70249333
  -OEChem-04252413022D

 56 59  0     0  0  0  0  0  0999 V2000
    2.8660   -2.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    2.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    5.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    5.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    6.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    6.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 26  2  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8 24  2  0  0  0  0
  8 26  1  0  0  0  0
  9 32  3  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70249333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAzhng491vfIFACwBzRnZACiiCkxIqAJ2KA+7JmPrqLE+duPPCru0Bva6C+w0BMOKEABAgACQABQgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-fluoro-4-[[7-(3-morpholinopropoxy)quinazolin-6-yl]oxymethylamino]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
3-fluoro-4-[[7-[3-(4-morpholinyl)propoxy]-6-quinazolinyl]oxymethylamino]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-fluoro-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxymethylamino]benzonitrile

> <PUBCHEM_IUPAC_NAME>
3-fluoro-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxymethylamino]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-fluoranyl-4-[[7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxymethylamino]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-fluoro-4-[[7-(3-morpholinopropoxy)quinazolin-6-yl]oxymethylamino]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24FN5O3/c24-19-10-17(13-25)2-3-20(19)28-16-32-22-11-18-14-26-15-27-21(18)12-23(22)31-7-1-4-29-5-8-30-9-6-29/h2-3,10-12,14-15,28H,1,4-9,16H2

> <PUBCHEM_IUPAC_INCHIKEY>
JEIURVDHXITCMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
437.18631781

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCCOC2=C(C=C3C=NC=NC3=C2)OCNC4=C(C=C(C=C4)C#N)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCCOC2=C(C=C3C=NC=NC3=C2)OCNC4=C(C=C(C=C4)C#N)F

> <PUBCHEM_CACTVS_TPSA>
92.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.18631781

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  22  8
19  20  8
20  21  8
21  22  8
21  24  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
30  31  8
6  20  8
6  26  8
8  24  8
8  26  8

$$$$