71181317
  -OEChem-04242404202D

 39 42  0     0  0  0  0  0  0999 V2000
    3.7436    3.0137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -1.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -1.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -2.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283   -1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    1.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296   -0.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.6337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6861   -3.5507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061   -2.4768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    1.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311    0.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311    1.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  2  0  0  0  0
  4 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  2  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  0  0  0  0
 19 24  2  0  0  0  0
 19 32  1  0  0  0  0
 20 25  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71181317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAACx/gAAHQAQAAAADAjBHww/8PbIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgMAOwAAAQAACAACAAACAAAQAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
7-(2,6-difluoropyridin-4-yl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H13F2N5/c1-22-19-14-5-4-11(13-8-16(20)25-17(21)9-13)7-15(14)24-18(26-19)12-3-2-6-23-10-12/h2-10H,1H3,(H,22,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UKIJIRDPRCGBBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
349.11390176

> <PUBCHEM_MOLECULAR_FORMULA>
C19H13F2N5

> <PUBCHEM_MOLECULAR_WEIGHT>
349.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC(=NC2=C1C=CC(=C2)C3=CC(=NC(=C3)F)F)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC(=NC2=C1C=CC(=C2)C3=CC(=NC(=C3)F)F)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.11390176

> <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>
10  11  8
10  14  8
13  14  8
15  18  8
15  19  8
17  20  8
17  22  8
18  23  8
19  24  8
20  25  8
25  26  8
3  16  8
3  9  8
4  12  8
4  16  8
6  23  8
6  24  8
7  22  8
7  26  8
8  12  8
8  13  8
8  9  8
9  11  8

$$$$