71180271
  -OEChem-04242417302D

 52 56  0     0  0  0  0  0  0999 V2000
    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
    4.5961    3.5071    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
    8.1224   -2.5171    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
    2.8602    2.5138    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
    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
    2.8641    3.5137    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
    3.7219    1.3904    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
    3.7344    4.6304    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
   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 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  2  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 24  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 25  1  0  0  0  0
 18 27  2  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 28  2  0  0  0  0
 22 42  1  0  0  0  0
 23 28  1  0  0  0  0
 23 43  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 25 44  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71180271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/gAAHQAQAAAADAjBHww/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIaOLA2dGUJAhogALIyCcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H20FN5/c1-17-4-2-6-22(30-17)16-29-26-23-12-9-19(18-7-10-21(27)11-8-18)14-24(23)31-25(32-26)20-5-3-13-28-15-20/h2-15H,16H2,1H3,(H,29,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
BEAMDZSZTADCKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
421.17027382

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20FN5

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.17027382

> <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>
10  11  8
10  13  8
12  13  8
15  19  8
15  20  8
17  21  8
18  25  8
18  27  8
19  22  8
20  23  8
21  26  8
22  28  8
23  28  8
24  29  8
25  31  8
26  29  8
3  16  8
3  8  8
31  32  8
4  16  8
4  9  8
5  17  8
5  24  8
6  27  8
6  32  8
7  12  8
7  8  8
7  9  8
8  11  8

$$$$