56575342
  -OEChem-05112413542D

 45 48  0     0  0  0  0  0  0999 V2000
    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
    8.1301   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -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
    9.8622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2500    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
    8.9962   -1.7500    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
    7.2641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    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
    5.5321   -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
    3.8000    1.2500    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
   10.0742   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.0600    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
    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 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  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 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56575342

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx/AAAHQAQAAAADAjBHxQ98PfIEACgAzZnZACCgCkxEqAJ2CA4dJiIaOLA2dGUJAhokALIyCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(difluoromethyl)-N-[6-(1-piperidyl)-3-pyridyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(difluoromethyl)-N-[6-(1-piperidinyl)-3-pyridinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(difluoromethyl)-<I>N</I>-(6-piperidin-1-ylpyridin-3-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(difluoromethyl)-N-(6-piperidin-1-ylpyridin-3-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis(fluoranyl)methyl]-N-(6-piperidin-1-ylpyridin-3-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(difluoromethyl)quinazolin-4-yl]-(6-piperidino-3-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19F2N5/c20-17(21)19-24-15-7-3-2-6-14(15)18(25-19)23-13-8-9-16(22-12-13)26-10-4-1-5-11-26/h2-3,6-9,12,17H,1,4-5,10-11H2,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
SWTKAJANVUJDNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
355.16085195

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19F2N5

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)C2=NC=C(C=C2)NC3=NC(=NC4=CC=CC=C43)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)C2=NC=C(C=C2)NC3=NC(=NC4=CC=CC=C43)C(F)F

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.16085195

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
14  15  8
15  16  8
16  17  8
18  19  8
19  20  8
19  21  8
20  23  8
21  24  8
23  25  8
24  25  8
4  13  8
4  17  8
6  18  8
6  22  8
7  20  8
7  22  8

$$$$