACCAAEgAAAdqIAIBIiIICKAmRGEIAhggAIIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylene]-6,7,8,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-1<I>H</I>-[1,2,4]triazolo[5,1-b]quinazoline

> <PUBCHEM_IUPAC_NAME>
(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-9-(4-fluorophenyl)-5-[(4-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(4-fluorobenzylidene)-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18F2N4/c23-17-8-4-14(5-9-17)12-16-2-1-3-19-20(16)27-22-25-13-26-28(22)21(19)15-6-10-18(24)11-7-15/h4-13,21H,1-3H2,(H,25,26,27)/b16-12+

> <PUBCHEM_IUPAC_INCHIKEY>
QLQTYYJYZIXFON-FOWTUZBSSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
376.14995292

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18F2N4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=CC2=CC=C(C=C2)F)C3=C(C1)C(N4C(=N3)N=CN4)C5=CC=C(C=C5)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C/C(=C\C2=CC=C(C=C2)F)/C3=C(C1)C(N4C(=N3)N=CN4)C5=CC=C(C=C5)F

> <PUBCHEM_CACTVS_TPSA>
40

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.14995292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  17  8
14  18  8
17  21  8
18  22  8
20  24  8
20  25  8
21  23  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
8  14  3

$$$$