56575953
  -OEChem-05132414582D

 50 53  0     1  0  0  0  0  0999 V2000
    8.9962   -3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56575953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADCjhnx4x8PfIFACgAyZiZACCgCkhAqAJmKA4ZJiKaKLA2dGXJAhokALYyCcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(difluoromethyl)-N-[2-(4-fluorophenyl)-2-morpholino-ethyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(difluoromethyl)-N-[2-(4-fluorophenyl)-2-(4-morpholinyl)ethyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(difluoromethyl)-<I>N</I>-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(difluoromethyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis(fluoranyl)methyl]-N-[2-(4-fluorophenyl)-2-morpholin-4-yl-ethyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(difluoromethyl)quinazolin-4-yl]-[2-(4-fluorophenyl)-2-morpholino-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21F3N4O/c22-15-7-5-14(6-8-15)18(28-9-11-29-12-10-28)13-25-20-16-3-1-2-4-17(16)26-21(27-20)19(23)24/h1-8,18-19H,9-13H2,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QSVYMHZLNHPLJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
402.16674579

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C(CNC2=NC(=NC3=CC=CC=C32)C(F)F)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C(CNC2=NC(=NC3=CC=CC=C32)C(F)F)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.16674579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  16  8
13  17  8
16  19  8
17  20  8
18  21  8
19  22  8
20  22  8
21  23  8
21  24  8
23  26  8
24  27  8
26  28  8
27  28  8
7  18  8
7  25  8
8  23  8
8  25  8
9  12  3

$$$$