71180267
  -OEChem-05082401062D

 52 56  0     0  0  0  0  0  0999 V2000
    3.7205    1.0104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -0.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    2.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    0.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544   -2.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    3.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4564    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    2.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1224   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    3.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5865    3.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696    3.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -0.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855   -0.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   -1.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2005   -0.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    3.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855   -2.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221    2.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    4.6304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    1.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5855   -3.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3175    3.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -4.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   -4.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2574   -4.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0305   -3.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    2.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    3.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  2  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 25  2  0  0  0  0
  7 29  1  0  0  0  0
  7 33  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 26  1  0  0  0  0
 19 29  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 28  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 24 43  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 26 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71180267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/gAAHQAQAAAADAjBHww/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIaOLA2dGUJAhogALIyCcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(2,4-difluorophenyl)-N-[(6-methyl-2-pyridyl)methyl]-2-(3-pyridyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2,4-difluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]-2-(3-pyridinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2,4-difluorophenyl)-<I>N</I>-[(6-methylpyridin-2-yl)methyl]-2-pyridin-3-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
7-(2,4-difluorophenyl)-N-[(6-methylpyridin-2-yl)methyl]-2-pyridin-3-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[2,4-bis(fluoranyl)phenyl]-N-[(6-methylpyridin-2-yl)methyl]-2-pyridin-3-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(2,4-difluorophenyl)-2-(3-pyridyl)quinazolin-4-yl]-[(6-methyl-2-pyridyl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19F2N5/c1-16-4-2-6-20(31-16)15-30-26-22-9-7-17(21-10-8-19(27)13-23(21)28)12-24(22)32-25(33-26)18-5-3-11-29-14-18/h2-14H,15H2,1H3,(H,30,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
PYPWSMYGHXLYQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
439.16085195

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19F2N5

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CC=C1)CNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=C(C=C4)F)F)C5=CN=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CC=C1)CNC2=NC(=NC3=C2C=CC(=C3)C4=C(C=C(C=C4)F)F)C5=CN=CC=C5

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.16085195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11  12  8
11  14  8
13  14  8
16  20  8
16  21  8
18  22  8
19  26  8
19  29  8
20  23  8
21  24  8
22  28  8
23  27  8
24  27  8
25  30  8
26  32  8
28  30  8
32  33  8
4  17  8
4  9  8
5  10  8
5  17  8
6  18  8
6  25  8
7  29  8
7  33  8
8  10  8
8  13  8
8  9  8
9  12  8

$$$$